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_ElecEw_VdwLJ_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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);
107 __m128i ewitab_lo,ewitab_hi;
108 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
111 __m256 dummy_mask,cutoff_mask;
112 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
113 __m256 one = _mm256_set1_ps(1.0);
114 __m256 two = _mm256_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
133 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
134 beta2 = _mm256_mul_ps(beta,beta);
135 beta3 = _mm256_mul_ps(beta,beta2);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
144 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
145 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
146 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
148 jq1 = _mm256_set1_ps(charge[inr+1]);
149 jq2 = _mm256_set1_ps(charge[inr+2]);
150 jq3 = _mm256_set1_ps(charge[inr+3]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
153 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
154 qq11 = _mm256_mul_ps(iq1,jq1);
155 qq12 = _mm256_mul_ps(iq1,jq2);
156 qq13 = _mm256_mul_ps(iq1,jq3);
157 qq21 = _mm256_mul_ps(iq2,jq1);
158 qq22 = _mm256_mul_ps(iq2,jq2);
159 qq23 = _mm256_mul_ps(iq2,jq3);
160 qq31 = _mm256_mul_ps(iq3,jq1);
161 qq32 = _mm256_mul_ps(iq3,jq2);
162 qq33 = _mm256_mul_ps(iq3,jq3);
164 /* Avoid stupid compiler warnings */
165 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm256_setzero_ps();
202 fiy0 = _mm256_setzero_ps();
203 fiz0 = _mm256_setzero_ps();
204 fix1 = _mm256_setzero_ps();
205 fiy1 = _mm256_setzero_ps();
206 fiz1 = _mm256_setzero_ps();
207 fix2 = _mm256_setzero_ps();
208 fiy2 = _mm256_setzero_ps();
209 fiz2 = _mm256_setzero_ps();
210 fix3 = _mm256_setzero_ps();
211 fiy3 = _mm256_setzero_ps();
212 fiz3 = _mm256_setzero_ps();
214 /* Reset potential sums */
215 velecsum = _mm256_setzero_ps();
216 vvdwsum = _mm256_setzero_ps();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
222 /* Get j neighbor index, and coordinate index */
231 j_coord_offsetA = DIM*jnrA;
232 j_coord_offsetB = DIM*jnrB;
233 j_coord_offsetC = DIM*jnrC;
234 j_coord_offsetD = DIM*jnrD;
235 j_coord_offsetE = DIM*jnrE;
236 j_coord_offsetF = DIM*jnrF;
237 j_coord_offsetG = DIM*jnrG;
238 j_coord_offsetH = DIM*jnrH;
240 /* load j atom coordinates */
241 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 x+j_coord_offsetE,x+j_coord_offsetF,
244 x+j_coord_offsetG,x+j_coord_offsetH,
245 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
246 &jy2,&jz2,&jx3,&jy3,&jz3);
248 /* Calculate displacement vector */
249 dx00 = _mm256_sub_ps(ix0,jx0);
250 dy00 = _mm256_sub_ps(iy0,jy0);
251 dz00 = _mm256_sub_ps(iz0,jz0);
252 dx11 = _mm256_sub_ps(ix1,jx1);
253 dy11 = _mm256_sub_ps(iy1,jy1);
254 dz11 = _mm256_sub_ps(iz1,jz1);
255 dx12 = _mm256_sub_ps(ix1,jx2);
256 dy12 = _mm256_sub_ps(iy1,jy2);
257 dz12 = _mm256_sub_ps(iz1,jz2);
258 dx13 = _mm256_sub_ps(ix1,jx3);
259 dy13 = _mm256_sub_ps(iy1,jy3);
260 dz13 = _mm256_sub_ps(iz1,jz3);
261 dx21 = _mm256_sub_ps(ix2,jx1);
262 dy21 = _mm256_sub_ps(iy2,jy1);
263 dz21 = _mm256_sub_ps(iz2,jz1);
264 dx22 = _mm256_sub_ps(ix2,jx2);
265 dy22 = _mm256_sub_ps(iy2,jy2);
266 dz22 = _mm256_sub_ps(iz2,jz2);
267 dx23 = _mm256_sub_ps(ix2,jx3);
268 dy23 = _mm256_sub_ps(iy2,jy3);
269 dz23 = _mm256_sub_ps(iz2,jz3);
270 dx31 = _mm256_sub_ps(ix3,jx1);
271 dy31 = _mm256_sub_ps(iy3,jy1);
272 dz31 = _mm256_sub_ps(iz3,jz1);
273 dx32 = _mm256_sub_ps(ix3,jx2);
274 dy32 = _mm256_sub_ps(iy3,jy2);
275 dz32 = _mm256_sub_ps(iz3,jz2);
276 dx33 = _mm256_sub_ps(ix3,jx3);
277 dy33 = _mm256_sub_ps(iy3,jy3);
278 dz33 = _mm256_sub_ps(iz3,jz3);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
282 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
283 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
284 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
285 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
286 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
287 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
288 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
289 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
290 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
292 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
293 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
294 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
295 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
296 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
297 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
298 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
299 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
300 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
302 rinvsq00 = gmx_mm256_inv_ps(rsq00);
303 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
304 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
305 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
306 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
307 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
308 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
309 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
310 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
311 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
313 fjx0 = _mm256_setzero_ps();
314 fjy0 = _mm256_setzero_ps();
315 fjz0 = _mm256_setzero_ps();
316 fjx1 = _mm256_setzero_ps();
317 fjy1 = _mm256_setzero_ps();
318 fjz1 = _mm256_setzero_ps();
319 fjx2 = _mm256_setzero_ps();
320 fjy2 = _mm256_setzero_ps();
321 fjz2 = _mm256_setzero_ps();
322 fjx3 = _mm256_setzero_ps();
323 fjy3 = _mm256_setzero_ps();
324 fjz3 = _mm256_setzero_ps();
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 /* LENNARD-JONES DISPERSION/REPULSION */
332 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
333 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
334 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
335 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
336 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
343 /* Calculate temporary vectorial force */
344 tx = _mm256_mul_ps(fscal,dx00);
345 ty = _mm256_mul_ps(fscal,dy00);
346 tz = _mm256_mul_ps(fscal,dz00);
348 /* Update vectorial force */
349 fix0 = _mm256_add_ps(fix0,tx);
350 fiy0 = _mm256_add_ps(fiy0,ty);
351 fiz0 = _mm256_add_ps(fiz0,tz);
353 fjx0 = _mm256_add_ps(fjx0,tx);
354 fjy0 = _mm256_add_ps(fjy0,ty);
355 fjz0 = _mm256_add_ps(fjz0,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 r11 = _mm256_mul_ps(rsq11,rinv11);
363 /* EWALD ELECTROSTATICS */
365 /* Analytical PME correction */
366 zeta2 = _mm256_mul_ps(beta2,rsq11);
367 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
368 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
369 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
370 felec = _mm256_mul_ps(qq11,felec);
371 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
372 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
373 velec = _mm256_sub_ps(rinv11,pmecorrV);
374 velec = _mm256_mul_ps(qq11,velec);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm256_add_ps(velecsum,velec);
381 /* Calculate temporary vectorial force */
382 tx = _mm256_mul_ps(fscal,dx11);
383 ty = _mm256_mul_ps(fscal,dy11);
384 tz = _mm256_mul_ps(fscal,dz11);
386 /* Update vectorial force */
387 fix1 = _mm256_add_ps(fix1,tx);
388 fiy1 = _mm256_add_ps(fiy1,ty);
389 fiz1 = _mm256_add_ps(fiz1,tz);
391 fjx1 = _mm256_add_ps(fjx1,tx);
392 fjy1 = _mm256_add_ps(fjy1,ty);
393 fjz1 = _mm256_add_ps(fjz1,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 r12 = _mm256_mul_ps(rsq12,rinv12);
401 /* EWALD ELECTROSTATICS */
403 /* Analytical PME correction */
404 zeta2 = _mm256_mul_ps(beta2,rsq12);
405 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
406 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
407 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
408 felec = _mm256_mul_ps(qq12,felec);
409 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
410 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
411 velec = _mm256_sub_ps(rinv12,pmecorrV);
412 velec = _mm256_mul_ps(qq12,velec);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm256_add_ps(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm256_mul_ps(fscal,dx12);
421 ty = _mm256_mul_ps(fscal,dy12);
422 tz = _mm256_mul_ps(fscal,dz12);
424 /* Update vectorial force */
425 fix1 = _mm256_add_ps(fix1,tx);
426 fiy1 = _mm256_add_ps(fiy1,ty);
427 fiz1 = _mm256_add_ps(fiz1,tz);
429 fjx2 = _mm256_add_ps(fjx2,tx);
430 fjy2 = _mm256_add_ps(fjy2,ty);
431 fjz2 = _mm256_add_ps(fjz2,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 r13 = _mm256_mul_ps(rsq13,rinv13);
439 /* EWALD ELECTROSTATICS */
441 /* Analytical PME correction */
442 zeta2 = _mm256_mul_ps(beta2,rsq13);
443 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
444 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
445 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
446 felec = _mm256_mul_ps(qq13,felec);
447 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
448 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
449 velec = _mm256_sub_ps(rinv13,pmecorrV);
450 velec = _mm256_mul_ps(qq13,velec);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm256_add_ps(velecsum,velec);
457 /* Calculate temporary vectorial force */
458 tx = _mm256_mul_ps(fscal,dx13);
459 ty = _mm256_mul_ps(fscal,dy13);
460 tz = _mm256_mul_ps(fscal,dz13);
462 /* Update vectorial force */
463 fix1 = _mm256_add_ps(fix1,tx);
464 fiy1 = _mm256_add_ps(fiy1,ty);
465 fiz1 = _mm256_add_ps(fiz1,tz);
467 fjx3 = _mm256_add_ps(fjx3,tx);
468 fjy3 = _mm256_add_ps(fjy3,ty);
469 fjz3 = _mm256_add_ps(fjz3,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 r21 = _mm256_mul_ps(rsq21,rinv21);
477 /* EWALD ELECTROSTATICS */
479 /* Analytical PME correction */
480 zeta2 = _mm256_mul_ps(beta2,rsq21);
481 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
482 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
483 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
484 felec = _mm256_mul_ps(qq21,felec);
485 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
486 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
487 velec = _mm256_sub_ps(rinv21,pmecorrV);
488 velec = _mm256_mul_ps(qq21,velec);
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velecsum = _mm256_add_ps(velecsum,velec);
495 /* Calculate temporary vectorial force */
496 tx = _mm256_mul_ps(fscal,dx21);
497 ty = _mm256_mul_ps(fscal,dy21);
498 tz = _mm256_mul_ps(fscal,dz21);
500 /* Update vectorial force */
501 fix2 = _mm256_add_ps(fix2,tx);
502 fiy2 = _mm256_add_ps(fiy2,ty);
503 fiz2 = _mm256_add_ps(fiz2,tz);
505 fjx1 = _mm256_add_ps(fjx1,tx);
506 fjy1 = _mm256_add_ps(fjy1,ty);
507 fjz1 = _mm256_add_ps(fjz1,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 r22 = _mm256_mul_ps(rsq22,rinv22);
515 /* EWALD ELECTROSTATICS */
517 /* Analytical PME correction */
518 zeta2 = _mm256_mul_ps(beta2,rsq22);
519 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
520 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
521 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
522 felec = _mm256_mul_ps(qq22,felec);
523 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
524 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
525 velec = _mm256_sub_ps(rinv22,pmecorrV);
526 velec = _mm256_mul_ps(qq22,velec);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velecsum = _mm256_add_ps(velecsum,velec);
533 /* Calculate temporary vectorial force */
534 tx = _mm256_mul_ps(fscal,dx22);
535 ty = _mm256_mul_ps(fscal,dy22);
536 tz = _mm256_mul_ps(fscal,dz22);
538 /* Update vectorial force */
539 fix2 = _mm256_add_ps(fix2,tx);
540 fiy2 = _mm256_add_ps(fiy2,ty);
541 fiz2 = _mm256_add_ps(fiz2,tz);
543 fjx2 = _mm256_add_ps(fjx2,tx);
544 fjy2 = _mm256_add_ps(fjy2,ty);
545 fjz2 = _mm256_add_ps(fjz2,tz);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 r23 = _mm256_mul_ps(rsq23,rinv23);
553 /* EWALD ELECTROSTATICS */
555 /* Analytical PME correction */
556 zeta2 = _mm256_mul_ps(beta2,rsq23);
557 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
558 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
559 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
560 felec = _mm256_mul_ps(qq23,felec);
561 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
562 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
563 velec = _mm256_sub_ps(rinv23,pmecorrV);
564 velec = _mm256_mul_ps(qq23,velec);
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velecsum = _mm256_add_ps(velecsum,velec);
571 /* Calculate temporary vectorial force */
572 tx = _mm256_mul_ps(fscal,dx23);
573 ty = _mm256_mul_ps(fscal,dy23);
574 tz = _mm256_mul_ps(fscal,dz23);
576 /* Update vectorial force */
577 fix2 = _mm256_add_ps(fix2,tx);
578 fiy2 = _mm256_add_ps(fiy2,ty);
579 fiz2 = _mm256_add_ps(fiz2,tz);
581 fjx3 = _mm256_add_ps(fjx3,tx);
582 fjy3 = _mm256_add_ps(fjy3,ty);
583 fjz3 = _mm256_add_ps(fjz3,tz);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 r31 = _mm256_mul_ps(rsq31,rinv31);
591 /* EWALD ELECTROSTATICS */
593 /* Analytical PME correction */
594 zeta2 = _mm256_mul_ps(beta2,rsq31);
595 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
596 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
597 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
598 felec = _mm256_mul_ps(qq31,felec);
599 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
600 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
601 velec = _mm256_sub_ps(rinv31,pmecorrV);
602 velec = _mm256_mul_ps(qq31,velec);
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velecsum = _mm256_add_ps(velecsum,velec);
609 /* Calculate temporary vectorial force */
610 tx = _mm256_mul_ps(fscal,dx31);
611 ty = _mm256_mul_ps(fscal,dy31);
612 tz = _mm256_mul_ps(fscal,dz31);
614 /* Update vectorial force */
615 fix3 = _mm256_add_ps(fix3,tx);
616 fiy3 = _mm256_add_ps(fiy3,ty);
617 fiz3 = _mm256_add_ps(fiz3,tz);
619 fjx1 = _mm256_add_ps(fjx1,tx);
620 fjy1 = _mm256_add_ps(fjy1,ty);
621 fjz1 = _mm256_add_ps(fjz1,tz);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 r32 = _mm256_mul_ps(rsq32,rinv32);
629 /* EWALD ELECTROSTATICS */
631 /* Analytical PME correction */
632 zeta2 = _mm256_mul_ps(beta2,rsq32);
633 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
634 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
635 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
636 felec = _mm256_mul_ps(qq32,felec);
637 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
638 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
639 velec = _mm256_sub_ps(rinv32,pmecorrV);
640 velec = _mm256_mul_ps(qq32,velec);
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velecsum = _mm256_add_ps(velecsum,velec);
647 /* Calculate temporary vectorial force */
648 tx = _mm256_mul_ps(fscal,dx32);
649 ty = _mm256_mul_ps(fscal,dy32);
650 tz = _mm256_mul_ps(fscal,dz32);
652 /* Update vectorial force */
653 fix3 = _mm256_add_ps(fix3,tx);
654 fiy3 = _mm256_add_ps(fiy3,ty);
655 fiz3 = _mm256_add_ps(fiz3,tz);
657 fjx2 = _mm256_add_ps(fjx2,tx);
658 fjy2 = _mm256_add_ps(fjy2,ty);
659 fjz2 = _mm256_add_ps(fjz2,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 r33 = _mm256_mul_ps(rsq33,rinv33);
667 /* EWALD ELECTROSTATICS */
669 /* Analytical PME correction */
670 zeta2 = _mm256_mul_ps(beta2,rsq33);
671 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
672 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
673 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
674 felec = _mm256_mul_ps(qq33,felec);
675 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
676 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
677 velec = _mm256_sub_ps(rinv33,pmecorrV);
678 velec = _mm256_mul_ps(qq33,velec);
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velecsum = _mm256_add_ps(velecsum,velec);
685 /* Calculate temporary vectorial force */
686 tx = _mm256_mul_ps(fscal,dx33);
687 ty = _mm256_mul_ps(fscal,dy33);
688 tz = _mm256_mul_ps(fscal,dz33);
690 /* Update vectorial force */
691 fix3 = _mm256_add_ps(fix3,tx);
692 fiy3 = _mm256_add_ps(fiy3,ty);
693 fiz3 = _mm256_add_ps(fiz3,tz);
695 fjx3 = _mm256_add_ps(fjx3,tx);
696 fjy3 = _mm256_add_ps(fjy3,ty);
697 fjz3 = _mm256_add_ps(fjz3,tz);
699 fjptrA = f+j_coord_offsetA;
700 fjptrB = f+j_coord_offsetB;
701 fjptrC = f+j_coord_offsetC;
702 fjptrD = f+j_coord_offsetD;
703 fjptrE = f+j_coord_offsetE;
704 fjptrF = f+j_coord_offsetF;
705 fjptrG = f+j_coord_offsetG;
706 fjptrH = f+j_coord_offsetH;
708 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
709 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
710 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
712 /* Inner loop uses 791 flops */
718 /* Get j neighbor index, and coordinate index */
719 jnrlistA = jjnr[jidx];
720 jnrlistB = jjnr[jidx+1];
721 jnrlistC = jjnr[jidx+2];
722 jnrlistD = jjnr[jidx+3];
723 jnrlistE = jjnr[jidx+4];
724 jnrlistF = jjnr[jidx+5];
725 jnrlistG = jjnr[jidx+6];
726 jnrlistH = jjnr[jidx+7];
727 /* Sign of each element will be negative for non-real atoms.
728 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
729 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
731 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
732 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
734 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
735 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
736 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
737 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
738 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
739 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
740 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
741 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
742 j_coord_offsetA = DIM*jnrA;
743 j_coord_offsetB = DIM*jnrB;
744 j_coord_offsetC = DIM*jnrC;
745 j_coord_offsetD = DIM*jnrD;
746 j_coord_offsetE = DIM*jnrE;
747 j_coord_offsetF = DIM*jnrF;
748 j_coord_offsetG = DIM*jnrG;
749 j_coord_offsetH = DIM*jnrH;
751 /* load j atom coordinates */
752 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
753 x+j_coord_offsetC,x+j_coord_offsetD,
754 x+j_coord_offsetE,x+j_coord_offsetF,
755 x+j_coord_offsetG,x+j_coord_offsetH,
756 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
757 &jy2,&jz2,&jx3,&jy3,&jz3);
759 /* Calculate displacement vector */
760 dx00 = _mm256_sub_ps(ix0,jx0);
761 dy00 = _mm256_sub_ps(iy0,jy0);
762 dz00 = _mm256_sub_ps(iz0,jz0);
763 dx11 = _mm256_sub_ps(ix1,jx1);
764 dy11 = _mm256_sub_ps(iy1,jy1);
765 dz11 = _mm256_sub_ps(iz1,jz1);
766 dx12 = _mm256_sub_ps(ix1,jx2);
767 dy12 = _mm256_sub_ps(iy1,jy2);
768 dz12 = _mm256_sub_ps(iz1,jz2);
769 dx13 = _mm256_sub_ps(ix1,jx3);
770 dy13 = _mm256_sub_ps(iy1,jy3);
771 dz13 = _mm256_sub_ps(iz1,jz3);
772 dx21 = _mm256_sub_ps(ix2,jx1);
773 dy21 = _mm256_sub_ps(iy2,jy1);
774 dz21 = _mm256_sub_ps(iz2,jz1);
775 dx22 = _mm256_sub_ps(ix2,jx2);
776 dy22 = _mm256_sub_ps(iy2,jy2);
777 dz22 = _mm256_sub_ps(iz2,jz2);
778 dx23 = _mm256_sub_ps(ix2,jx3);
779 dy23 = _mm256_sub_ps(iy2,jy3);
780 dz23 = _mm256_sub_ps(iz2,jz3);
781 dx31 = _mm256_sub_ps(ix3,jx1);
782 dy31 = _mm256_sub_ps(iy3,jy1);
783 dz31 = _mm256_sub_ps(iz3,jz1);
784 dx32 = _mm256_sub_ps(ix3,jx2);
785 dy32 = _mm256_sub_ps(iy3,jy2);
786 dz32 = _mm256_sub_ps(iz3,jz2);
787 dx33 = _mm256_sub_ps(ix3,jx3);
788 dy33 = _mm256_sub_ps(iy3,jy3);
789 dz33 = _mm256_sub_ps(iz3,jz3);
791 /* Calculate squared distance and things based on it */
792 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
793 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
794 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
795 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
796 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
797 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
798 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
799 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
800 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
801 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
803 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
804 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
805 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
806 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
807 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
808 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
809 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
810 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
811 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
813 rinvsq00 = gmx_mm256_inv_ps(rsq00);
814 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
815 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
816 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
817 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
818 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
819 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
820 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
821 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
822 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
824 fjx0 = _mm256_setzero_ps();
825 fjy0 = _mm256_setzero_ps();
826 fjz0 = _mm256_setzero_ps();
827 fjx1 = _mm256_setzero_ps();
828 fjy1 = _mm256_setzero_ps();
829 fjz1 = _mm256_setzero_ps();
830 fjx2 = _mm256_setzero_ps();
831 fjy2 = _mm256_setzero_ps();
832 fjz2 = _mm256_setzero_ps();
833 fjx3 = _mm256_setzero_ps();
834 fjy3 = _mm256_setzero_ps();
835 fjz3 = _mm256_setzero_ps();
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 /* LENNARD-JONES DISPERSION/REPULSION */
843 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
844 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
845 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
846 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
847 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
851 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
855 fscal = _mm256_andnot_ps(dummy_mask,fscal);
857 /* Calculate temporary vectorial force */
858 tx = _mm256_mul_ps(fscal,dx00);
859 ty = _mm256_mul_ps(fscal,dy00);
860 tz = _mm256_mul_ps(fscal,dz00);
862 /* Update vectorial force */
863 fix0 = _mm256_add_ps(fix0,tx);
864 fiy0 = _mm256_add_ps(fiy0,ty);
865 fiz0 = _mm256_add_ps(fiz0,tz);
867 fjx0 = _mm256_add_ps(fjx0,tx);
868 fjy0 = _mm256_add_ps(fjy0,ty);
869 fjz0 = _mm256_add_ps(fjz0,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r11 = _mm256_mul_ps(rsq11,rinv11);
876 r11 = _mm256_andnot_ps(dummy_mask,r11);
878 /* EWALD ELECTROSTATICS */
880 /* Analytical PME correction */
881 zeta2 = _mm256_mul_ps(beta2,rsq11);
882 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
883 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
884 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
885 felec = _mm256_mul_ps(qq11,felec);
886 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
887 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
888 velec = _mm256_sub_ps(rinv11,pmecorrV);
889 velec = _mm256_mul_ps(qq11,velec);
891 /* Update potential sum for this i atom from the interaction with this j atom. */
892 velec = _mm256_andnot_ps(dummy_mask,velec);
893 velecsum = _mm256_add_ps(velecsum,velec);
897 fscal = _mm256_andnot_ps(dummy_mask,fscal);
899 /* Calculate temporary vectorial force */
900 tx = _mm256_mul_ps(fscal,dx11);
901 ty = _mm256_mul_ps(fscal,dy11);
902 tz = _mm256_mul_ps(fscal,dz11);
904 /* Update vectorial force */
905 fix1 = _mm256_add_ps(fix1,tx);
906 fiy1 = _mm256_add_ps(fiy1,ty);
907 fiz1 = _mm256_add_ps(fiz1,tz);
909 fjx1 = _mm256_add_ps(fjx1,tx);
910 fjy1 = _mm256_add_ps(fjy1,ty);
911 fjz1 = _mm256_add_ps(fjz1,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 r12 = _mm256_mul_ps(rsq12,rinv12);
918 r12 = _mm256_andnot_ps(dummy_mask,r12);
920 /* EWALD ELECTROSTATICS */
922 /* Analytical PME correction */
923 zeta2 = _mm256_mul_ps(beta2,rsq12);
924 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
925 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
926 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
927 felec = _mm256_mul_ps(qq12,felec);
928 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
929 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
930 velec = _mm256_sub_ps(rinv12,pmecorrV);
931 velec = _mm256_mul_ps(qq12,velec);
933 /* Update potential sum for this i atom from the interaction with this j atom. */
934 velec = _mm256_andnot_ps(dummy_mask,velec);
935 velecsum = _mm256_add_ps(velecsum,velec);
939 fscal = _mm256_andnot_ps(dummy_mask,fscal);
941 /* Calculate temporary vectorial force */
942 tx = _mm256_mul_ps(fscal,dx12);
943 ty = _mm256_mul_ps(fscal,dy12);
944 tz = _mm256_mul_ps(fscal,dz12);
946 /* Update vectorial force */
947 fix1 = _mm256_add_ps(fix1,tx);
948 fiy1 = _mm256_add_ps(fiy1,ty);
949 fiz1 = _mm256_add_ps(fiz1,tz);
951 fjx2 = _mm256_add_ps(fjx2,tx);
952 fjy2 = _mm256_add_ps(fjy2,ty);
953 fjz2 = _mm256_add_ps(fjz2,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r13 = _mm256_mul_ps(rsq13,rinv13);
960 r13 = _mm256_andnot_ps(dummy_mask,r13);
962 /* EWALD ELECTROSTATICS */
964 /* Analytical PME correction */
965 zeta2 = _mm256_mul_ps(beta2,rsq13);
966 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
967 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
968 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
969 felec = _mm256_mul_ps(qq13,felec);
970 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
971 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
972 velec = _mm256_sub_ps(rinv13,pmecorrV);
973 velec = _mm256_mul_ps(qq13,velec);
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm256_andnot_ps(dummy_mask,velec);
977 velecsum = _mm256_add_ps(velecsum,velec);
981 fscal = _mm256_andnot_ps(dummy_mask,fscal);
983 /* Calculate temporary vectorial force */
984 tx = _mm256_mul_ps(fscal,dx13);
985 ty = _mm256_mul_ps(fscal,dy13);
986 tz = _mm256_mul_ps(fscal,dz13);
988 /* Update vectorial force */
989 fix1 = _mm256_add_ps(fix1,tx);
990 fiy1 = _mm256_add_ps(fiy1,ty);
991 fiz1 = _mm256_add_ps(fiz1,tz);
993 fjx3 = _mm256_add_ps(fjx3,tx);
994 fjy3 = _mm256_add_ps(fjy3,ty);
995 fjz3 = _mm256_add_ps(fjz3,tz);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 r21 = _mm256_mul_ps(rsq21,rinv21);
1002 r21 = _mm256_andnot_ps(dummy_mask,r21);
1004 /* EWALD ELECTROSTATICS */
1006 /* Analytical PME correction */
1007 zeta2 = _mm256_mul_ps(beta2,rsq21);
1008 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1009 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1010 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1011 felec = _mm256_mul_ps(qq21,felec);
1012 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1013 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1014 velec = _mm256_sub_ps(rinv21,pmecorrV);
1015 velec = _mm256_mul_ps(qq21,velec);
1017 /* Update potential sum for this i atom from the interaction with this j atom. */
1018 velec = _mm256_andnot_ps(dummy_mask,velec);
1019 velecsum = _mm256_add_ps(velecsum,velec);
1023 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1025 /* Calculate temporary vectorial force */
1026 tx = _mm256_mul_ps(fscal,dx21);
1027 ty = _mm256_mul_ps(fscal,dy21);
1028 tz = _mm256_mul_ps(fscal,dz21);
1030 /* Update vectorial force */
1031 fix2 = _mm256_add_ps(fix2,tx);
1032 fiy2 = _mm256_add_ps(fiy2,ty);
1033 fiz2 = _mm256_add_ps(fiz2,tz);
1035 fjx1 = _mm256_add_ps(fjx1,tx);
1036 fjy1 = _mm256_add_ps(fjy1,ty);
1037 fjz1 = _mm256_add_ps(fjz1,tz);
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 r22 = _mm256_mul_ps(rsq22,rinv22);
1044 r22 = _mm256_andnot_ps(dummy_mask,r22);
1046 /* EWALD ELECTROSTATICS */
1048 /* Analytical PME correction */
1049 zeta2 = _mm256_mul_ps(beta2,rsq22);
1050 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1051 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1052 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1053 felec = _mm256_mul_ps(qq22,felec);
1054 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1055 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1056 velec = _mm256_sub_ps(rinv22,pmecorrV);
1057 velec = _mm256_mul_ps(qq22,velec);
1059 /* Update potential sum for this i atom from the interaction with this j atom. */
1060 velec = _mm256_andnot_ps(dummy_mask,velec);
1061 velecsum = _mm256_add_ps(velecsum,velec);
1065 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm256_mul_ps(fscal,dx22);
1069 ty = _mm256_mul_ps(fscal,dy22);
1070 tz = _mm256_mul_ps(fscal,dz22);
1072 /* Update vectorial force */
1073 fix2 = _mm256_add_ps(fix2,tx);
1074 fiy2 = _mm256_add_ps(fiy2,ty);
1075 fiz2 = _mm256_add_ps(fiz2,tz);
1077 fjx2 = _mm256_add_ps(fjx2,tx);
1078 fjy2 = _mm256_add_ps(fjy2,ty);
1079 fjz2 = _mm256_add_ps(fjz2,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 r23 = _mm256_mul_ps(rsq23,rinv23);
1086 r23 = _mm256_andnot_ps(dummy_mask,r23);
1088 /* EWALD ELECTROSTATICS */
1090 /* Analytical PME correction */
1091 zeta2 = _mm256_mul_ps(beta2,rsq23);
1092 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1093 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1094 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1095 felec = _mm256_mul_ps(qq23,felec);
1096 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1097 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1098 velec = _mm256_sub_ps(rinv23,pmecorrV);
1099 velec = _mm256_mul_ps(qq23,velec);
1101 /* Update potential sum for this i atom from the interaction with this j atom. */
1102 velec = _mm256_andnot_ps(dummy_mask,velec);
1103 velecsum = _mm256_add_ps(velecsum,velec);
1107 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm256_mul_ps(fscal,dx23);
1111 ty = _mm256_mul_ps(fscal,dy23);
1112 tz = _mm256_mul_ps(fscal,dz23);
1114 /* Update vectorial force */
1115 fix2 = _mm256_add_ps(fix2,tx);
1116 fiy2 = _mm256_add_ps(fiy2,ty);
1117 fiz2 = _mm256_add_ps(fiz2,tz);
1119 fjx3 = _mm256_add_ps(fjx3,tx);
1120 fjy3 = _mm256_add_ps(fjy3,ty);
1121 fjz3 = _mm256_add_ps(fjz3,tz);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 r31 = _mm256_mul_ps(rsq31,rinv31);
1128 r31 = _mm256_andnot_ps(dummy_mask,r31);
1130 /* EWALD ELECTROSTATICS */
1132 /* Analytical PME correction */
1133 zeta2 = _mm256_mul_ps(beta2,rsq31);
1134 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1135 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1136 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1137 felec = _mm256_mul_ps(qq31,felec);
1138 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1139 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1140 velec = _mm256_sub_ps(rinv31,pmecorrV);
1141 velec = _mm256_mul_ps(qq31,velec);
1143 /* Update potential sum for this i atom from the interaction with this j atom. */
1144 velec = _mm256_andnot_ps(dummy_mask,velec);
1145 velecsum = _mm256_add_ps(velecsum,velec);
1149 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1151 /* Calculate temporary vectorial force */
1152 tx = _mm256_mul_ps(fscal,dx31);
1153 ty = _mm256_mul_ps(fscal,dy31);
1154 tz = _mm256_mul_ps(fscal,dz31);
1156 /* Update vectorial force */
1157 fix3 = _mm256_add_ps(fix3,tx);
1158 fiy3 = _mm256_add_ps(fiy3,ty);
1159 fiz3 = _mm256_add_ps(fiz3,tz);
1161 fjx1 = _mm256_add_ps(fjx1,tx);
1162 fjy1 = _mm256_add_ps(fjy1,ty);
1163 fjz1 = _mm256_add_ps(fjz1,tz);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 r32 = _mm256_mul_ps(rsq32,rinv32);
1170 r32 = _mm256_andnot_ps(dummy_mask,r32);
1172 /* EWALD ELECTROSTATICS */
1174 /* Analytical PME correction */
1175 zeta2 = _mm256_mul_ps(beta2,rsq32);
1176 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1177 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1178 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1179 felec = _mm256_mul_ps(qq32,felec);
1180 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1181 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1182 velec = _mm256_sub_ps(rinv32,pmecorrV);
1183 velec = _mm256_mul_ps(qq32,velec);
1185 /* Update potential sum for this i atom from the interaction with this j atom. */
1186 velec = _mm256_andnot_ps(dummy_mask,velec);
1187 velecsum = _mm256_add_ps(velecsum,velec);
1191 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1193 /* Calculate temporary vectorial force */
1194 tx = _mm256_mul_ps(fscal,dx32);
1195 ty = _mm256_mul_ps(fscal,dy32);
1196 tz = _mm256_mul_ps(fscal,dz32);
1198 /* Update vectorial force */
1199 fix3 = _mm256_add_ps(fix3,tx);
1200 fiy3 = _mm256_add_ps(fiy3,ty);
1201 fiz3 = _mm256_add_ps(fiz3,tz);
1203 fjx2 = _mm256_add_ps(fjx2,tx);
1204 fjy2 = _mm256_add_ps(fjy2,ty);
1205 fjz2 = _mm256_add_ps(fjz2,tz);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 r33 = _mm256_mul_ps(rsq33,rinv33);
1212 r33 = _mm256_andnot_ps(dummy_mask,r33);
1214 /* EWALD ELECTROSTATICS */
1216 /* Analytical PME correction */
1217 zeta2 = _mm256_mul_ps(beta2,rsq33);
1218 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1219 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1220 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1221 felec = _mm256_mul_ps(qq33,felec);
1222 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1223 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1224 velec = _mm256_sub_ps(rinv33,pmecorrV);
1225 velec = _mm256_mul_ps(qq33,velec);
1227 /* Update potential sum for this i atom from the interaction with this j atom. */
1228 velec = _mm256_andnot_ps(dummy_mask,velec);
1229 velecsum = _mm256_add_ps(velecsum,velec);
1233 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1235 /* Calculate temporary vectorial force */
1236 tx = _mm256_mul_ps(fscal,dx33);
1237 ty = _mm256_mul_ps(fscal,dy33);
1238 tz = _mm256_mul_ps(fscal,dz33);
1240 /* Update vectorial force */
1241 fix3 = _mm256_add_ps(fix3,tx);
1242 fiy3 = _mm256_add_ps(fiy3,ty);
1243 fiz3 = _mm256_add_ps(fiz3,tz);
1245 fjx3 = _mm256_add_ps(fjx3,tx);
1246 fjy3 = _mm256_add_ps(fjy3,ty);
1247 fjz3 = _mm256_add_ps(fjz3,tz);
1249 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1250 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1251 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1252 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1253 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1254 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1255 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1256 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1258 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1259 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1260 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1262 /* Inner loop uses 800 flops */
1265 /* End of innermost loop */
1267 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1268 f+i_coord_offset,fshift+i_shift_offset);
1271 /* Update potential energies */
1272 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1273 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1275 /* Increment number of inner iterations */
1276 inneriter += j_index_end - j_index_start;
1278 /* Outer loop uses 26 flops */
1281 /* Increment number of outer iterations */
1284 /* Update outer/inner flops */
1286 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*800);
1289 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_256_single
1290 * Electrostatics interaction: Ewald
1291 * VdW interaction: LennardJones
1292 * Geometry: Water4-Water4
1293 * Calculate force/pot: Force
1296 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_256_single
1297 (t_nblist * gmx_restrict nlist,
1298 rvec * gmx_restrict xx,
1299 rvec * gmx_restrict ff,
1300 t_forcerec * gmx_restrict fr,
1301 t_mdatoms * gmx_restrict mdatoms,
1302 nb_kernel_data_t * gmx_restrict kernel_data,
1303 t_nrnb * gmx_restrict nrnb)
1305 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1306 * just 0 for non-waters.
1307 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1308 * jnr indices corresponding to data put in the four positions in the SIMD register.
1310 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1311 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1312 int jnrA,jnrB,jnrC,jnrD;
1313 int jnrE,jnrF,jnrG,jnrH;
1314 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1315 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1316 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1317 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1318 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1319 real rcutoff_scalar;
1320 real *shiftvec,*fshift,*x,*f;
1321 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1322 real scratch[4*DIM];
1323 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1324 real * vdwioffsetptr0;
1325 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1326 real * vdwioffsetptr1;
1327 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1328 real * vdwioffsetptr2;
1329 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1330 real * vdwioffsetptr3;
1331 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1332 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1333 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1334 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1335 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1336 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1337 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1338 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1339 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1340 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1341 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1342 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1343 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1344 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1345 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1346 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1347 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1348 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1349 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1350 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1353 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1356 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1357 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1359 __m128i ewitab_lo,ewitab_hi;
1360 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1361 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1363 __m256 dummy_mask,cutoff_mask;
1364 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1365 __m256 one = _mm256_set1_ps(1.0);
1366 __m256 two = _mm256_set1_ps(2.0);
1372 jindex = nlist->jindex;
1374 shiftidx = nlist->shift;
1376 shiftvec = fr->shift_vec[0];
1377 fshift = fr->fshift[0];
1378 facel = _mm256_set1_ps(fr->epsfac);
1379 charge = mdatoms->chargeA;
1380 nvdwtype = fr->ntype;
1381 vdwparam = fr->nbfp;
1382 vdwtype = mdatoms->typeA;
1384 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1385 beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
1386 beta2 = _mm256_mul_ps(beta,beta);
1387 beta3 = _mm256_mul_ps(beta,beta2);
1389 ewtab = fr->ic->tabq_coul_F;
1390 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1391 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1393 /* Setup water-specific parameters */
1394 inr = nlist->iinr[0];
1395 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1396 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1397 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1398 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1400 jq1 = _mm256_set1_ps(charge[inr+1]);
1401 jq2 = _mm256_set1_ps(charge[inr+2]);
1402 jq3 = _mm256_set1_ps(charge[inr+3]);
1403 vdwjidx0A = 2*vdwtype[inr+0];
1404 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1405 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1406 qq11 = _mm256_mul_ps(iq1,jq1);
1407 qq12 = _mm256_mul_ps(iq1,jq2);
1408 qq13 = _mm256_mul_ps(iq1,jq3);
1409 qq21 = _mm256_mul_ps(iq2,jq1);
1410 qq22 = _mm256_mul_ps(iq2,jq2);
1411 qq23 = _mm256_mul_ps(iq2,jq3);
1412 qq31 = _mm256_mul_ps(iq3,jq1);
1413 qq32 = _mm256_mul_ps(iq3,jq2);
1414 qq33 = _mm256_mul_ps(iq3,jq3);
1416 /* Avoid stupid compiler warnings */
1417 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1418 j_coord_offsetA = 0;
1419 j_coord_offsetB = 0;
1420 j_coord_offsetC = 0;
1421 j_coord_offsetD = 0;
1422 j_coord_offsetE = 0;
1423 j_coord_offsetF = 0;
1424 j_coord_offsetG = 0;
1425 j_coord_offsetH = 0;
1430 for(iidx=0;iidx<4*DIM;iidx++)
1432 scratch[iidx] = 0.0;
1435 /* Start outer loop over neighborlists */
1436 for(iidx=0; iidx<nri; iidx++)
1438 /* Load shift vector for this list */
1439 i_shift_offset = DIM*shiftidx[iidx];
1441 /* Load limits for loop over neighbors */
1442 j_index_start = jindex[iidx];
1443 j_index_end = jindex[iidx+1];
1445 /* Get outer coordinate index */
1447 i_coord_offset = DIM*inr;
1449 /* Load i particle coords and add shift vector */
1450 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1451 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1453 fix0 = _mm256_setzero_ps();
1454 fiy0 = _mm256_setzero_ps();
1455 fiz0 = _mm256_setzero_ps();
1456 fix1 = _mm256_setzero_ps();
1457 fiy1 = _mm256_setzero_ps();
1458 fiz1 = _mm256_setzero_ps();
1459 fix2 = _mm256_setzero_ps();
1460 fiy2 = _mm256_setzero_ps();
1461 fiz2 = _mm256_setzero_ps();
1462 fix3 = _mm256_setzero_ps();
1463 fiy3 = _mm256_setzero_ps();
1464 fiz3 = _mm256_setzero_ps();
1466 /* Start inner kernel loop */
1467 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1470 /* Get j neighbor index, and coordinate index */
1472 jnrB = jjnr[jidx+1];
1473 jnrC = jjnr[jidx+2];
1474 jnrD = jjnr[jidx+3];
1475 jnrE = jjnr[jidx+4];
1476 jnrF = jjnr[jidx+5];
1477 jnrG = jjnr[jidx+6];
1478 jnrH = jjnr[jidx+7];
1479 j_coord_offsetA = DIM*jnrA;
1480 j_coord_offsetB = DIM*jnrB;
1481 j_coord_offsetC = DIM*jnrC;
1482 j_coord_offsetD = DIM*jnrD;
1483 j_coord_offsetE = DIM*jnrE;
1484 j_coord_offsetF = DIM*jnrF;
1485 j_coord_offsetG = DIM*jnrG;
1486 j_coord_offsetH = DIM*jnrH;
1488 /* load j atom coordinates */
1489 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1490 x+j_coord_offsetC,x+j_coord_offsetD,
1491 x+j_coord_offsetE,x+j_coord_offsetF,
1492 x+j_coord_offsetG,x+j_coord_offsetH,
1493 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1494 &jy2,&jz2,&jx3,&jy3,&jz3);
1496 /* Calculate displacement vector */
1497 dx00 = _mm256_sub_ps(ix0,jx0);
1498 dy00 = _mm256_sub_ps(iy0,jy0);
1499 dz00 = _mm256_sub_ps(iz0,jz0);
1500 dx11 = _mm256_sub_ps(ix1,jx1);
1501 dy11 = _mm256_sub_ps(iy1,jy1);
1502 dz11 = _mm256_sub_ps(iz1,jz1);
1503 dx12 = _mm256_sub_ps(ix1,jx2);
1504 dy12 = _mm256_sub_ps(iy1,jy2);
1505 dz12 = _mm256_sub_ps(iz1,jz2);
1506 dx13 = _mm256_sub_ps(ix1,jx3);
1507 dy13 = _mm256_sub_ps(iy1,jy3);
1508 dz13 = _mm256_sub_ps(iz1,jz3);
1509 dx21 = _mm256_sub_ps(ix2,jx1);
1510 dy21 = _mm256_sub_ps(iy2,jy1);
1511 dz21 = _mm256_sub_ps(iz2,jz1);
1512 dx22 = _mm256_sub_ps(ix2,jx2);
1513 dy22 = _mm256_sub_ps(iy2,jy2);
1514 dz22 = _mm256_sub_ps(iz2,jz2);
1515 dx23 = _mm256_sub_ps(ix2,jx3);
1516 dy23 = _mm256_sub_ps(iy2,jy3);
1517 dz23 = _mm256_sub_ps(iz2,jz3);
1518 dx31 = _mm256_sub_ps(ix3,jx1);
1519 dy31 = _mm256_sub_ps(iy3,jy1);
1520 dz31 = _mm256_sub_ps(iz3,jz1);
1521 dx32 = _mm256_sub_ps(ix3,jx2);
1522 dy32 = _mm256_sub_ps(iy3,jy2);
1523 dz32 = _mm256_sub_ps(iz3,jz2);
1524 dx33 = _mm256_sub_ps(ix3,jx3);
1525 dy33 = _mm256_sub_ps(iy3,jy3);
1526 dz33 = _mm256_sub_ps(iz3,jz3);
1528 /* Calculate squared distance and things based on it */
1529 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1530 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1531 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1532 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1533 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1534 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1535 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1536 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1537 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1538 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1540 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1541 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1542 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1543 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1544 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1545 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1546 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1547 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1548 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1550 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1551 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1552 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1553 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1554 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1555 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1556 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1557 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1558 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1559 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1561 fjx0 = _mm256_setzero_ps();
1562 fjy0 = _mm256_setzero_ps();
1563 fjz0 = _mm256_setzero_ps();
1564 fjx1 = _mm256_setzero_ps();
1565 fjy1 = _mm256_setzero_ps();
1566 fjz1 = _mm256_setzero_ps();
1567 fjx2 = _mm256_setzero_ps();
1568 fjy2 = _mm256_setzero_ps();
1569 fjz2 = _mm256_setzero_ps();
1570 fjx3 = _mm256_setzero_ps();
1571 fjy3 = _mm256_setzero_ps();
1572 fjz3 = _mm256_setzero_ps();
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 /* LENNARD-JONES DISPERSION/REPULSION */
1580 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1581 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1585 /* Calculate temporary vectorial force */
1586 tx = _mm256_mul_ps(fscal,dx00);
1587 ty = _mm256_mul_ps(fscal,dy00);
1588 tz = _mm256_mul_ps(fscal,dz00);
1590 /* Update vectorial force */
1591 fix0 = _mm256_add_ps(fix0,tx);
1592 fiy0 = _mm256_add_ps(fiy0,ty);
1593 fiz0 = _mm256_add_ps(fiz0,tz);
1595 fjx0 = _mm256_add_ps(fjx0,tx);
1596 fjy0 = _mm256_add_ps(fjy0,ty);
1597 fjz0 = _mm256_add_ps(fjz0,tz);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 r11 = _mm256_mul_ps(rsq11,rinv11);
1605 /* EWALD ELECTROSTATICS */
1607 /* Analytical PME correction */
1608 zeta2 = _mm256_mul_ps(beta2,rsq11);
1609 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1610 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1611 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1612 felec = _mm256_mul_ps(qq11,felec);
1616 /* Calculate temporary vectorial force */
1617 tx = _mm256_mul_ps(fscal,dx11);
1618 ty = _mm256_mul_ps(fscal,dy11);
1619 tz = _mm256_mul_ps(fscal,dz11);
1621 /* Update vectorial force */
1622 fix1 = _mm256_add_ps(fix1,tx);
1623 fiy1 = _mm256_add_ps(fiy1,ty);
1624 fiz1 = _mm256_add_ps(fiz1,tz);
1626 fjx1 = _mm256_add_ps(fjx1,tx);
1627 fjy1 = _mm256_add_ps(fjy1,ty);
1628 fjz1 = _mm256_add_ps(fjz1,tz);
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1634 r12 = _mm256_mul_ps(rsq12,rinv12);
1636 /* EWALD ELECTROSTATICS */
1638 /* Analytical PME correction */
1639 zeta2 = _mm256_mul_ps(beta2,rsq12);
1640 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1641 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1642 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1643 felec = _mm256_mul_ps(qq12,felec);
1647 /* Calculate temporary vectorial force */
1648 tx = _mm256_mul_ps(fscal,dx12);
1649 ty = _mm256_mul_ps(fscal,dy12);
1650 tz = _mm256_mul_ps(fscal,dz12);
1652 /* Update vectorial force */
1653 fix1 = _mm256_add_ps(fix1,tx);
1654 fiy1 = _mm256_add_ps(fiy1,ty);
1655 fiz1 = _mm256_add_ps(fiz1,tz);
1657 fjx2 = _mm256_add_ps(fjx2,tx);
1658 fjy2 = _mm256_add_ps(fjy2,ty);
1659 fjz2 = _mm256_add_ps(fjz2,tz);
1661 /**************************
1662 * CALCULATE INTERACTIONS *
1663 **************************/
1665 r13 = _mm256_mul_ps(rsq13,rinv13);
1667 /* EWALD ELECTROSTATICS */
1669 /* Analytical PME correction */
1670 zeta2 = _mm256_mul_ps(beta2,rsq13);
1671 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1672 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1673 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1674 felec = _mm256_mul_ps(qq13,felec);
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_ps(fscal,dx13);
1680 ty = _mm256_mul_ps(fscal,dy13);
1681 tz = _mm256_mul_ps(fscal,dz13);
1683 /* Update vectorial force */
1684 fix1 = _mm256_add_ps(fix1,tx);
1685 fiy1 = _mm256_add_ps(fiy1,ty);
1686 fiz1 = _mm256_add_ps(fiz1,tz);
1688 fjx3 = _mm256_add_ps(fjx3,tx);
1689 fjy3 = _mm256_add_ps(fjy3,ty);
1690 fjz3 = _mm256_add_ps(fjz3,tz);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 r21 = _mm256_mul_ps(rsq21,rinv21);
1698 /* EWALD ELECTROSTATICS */
1700 /* Analytical PME correction */
1701 zeta2 = _mm256_mul_ps(beta2,rsq21);
1702 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1703 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1704 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1705 felec = _mm256_mul_ps(qq21,felec);
1709 /* Calculate temporary vectorial force */
1710 tx = _mm256_mul_ps(fscal,dx21);
1711 ty = _mm256_mul_ps(fscal,dy21);
1712 tz = _mm256_mul_ps(fscal,dz21);
1714 /* Update vectorial force */
1715 fix2 = _mm256_add_ps(fix2,tx);
1716 fiy2 = _mm256_add_ps(fiy2,ty);
1717 fiz2 = _mm256_add_ps(fiz2,tz);
1719 fjx1 = _mm256_add_ps(fjx1,tx);
1720 fjy1 = _mm256_add_ps(fjy1,ty);
1721 fjz1 = _mm256_add_ps(fjz1,tz);
1723 /**************************
1724 * CALCULATE INTERACTIONS *
1725 **************************/
1727 r22 = _mm256_mul_ps(rsq22,rinv22);
1729 /* EWALD ELECTROSTATICS */
1731 /* Analytical PME correction */
1732 zeta2 = _mm256_mul_ps(beta2,rsq22);
1733 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1734 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1735 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1736 felec = _mm256_mul_ps(qq22,felec);
1740 /* Calculate temporary vectorial force */
1741 tx = _mm256_mul_ps(fscal,dx22);
1742 ty = _mm256_mul_ps(fscal,dy22);
1743 tz = _mm256_mul_ps(fscal,dz22);
1745 /* Update vectorial force */
1746 fix2 = _mm256_add_ps(fix2,tx);
1747 fiy2 = _mm256_add_ps(fiy2,ty);
1748 fiz2 = _mm256_add_ps(fiz2,tz);
1750 fjx2 = _mm256_add_ps(fjx2,tx);
1751 fjy2 = _mm256_add_ps(fjy2,ty);
1752 fjz2 = _mm256_add_ps(fjz2,tz);
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1758 r23 = _mm256_mul_ps(rsq23,rinv23);
1760 /* EWALD ELECTROSTATICS */
1762 /* Analytical PME correction */
1763 zeta2 = _mm256_mul_ps(beta2,rsq23);
1764 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1765 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1766 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1767 felec = _mm256_mul_ps(qq23,felec);
1771 /* Calculate temporary vectorial force */
1772 tx = _mm256_mul_ps(fscal,dx23);
1773 ty = _mm256_mul_ps(fscal,dy23);
1774 tz = _mm256_mul_ps(fscal,dz23);
1776 /* Update vectorial force */
1777 fix2 = _mm256_add_ps(fix2,tx);
1778 fiy2 = _mm256_add_ps(fiy2,ty);
1779 fiz2 = _mm256_add_ps(fiz2,tz);
1781 fjx3 = _mm256_add_ps(fjx3,tx);
1782 fjy3 = _mm256_add_ps(fjy3,ty);
1783 fjz3 = _mm256_add_ps(fjz3,tz);
1785 /**************************
1786 * CALCULATE INTERACTIONS *
1787 **************************/
1789 r31 = _mm256_mul_ps(rsq31,rinv31);
1791 /* EWALD ELECTROSTATICS */
1793 /* Analytical PME correction */
1794 zeta2 = _mm256_mul_ps(beta2,rsq31);
1795 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1796 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1797 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1798 felec = _mm256_mul_ps(qq31,felec);
1802 /* Calculate temporary vectorial force */
1803 tx = _mm256_mul_ps(fscal,dx31);
1804 ty = _mm256_mul_ps(fscal,dy31);
1805 tz = _mm256_mul_ps(fscal,dz31);
1807 /* Update vectorial force */
1808 fix3 = _mm256_add_ps(fix3,tx);
1809 fiy3 = _mm256_add_ps(fiy3,ty);
1810 fiz3 = _mm256_add_ps(fiz3,tz);
1812 fjx1 = _mm256_add_ps(fjx1,tx);
1813 fjy1 = _mm256_add_ps(fjy1,ty);
1814 fjz1 = _mm256_add_ps(fjz1,tz);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 r32 = _mm256_mul_ps(rsq32,rinv32);
1822 /* EWALD ELECTROSTATICS */
1824 /* Analytical PME correction */
1825 zeta2 = _mm256_mul_ps(beta2,rsq32);
1826 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1827 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1828 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1829 felec = _mm256_mul_ps(qq32,felec);
1833 /* Calculate temporary vectorial force */
1834 tx = _mm256_mul_ps(fscal,dx32);
1835 ty = _mm256_mul_ps(fscal,dy32);
1836 tz = _mm256_mul_ps(fscal,dz32);
1838 /* Update vectorial force */
1839 fix3 = _mm256_add_ps(fix3,tx);
1840 fiy3 = _mm256_add_ps(fiy3,ty);
1841 fiz3 = _mm256_add_ps(fiz3,tz);
1843 fjx2 = _mm256_add_ps(fjx2,tx);
1844 fjy2 = _mm256_add_ps(fjy2,ty);
1845 fjz2 = _mm256_add_ps(fjz2,tz);
1847 /**************************
1848 * CALCULATE INTERACTIONS *
1849 **************************/
1851 r33 = _mm256_mul_ps(rsq33,rinv33);
1853 /* EWALD ELECTROSTATICS */
1855 /* Analytical PME correction */
1856 zeta2 = _mm256_mul_ps(beta2,rsq33);
1857 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1858 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1859 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1860 felec = _mm256_mul_ps(qq33,felec);
1864 /* Calculate temporary vectorial force */
1865 tx = _mm256_mul_ps(fscal,dx33);
1866 ty = _mm256_mul_ps(fscal,dy33);
1867 tz = _mm256_mul_ps(fscal,dz33);
1869 /* Update vectorial force */
1870 fix3 = _mm256_add_ps(fix3,tx);
1871 fiy3 = _mm256_add_ps(fiy3,ty);
1872 fiz3 = _mm256_add_ps(fiz3,tz);
1874 fjx3 = _mm256_add_ps(fjx3,tx);
1875 fjy3 = _mm256_add_ps(fjy3,ty);
1876 fjz3 = _mm256_add_ps(fjz3,tz);
1878 fjptrA = f+j_coord_offsetA;
1879 fjptrB = f+j_coord_offsetB;
1880 fjptrC = f+j_coord_offsetC;
1881 fjptrD = f+j_coord_offsetD;
1882 fjptrE = f+j_coord_offsetE;
1883 fjptrF = f+j_coord_offsetF;
1884 fjptrG = f+j_coord_offsetG;
1885 fjptrH = f+j_coord_offsetH;
1887 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1888 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1889 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1891 /* Inner loop uses 534 flops */
1894 if(jidx<j_index_end)
1897 /* Get j neighbor index, and coordinate index */
1898 jnrlistA = jjnr[jidx];
1899 jnrlistB = jjnr[jidx+1];
1900 jnrlistC = jjnr[jidx+2];
1901 jnrlistD = jjnr[jidx+3];
1902 jnrlistE = jjnr[jidx+4];
1903 jnrlistF = jjnr[jidx+5];
1904 jnrlistG = jjnr[jidx+6];
1905 jnrlistH = jjnr[jidx+7];
1906 /* Sign of each element will be negative for non-real atoms.
1907 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1908 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1910 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1911 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1913 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1914 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1915 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1916 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1917 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1918 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1919 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1920 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1921 j_coord_offsetA = DIM*jnrA;
1922 j_coord_offsetB = DIM*jnrB;
1923 j_coord_offsetC = DIM*jnrC;
1924 j_coord_offsetD = DIM*jnrD;
1925 j_coord_offsetE = DIM*jnrE;
1926 j_coord_offsetF = DIM*jnrF;
1927 j_coord_offsetG = DIM*jnrG;
1928 j_coord_offsetH = DIM*jnrH;
1930 /* load j atom coordinates */
1931 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1932 x+j_coord_offsetC,x+j_coord_offsetD,
1933 x+j_coord_offsetE,x+j_coord_offsetF,
1934 x+j_coord_offsetG,x+j_coord_offsetH,
1935 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1936 &jy2,&jz2,&jx3,&jy3,&jz3);
1938 /* Calculate displacement vector */
1939 dx00 = _mm256_sub_ps(ix0,jx0);
1940 dy00 = _mm256_sub_ps(iy0,jy0);
1941 dz00 = _mm256_sub_ps(iz0,jz0);
1942 dx11 = _mm256_sub_ps(ix1,jx1);
1943 dy11 = _mm256_sub_ps(iy1,jy1);
1944 dz11 = _mm256_sub_ps(iz1,jz1);
1945 dx12 = _mm256_sub_ps(ix1,jx2);
1946 dy12 = _mm256_sub_ps(iy1,jy2);
1947 dz12 = _mm256_sub_ps(iz1,jz2);
1948 dx13 = _mm256_sub_ps(ix1,jx3);
1949 dy13 = _mm256_sub_ps(iy1,jy3);
1950 dz13 = _mm256_sub_ps(iz1,jz3);
1951 dx21 = _mm256_sub_ps(ix2,jx1);
1952 dy21 = _mm256_sub_ps(iy2,jy1);
1953 dz21 = _mm256_sub_ps(iz2,jz1);
1954 dx22 = _mm256_sub_ps(ix2,jx2);
1955 dy22 = _mm256_sub_ps(iy2,jy2);
1956 dz22 = _mm256_sub_ps(iz2,jz2);
1957 dx23 = _mm256_sub_ps(ix2,jx3);
1958 dy23 = _mm256_sub_ps(iy2,jy3);
1959 dz23 = _mm256_sub_ps(iz2,jz3);
1960 dx31 = _mm256_sub_ps(ix3,jx1);
1961 dy31 = _mm256_sub_ps(iy3,jy1);
1962 dz31 = _mm256_sub_ps(iz3,jz1);
1963 dx32 = _mm256_sub_ps(ix3,jx2);
1964 dy32 = _mm256_sub_ps(iy3,jy2);
1965 dz32 = _mm256_sub_ps(iz3,jz2);
1966 dx33 = _mm256_sub_ps(ix3,jx3);
1967 dy33 = _mm256_sub_ps(iy3,jy3);
1968 dz33 = _mm256_sub_ps(iz3,jz3);
1970 /* Calculate squared distance and things based on it */
1971 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1972 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1973 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1974 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1975 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1976 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1977 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1978 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1979 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1980 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1982 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1983 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1984 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1985 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1986 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1987 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1988 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1989 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1990 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1992 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1993 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1994 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1995 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1996 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1997 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1998 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1999 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
2000 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
2001 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
2003 fjx0 = _mm256_setzero_ps();
2004 fjy0 = _mm256_setzero_ps();
2005 fjz0 = _mm256_setzero_ps();
2006 fjx1 = _mm256_setzero_ps();
2007 fjy1 = _mm256_setzero_ps();
2008 fjz1 = _mm256_setzero_ps();
2009 fjx2 = _mm256_setzero_ps();
2010 fjy2 = _mm256_setzero_ps();
2011 fjz2 = _mm256_setzero_ps();
2012 fjx3 = _mm256_setzero_ps();
2013 fjy3 = _mm256_setzero_ps();
2014 fjz3 = _mm256_setzero_ps();
2016 /**************************
2017 * CALCULATE INTERACTIONS *
2018 **************************/
2020 /* LENNARD-JONES DISPERSION/REPULSION */
2022 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2023 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
2027 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2029 /* Calculate temporary vectorial force */
2030 tx = _mm256_mul_ps(fscal,dx00);
2031 ty = _mm256_mul_ps(fscal,dy00);
2032 tz = _mm256_mul_ps(fscal,dz00);
2034 /* Update vectorial force */
2035 fix0 = _mm256_add_ps(fix0,tx);
2036 fiy0 = _mm256_add_ps(fiy0,ty);
2037 fiz0 = _mm256_add_ps(fiz0,tz);
2039 fjx0 = _mm256_add_ps(fjx0,tx);
2040 fjy0 = _mm256_add_ps(fjy0,ty);
2041 fjz0 = _mm256_add_ps(fjz0,tz);
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 r11 = _mm256_mul_ps(rsq11,rinv11);
2048 r11 = _mm256_andnot_ps(dummy_mask,r11);
2050 /* EWALD ELECTROSTATICS */
2052 /* Analytical PME correction */
2053 zeta2 = _mm256_mul_ps(beta2,rsq11);
2054 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2055 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2056 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2057 felec = _mm256_mul_ps(qq11,felec);
2061 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2063 /* Calculate temporary vectorial force */
2064 tx = _mm256_mul_ps(fscal,dx11);
2065 ty = _mm256_mul_ps(fscal,dy11);
2066 tz = _mm256_mul_ps(fscal,dz11);
2068 /* Update vectorial force */
2069 fix1 = _mm256_add_ps(fix1,tx);
2070 fiy1 = _mm256_add_ps(fiy1,ty);
2071 fiz1 = _mm256_add_ps(fiz1,tz);
2073 fjx1 = _mm256_add_ps(fjx1,tx);
2074 fjy1 = _mm256_add_ps(fjy1,ty);
2075 fjz1 = _mm256_add_ps(fjz1,tz);
2077 /**************************
2078 * CALCULATE INTERACTIONS *
2079 **************************/
2081 r12 = _mm256_mul_ps(rsq12,rinv12);
2082 r12 = _mm256_andnot_ps(dummy_mask,r12);
2084 /* EWALD ELECTROSTATICS */
2086 /* Analytical PME correction */
2087 zeta2 = _mm256_mul_ps(beta2,rsq12);
2088 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2089 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2090 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2091 felec = _mm256_mul_ps(qq12,felec);
2095 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2097 /* Calculate temporary vectorial force */
2098 tx = _mm256_mul_ps(fscal,dx12);
2099 ty = _mm256_mul_ps(fscal,dy12);
2100 tz = _mm256_mul_ps(fscal,dz12);
2102 /* Update vectorial force */
2103 fix1 = _mm256_add_ps(fix1,tx);
2104 fiy1 = _mm256_add_ps(fiy1,ty);
2105 fiz1 = _mm256_add_ps(fiz1,tz);
2107 fjx2 = _mm256_add_ps(fjx2,tx);
2108 fjy2 = _mm256_add_ps(fjy2,ty);
2109 fjz2 = _mm256_add_ps(fjz2,tz);
2111 /**************************
2112 * CALCULATE INTERACTIONS *
2113 **************************/
2115 r13 = _mm256_mul_ps(rsq13,rinv13);
2116 r13 = _mm256_andnot_ps(dummy_mask,r13);
2118 /* EWALD ELECTROSTATICS */
2120 /* Analytical PME correction */
2121 zeta2 = _mm256_mul_ps(beta2,rsq13);
2122 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
2123 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2124 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2125 felec = _mm256_mul_ps(qq13,felec);
2129 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2131 /* Calculate temporary vectorial force */
2132 tx = _mm256_mul_ps(fscal,dx13);
2133 ty = _mm256_mul_ps(fscal,dy13);
2134 tz = _mm256_mul_ps(fscal,dz13);
2136 /* Update vectorial force */
2137 fix1 = _mm256_add_ps(fix1,tx);
2138 fiy1 = _mm256_add_ps(fiy1,ty);
2139 fiz1 = _mm256_add_ps(fiz1,tz);
2141 fjx3 = _mm256_add_ps(fjx3,tx);
2142 fjy3 = _mm256_add_ps(fjy3,ty);
2143 fjz3 = _mm256_add_ps(fjz3,tz);
2145 /**************************
2146 * CALCULATE INTERACTIONS *
2147 **************************/
2149 r21 = _mm256_mul_ps(rsq21,rinv21);
2150 r21 = _mm256_andnot_ps(dummy_mask,r21);
2152 /* EWALD ELECTROSTATICS */
2154 /* Analytical PME correction */
2155 zeta2 = _mm256_mul_ps(beta2,rsq21);
2156 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2157 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2158 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2159 felec = _mm256_mul_ps(qq21,felec);
2163 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2165 /* Calculate temporary vectorial force */
2166 tx = _mm256_mul_ps(fscal,dx21);
2167 ty = _mm256_mul_ps(fscal,dy21);
2168 tz = _mm256_mul_ps(fscal,dz21);
2170 /* Update vectorial force */
2171 fix2 = _mm256_add_ps(fix2,tx);
2172 fiy2 = _mm256_add_ps(fiy2,ty);
2173 fiz2 = _mm256_add_ps(fiz2,tz);
2175 fjx1 = _mm256_add_ps(fjx1,tx);
2176 fjy1 = _mm256_add_ps(fjy1,ty);
2177 fjz1 = _mm256_add_ps(fjz1,tz);
2179 /**************************
2180 * CALCULATE INTERACTIONS *
2181 **************************/
2183 r22 = _mm256_mul_ps(rsq22,rinv22);
2184 r22 = _mm256_andnot_ps(dummy_mask,r22);
2186 /* EWALD ELECTROSTATICS */
2188 /* Analytical PME correction */
2189 zeta2 = _mm256_mul_ps(beta2,rsq22);
2190 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2191 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2192 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2193 felec = _mm256_mul_ps(qq22,felec);
2197 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2199 /* Calculate temporary vectorial force */
2200 tx = _mm256_mul_ps(fscal,dx22);
2201 ty = _mm256_mul_ps(fscal,dy22);
2202 tz = _mm256_mul_ps(fscal,dz22);
2204 /* Update vectorial force */
2205 fix2 = _mm256_add_ps(fix2,tx);
2206 fiy2 = _mm256_add_ps(fiy2,ty);
2207 fiz2 = _mm256_add_ps(fiz2,tz);
2209 fjx2 = _mm256_add_ps(fjx2,tx);
2210 fjy2 = _mm256_add_ps(fjy2,ty);
2211 fjz2 = _mm256_add_ps(fjz2,tz);
2213 /**************************
2214 * CALCULATE INTERACTIONS *
2215 **************************/
2217 r23 = _mm256_mul_ps(rsq23,rinv23);
2218 r23 = _mm256_andnot_ps(dummy_mask,r23);
2220 /* EWALD ELECTROSTATICS */
2222 /* Analytical PME correction */
2223 zeta2 = _mm256_mul_ps(beta2,rsq23);
2224 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2225 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2226 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2227 felec = _mm256_mul_ps(qq23,felec);
2231 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2233 /* Calculate temporary vectorial force */
2234 tx = _mm256_mul_ps(fscal,dx23);
2235 ty = _mm256_mul_ps(fscal,dy23);
2236 tz = _mm256_mul_ps(fscal,dz23);
2238 /* Update vectorial force */
2239 fix2 = _mm256_add_ps(fix2,tx);
2240 fiy2 = _mm256_add_ps(fiy2,ty);
2241 fiz2 = _mm256_add_ps(fiz2,tz);
2243 fjx3 = _mm256_add_ps(fjx3,tx);
2244 fjy3 = _mm256_add_ps(fjy3,ty);
2245 fjz3 = _mm256_add_ps(fjz3,tz);
2247 /**************************
2248 * CALCULATE INTERACTIONS *
2249 **************************/
2251 r31 = _mm256_mul_ps(rsq31,rinv31);
2252 r31 = _mm256_andnot_ps(dummy_mask,r31);
2254 /* EWALD ELECTROSTATICS */
2256 /* Analytical PME correction */
2257 zeta2 = _mm256_mul_ps(beta2,rsq31);
2258 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2259 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2260 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2261 felec = _mm256_mul_ps(qq31,felec);
2265 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2267 /* Calculate temporary vectorial force */
2268 tx = _mm256_mul_ps(fscal,dx31);
2269 ty = _mm256_mul_ps(fscal,dy31);
2270 tz = _mm256_mul_ps(fscal,dz31);
2272 /* Update vectorial force */
2273 fix3 = _mm256_add_ps(fix3,tx);
2274 fiy3 = _mm256_add_ps(fiy3,ty);
2275 fiz3 = _mm256_add_ps(fiz3,tz);
2277 fjx1 = _mm256_add_ps(fjx1,tx);
2278 fjy1 = _mm256_add_ps(fjy1,ty);
2279 fjz1 = _mm256_add_ps(fjz1,tz);
2281 /**************************
2282 * CALCULATE INTERACTIONS *
2283 **************************/
2285 r32 = _mm256_mul_ps(rsq32,rinv32);
2286 r32 = _mm256_andnot_ps(dummy_mask,r32);
2288 /* EWALD ELECTROSTATICS */
2290 /* Analytical PME correction */
2291 zeta2 = _mm256_mul_ps(beta2,rsq32);
2292 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2293 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2294 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2295 felec = _mm256_mul_ps(qq32,felec);
2299 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2301 /* Calculate temporary vectorial force */
2302 tx = _mm256_mul_ps(fscal,dx32);
2303 ty = _mm256_mul_ps(fscal,dy32);
2304 tz = _mm256_mul_ps(fscal,dz32);
2306 /* Update vectorial force */
2307 fix3 = _mm256_add_ps(fix3,tx);
2308 fiy3 = _mm256_add_ps(fiy3,ty);
2309 fiz3 = _mm256_add_ps(fiz3,tz);
2311 fjx2 = _mm256_add_ps(fjx2,tx);
2312 fjy2 = _mm256_add_ps(fjy2,ty);
2313 fjz2 = _mm256_add_ps(fjz2,tz);
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 r33 = _mm256_mul_ps(rsq33,rinv33);
2320 r33 = _mm256_andnot_ps(dummy_mask,r33);
2322 /* EWALD ELECTROSTATICS */
2324 /* Analytical PME correction */
2325 zeta2 = _mm256_mul_ps(beta2,rsq33);
2326 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2327 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2328 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2329 felec = _mm256_mul_ps(qq33,felec);
2333 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2335 /* Calculate temporary vectorial force */
2336 tx = _mm256_mul_ps(fscal,dx33);
2337 ty = _mm256_mul_ps(fscal,dy33);
2338 tz = _mm256_mul_ps(fscal,dz33);
2340 /* Update vectorial force */
2341 fix3 = _mm256_add_ps(fix3,tx);
2342 fiy3 = _mm256_add_ps(fiy3,ty);
2343 fiz3 = _mm256_add_ps(fiz3,tz);
2345 fjx3 = _mm256_add_ps(fjx3,tx);
2346 fjy3 = _mm256_add_ps(fjy3,ty);
2347 fjz3 = _mm256_add_ps(fjz3,tz);
2349 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2350 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2351 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2352 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2353 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2354 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2355 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2356 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2358 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2359 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2360 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2362 /* Inner loop uses 543 flops */
2365 /* End of innermost loop */
2367 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2368 f+i_coord_offset,fshift+i_shift_offset);
2370 /* Increment number of inner iterations */
2371 inneriter += j_index_end - j_index_start;
2373 /* Outer loop uses 24 flops */
2376 /* Increment number of outer iterations */
2379 /* Update outer/inner flops */
2381 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*543);