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_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
83 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
84 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
85 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
86 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
87 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
88 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
90 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
91 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
92 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
93 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
94 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
95 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
96 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
97 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
98 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
105 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
130 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
131 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
132 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
134 jq1 = _mm256_set1_ps(charge[inr+1]);
135 jq2 = _mm256_set1_ps(charge[inr+2]);
136 jq3 = _mm256_set1_ps(charge[inr+3]);
137 vdwjidx0A = 2*vdwtype[inr+0];
138 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
139 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
140 qq11 = _mm256_mul_ps(iq1,jq1);
141 qq12 = _mm256_mul_ps(iq1,jq2);
142 qq13 = _mm256_mul_ps(iq1,jq3);
143 qq21 = _mm256_mul_ps(iq2,jq1);
144 qq22 = _mm256_mul_ps(iq2,jq2);
145 qq23 = _mm256_mul_ps(iq2,jq3);
146 qq31 = _mm256_mul_ps(iq3,jq1);
147 qq32 = _mm256_mul_ps(iq3,jq2);
148 qq33 = _mm256_mul_ps(iq3,jq3);
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm256_setzero_ps();
188 fiy0 = _mm256_setzero_ps();
189 fiz0 = _mm256_setzero_ps();
190 fix1 = _mm256_setzero_ps();
191 fiy1 = _mm256_setzero_ps();
192 fiz1 = _mm256_setzero_ps();
193 fix2 = _mm256_setzero_ps();
194 fiy2 = _mm256_setzero_ps();
195 fiz2 = _mm256_setzero_ps();
196 fix3 = _mm256_setzero_ps();
197 fiy3 = _mm256_setzero_ps();
198 fiz3 = _mm256_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm256_setzero_ps();
202 vvdwsum = _mm256_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
208 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
221 j_coord_offsetE = DIM*jnrE;
222 j_coord_offsetF = DIM*jnrF;
223 j_coord_offsetG = DIM*jnrG;
224 j_coord_offsetH = DIM*jnrH;
226 /* load j atom coordinates */
227 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 x+j_coord_offsetE,x+j_coord_offsetF,
230 x+j_coord_offsetG,x+j_coord_offsetH,
231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
232 &jy2,&jz2,&jx3,&jy3,&jz3);
234 /* Calculate displacement vector */
235 dx00 = _mm256_sub_ps(ix0,jx0);
236 dy00 = _mm256_sub_ps(iy0,jy0);
237 dz00 = _mm256_sub_ps(iz0,jz0);
238 dx11 = _mm256_sub_ps(ix1,jx1);
239 dy11 = _mm256_sub_ps(iy1,jy1);
240 dz11 = _mm256_sub_ps(iz1,jz1);
241 dx12 = _mm256_sub_ps(ix1,jx2);
242 dy12 = _mm256_sub_ps(iy1,jy2);
243 dz12 = _mm256_sub_ps(iz1,jz2);
244 dx13 = _mm256_sub_ps(ix1,jx3);
245 dy13 = _mm256_sub_ps(iy1,jy3);
246 dz13 = _mm256_sub_ps(iz1,jz3);
247 dx21 = _mm256_sub_ps(ix2,jx1);
248 dy21 = _mm256_sub_ps(iy2,jy1);
249 dz21 = _mm256_sub_ps(iz2,jz1);
250 dx22 = _mm256_sub_ps(ix2,jx2);
251 dy22 = _mm256_sub_ps(iy2,jy2);
252 dz22 = _mm256_sub_ps(iz2,jz2);
253 dx23 = _mm256_sub_ps(ix2,jx3);
254 dy23 = _mm256_sub_ps(iy2,jy3);
255 dz23 = _mm256_sub_ps(iz2,jz3);
256 dx31 = _mm256_sub_ps(ix3,jx1);
257 dy31 = _mm256_sub_ps(iy3,jy1);
258 dz31 = _mm256_sub_ps(iz3,jz1);
259 dx32 = _mm256_sub_ps(ix3,jx2);
260 dy32 = _mm256_sub_ps(iy3,jy2);
261 dz32 = _mm256_sub_ps(iz3,jz2);
262 dx33 = _mm256_sub_ps(ix3,jx3);
263 dy33 = _mm256_sub_ps(iy3,jy3);
264 dz33 = _mm256_sub_ps(iz3,jz3);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
268 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
269 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
270 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
271 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
272 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
273 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
274 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
275 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
276 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
278 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
279 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
280 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
281 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
282 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
283 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
284 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
285 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
286 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
288 rinvsq00 = gmx_mm256_inv_ps(rsq00);
289 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
290 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
291 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
292 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
293 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
294 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
295 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
296 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
297 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
299 fjx0 = _mm256_setzero_ps();
300 fjy0 = _mm256_setzero_ps();
301 fjz0 = _mm256_setzero_ps();
302 fjx1 = _mm256_setzero_ps();
303 fjy1 = _mm256_setzero_ps();
304 fjz1 = _mm256_setzero_ps();
305 fjx2 = _mm256_setzero_ps();
306 fjy2 = _mm256_setzero_ps();
307 fjz2 = _mm256_setzero_ps();
308 fjx3 = _mm256_setzero_ps();
309 fjy3 = _mm256_setzero_ps();
310 fjz3 = _mm256_setzero_ps();
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 /* LENNARD-JONES DISPERSION/REPULSION */
318 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
319 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
320 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
321 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
322 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
329 /* Calculate temporary vectorial force */
330 tx = _mm256_mul_ps(fscal,dx00);
331 ty = _mm256_mul_ps(fscal,dy00);
332 tz = _mm256_mul_ps(fscal,dz00);
334 /* Update vectorial force */
335 fix0 = _mm256_add_ps(fix0,tx);
336 fiy0 = _mm256_add_ps(fiy0,ty);
337 fiz0 = _mm256_add_ps(fiz0,tz);
339 fjx0 = _mm256_add_ps(fjx0,tx);
340 fjy0 = _mm256_add_ps(fjy0,ty);
341 fjz0 = _mm256_add_ps(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 /* COULOMB ELECTROSTATICS */
348 velec = _mm256_mul_ps(qq11,rinv11);
349 felec = _mm256_mul_ps(velec,rinvsq11);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velecsum = _mm256_add_ps(velecsum,velec);
356 /* Calculate temporary vectorial force */
357 tx = _mm256_mul_ps(fscal,dx11);
358 ty = _mm256_mul_ps(fscal,dy11);
359 tz = _mm256_mul_ps(fscal,dz11);
361 /* Update vectorial force */
362 fix1 = _mm256_add_ps(fix1,tx);
363 fiy1 = _mm256_add_ps(fiy1,ty);
364 fiz1 = _mm256_add_ps(fiz1,tz);
366 fjx1 = _mm256_add_ps(fjx1,tx);
367 fjy1 = _mm256_add_ps(fjy1,ty);
368 fjz1 = _mm256_add_ps(fjz1,tz);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 /* COULOMB ELECTROSTATICS */
375 velec = _mm256_mul_ps(qq12,rinv12);
376 felec = _mm256_mul_ps(velec,rinvsq12);
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velecsum = _mm256_add_ps(velecsum,velec);
383 /* Calculate temporary vectorial force */
384 tx = _mm256_mul_ps(fscal,dx12);
385 ty = _mm256_mul_ps(fscal,dy12);
386 tz = _mm256_mul_ps(fscal,dz12);
388 /* Update vectorial force */
389 fix1 = _mm256_add_ps(fix1,tx);
390 fiy1 = _mm256_add_ps(fiy1,ty);
391 fiz1 = _mm256_add_ps(fiz1,tz);
393 fjx2 = _mm256_add_ps(fjx2,tx);
394 fjy2 = _mm256_add_ps(fjy2,ty);
395 fjz2 = _mm256_add_ps(fjz2,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 /* COULOMB ELECTROSTATICS */
402 velec = _mm256_mul_ps(qq13,rinv13);
403 felec = _mm256_mul_ps(velec,rinvsq13);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _mm256_add_ps(velecsum,velec);
410 /* Calculate temporary vectorial force */
411 tx = _mm256_mul_ps(fscal,dx13);
412 ty = _mm256_mul_ps(fscal,dy13);
413 tz = _mm256_mul_ps(fscal,dz13);
415 /* Update vectorial force */
416 fix1 = _mm256_add_ps(fix1,tx);
417 fiy1 = _mm256_add_ps(fiy1,ty);
418 fiz1 = _mm256_add_ps(fiz1,tz);
420 fjx3 = _mm256_add_ps(fjx3,tx);
421 fjy3 = _mm256_add_ps(fjy3,ty);
422 fjz3 = _mm256_add_ps(fjz3,tz);
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 /* COULOMB ELECTROSTATICS */
429 velec = _mm256_mul_ps(qq21,rinv21);
430 felec = _mm256_mul_ps(velec,rinvsq21);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm256_add_ps(velecsum,velec);
437 /* Calculate temporary vectorial force */
438 tx = _mm256_mul_ps(fscal,dx21);
439 ty = _mm256_mul_ps(fscal,dy21);
440 tz = _mm256_mul_ps(fscal,dz21);
442 /* Update vectorial force */
443 fix2 = _mm256_add_ps(fix2,tx);
444 fiy2 = _mm256_add_ps(fiy2,ty);
445 fiz2 = _mm256_add_ps(fiz2,tz);
447 fjx1 = _mm256_add_ps(fjx1,tx);
448 fjy1 = _mm256_add_ps(fjy1,ty);
449 fjz1 = _mm256_add_ps(fjz1,tz);
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 /* COULOMB ELECTROSTATICS */
456 velec = _mm256_mul_ps(qq22,rinv22);
457 felec = _mm256_mul_ps(velec,rinvsq22);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velecsum = _mm256_add_ps(velecsum,velec);
464 /* Calculate temporary vectorial force */
465 tx = _mm256_mul_ps(fscal,dx22);
466 ty = _mm256_mul_ps(fscal,dy22);
467 tz = _mm256_mul_ps(fscal,dz22);
469 /* Update vectorial force */
470 fix2 = _mm256_add_ps(fix2,tx);
471 fiy2 = _mm256_add_ps(fiy2,ty);
472 fiz2 = _mm256_add_ps(fiz2,tz);
474 fjx2 = _mm256_add_ps(fjx2,tx);
475 fjy2 = _mm256_add_ps(fjy2,ty);
476 fjz2 = _mm256_add_ps(fjz2,tz);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 /* COULOMB ELECTROSTATICS */
483 velec = _mm256_mul_ps(qq23,rinv23);
484 felec = _mm256_mul_ps(velec,rinvsq23);
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm256_add_ps(velecsum,velec);
491 /* Calculate temporary vectorial force */
492 tx = _mm256_mul_ps(fscal,dx23);
493 ty = _mm256_mul_ps(fscal,dy23);
494 tz = _mm256_mul_ps(fscal,dz23);
496 /* Update vectorial force */
497 fix2 = _mm256_add_ps(fix2,tx);
498 fiy2 = _mm256_add_ps(fiy2,ty);
499 fiz2 = _mm256_add_ps(fiz2,tz);
501 fjx3 = _mm256_add_ps(fjx3,tx);
502 fjy3 = _mm256_add_ps(fjy3,ty);
503 fjz3 = _mm256_add_ps(fjz3,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 /* COULOMB ELECTROSTATICS */
510 velec = _mm256_mul_ps(qq31,rinv31);
511 felec = _mm256_mul_ps(velec,rinvsq31);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velecsum = _mm256_add_ps(velecsum,velec);
518 /* Calculate temporary vectorial force */
519 tx = _mm256_mul_ps(fscal,dx31);
520 ty = _mm256_mul_ps(fscal,dy31);
521 tz = _mm256_mul_ps(fscal,dz31);
523 /* Update vectorial force */
524 fix3 = _mm256_add_ps(fix3,tx);
525 fiy3 = _mm256_add_ps(fiy3,ty);
526 fiz3 = _mm256_add_ps(fiz3,tz);
528 fjx1 = _mm256_add_ps(fjx1,tx);
529 fjy1 = _mm256_add_ps(fjy1,ty);
530 fjz1 = _mm256_add_ps(fjz1,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 /* COULOMB ELECTROSTATICS */
537 velec = _mm256_mul_ps(qq32,rinv32);
538 felec = _mm256_mul_ps(velec,rinvsq32);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velecsum = _mm256_add_ps(velecsum,velec);
545 /* Calculate temporary vectorial force */
546 tx = _mm256_mul_ps(fscal,dx32);
547 ty = _mm256_mul_ps(fscal,dy32);
548 tz = _mm256_mul_ps(fscal,dz32);
550 /* Update vectorial force */
551 fix3 = _mm256_add_ps(fix3,tx);
552 fiy3 = _mm256_add_ps(fiy3,ty);
553 fiz3 = _mm256_add_ps(fiz3,tz);
555 fjx2 = _mm256_add_ps(fjx2,tx);
556 fjy2 = _mm256_add_ps(fjy2,ty);
557 fjz2 = _mm256_add_ps(fjz2,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 /* COULOMB ELECTROSTATICS */
564 velec = _mm256_mul_ps(qq33,rinv33);
565 felec = _mm256_mul_ps(velec,rinvsq33);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velecsum = _mm256_add_ps(velecsum,velec);
572 /* Calculate temporary vectorial force */
573 tx = _mm256_mul_ps(fscal,dx33);
574 ty = _mm256_mul_ps(fscal,dy33);
575 tz = _mm256_mul_ps(fscal,dz33);
577 /* Update vectorial force */
578 fix3 = _mm256_add_ps(fix3,tx);
579 fiy3 = _mm256_add_ps(fiy3,ty);
580 fiz3 = _mm256_add_ps(fiz3,tz);
582 fjx3 = _mm256_add_ps(fjx3,tx);
583 fjy3 = _mm256_add_ps(fjy3,ty);
584 fjz3 = _mm256_add_ps(fjz3,tz);
586 fjptrA = f+j_coord_offsetA;
587 fjptrB = f+j_coord_offsetB;
588 fjptrC = f+j_coord_offsetC;
589 fjptrD = f+j_coord_offsetD;
590 fjptrE = f+j_coord_offsetE;
591 fjptrF = f+j_coord_offsetF;
592 fjptrG = f+j_coord_offsetG;
593 fjptrH = f+j_coord_offsetH;
595 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
596 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
597 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
599 /* Inner loop uses 278 flops */
605 /* Get j neighbor index, and coordinate index */
606 jnrlistA = jjnr[jidx];
607 jnrlistB = jjnr[jidx+1];
608 jnrlistC = jjnr[jidx+2];
609 jnrlistD = jjnr[jidx+3];
610 jnrlistE = jjnr[jidx+4];
611 jnrlistF = jjnr[jidx+5];
612 jnrlistG = jjnr[jidx+6];
613 jnrlistH = jjnr[jidx+7];
614 /* Sign of each element will be negative for non-real atoms.
615 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
616 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
618 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
619 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
621 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
622 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
623 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
624 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
625 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
626 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
627 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
628 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
629 j_coord_offsetA = DIM*jnrA;
630 j_coord_offsetB = DIM*jnrB;
631 j_coord_offsetC = DIM*jnrC;
632 j_coord_offsetD = DIM*jnrD;
633 j_coord_offsetE = DIM*jnrE;
634 j_coord_offsetF = DIM*jnrF;
635 j_coord_offsetG = DIM*jnrG;
636 j_coord_offsetH = DIM*jnrH;
638 /* load j atom coordinates */
639 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
640 x+j_coord_offsetC,x+j_coord_offsetD,
641 x+j_coord_offsetE,x+j_coord_offsetF,
642 x+j_coord_offsetG,x+j_coord_offsetH,
643 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
644 &jy2,&jz2,&jx3,&jy3,&jz3);
646 /* Calculate displacement vector */
647 dx00 = _mm256_sub_ps(ix0,jx0);
648 dy00 = _mm256_sub_ps(iy0,jy0);
649 dz00 = _mm256_sub_ps(iz0,jz0);
650 dx11 = _mm256_sub_ps(ix1,jx1);
651 dy11 = _mm256_sub_ps(iy1,jy1);
652 dz11 = _mm256_sub_ps(iz1,jz1);
653 dx12 = _mm256_sub_ps(ix1,jx2);
654 dy12 = _mm256_sub_ps(iy1,jy2);
655 dz12 = _mm256_sub_ps(iz1,jz2);
656 dx13 = _mm256_sub_ps(ix1,jx3);
657 dy13 = _mm256_sub_ps(iy1,jy3);
658 dz13 = _mm256_sub_ps(iz1,jz3);
659 dx21 = _mm256_sub_ps(ix2,jx1);
660 dy21 = _mm256_sub_ps(iy2,jy1);
661 dz21 = _mm256_sub_ps(iz2,jz1);
662 dx22 = _mm256_sub_ps(ix2,jx2);
663 dy22 = _mm256_sub_ps(iy2,jy2);
664 dz22 = _mm256_sub_ps(iz2,jz2);
665 dx23 = _mm256_sub_ps(ix2,jx3);
666 dy23 = _mm256_sub_ps(iy2,jy3);
667 dz23 = _mm256_sub_ps(iz2,jz3);
668 dx31 = _mm256_sub_ps(ix3,jx1);
669 dy31 = _mm256_sub_ps(iy3,jy1);
670 dz31 = _mm256_sub_ps(iz3,jz1);
671 dx32 = _mm256_sub_ps(ix3,jx2);
672 dy32 = _mm256_sub_ps(iy3,jy2);
673 dz32 = _mm256_sub_ps(iz3,jz2);
674 dx33 = _mm256_sub_ps(ix3,jx3);
675 dy33 = _mm256_sub_ps(iy3,jy3);
676 dz33 = _mm256_sub_ps(iz3,jz3);
678 /* Calculate squared distance and things based on it */
679 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
680 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
681 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
682 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
683 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
684 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
685 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
686 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
687 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
688 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
690 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
691 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
692 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
693 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
694 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
695 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
696 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
697 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
698 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
700 rinvsq00 = gmx_mm256_inv_ps(rsq00);
701 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
702 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
703 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
704 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
705 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
706 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
707 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
708 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
709 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
711 fjx0 = _mm256_setzero_ps();
712 fjy0 = _mm256_setzero_ps();
713 fjz0 = _mm256_setzero_ps();
714 fjx1 = _mm256_setzero_ps();
715 fjy1 = _mm256_setzero_ps();
716 fjz1 = _mm256_setzero_ps();
717 fjx2 = _mm256_setzero_ps();
718 fjy2 = _mm256_setzero_ps();
719 fjz2 = _mm256_setzero_ps();
720 fjx3 = _mm256_setzero_ps();
721 fjy3 = _mm256_setzero_ps();
722 fjz3 = _mm256_setzero_ps();
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 /* LENNARD-JONES DISPERSION/REPULSION */
730 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
731 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
732 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
733 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
734 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
738 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
742 fscal = _mm256_andnot_ps(dummy_mask,fscal);
744 /* Calculate temporary vectorial force */
745 tx = _mm256_mul_ps(fscal,dx00);
746 ty = _mm256_mul_ps(fscal,dy00);
747 tz = _mm256_mul_ps(fscal,dz00);
749 /* Update vectorial force */
750 fix0 = _mm256_add_ps(fix0,tx);
751 fiy0 = _mm256_add_ps(fiy0,ty);
752 fiz0 = _mm256_add_ps(fiz0,tz);
754 fjx0 = _mm256_add_ps(fjx0,tx);
755 fjy0 = _mm256_add_ps(fjy0,ty);
756 fjz0 = _mm256_add_ps(fjz0,tz);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* COULOMB ELECTROSTATICS */
763 velec = _mm256_mul_ps(qq11,rinv11);
764 felec = _mm256_mul_ps(velec,rinvsq11);
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm256_andnot_ps(dummy_mask,velec);
768 velecsum = _mm256_add_ps(velecsum,velec);
772 fscal = _mm256_andnot_ps(dummy_mask,fscal);
774 /* Calculate temporary vectorial force */
775 tx = _mm256_mul_ps(fscal,dx11);
776 ty = _mm256_mul_ps(fscal,dy11);
777 tz = _mm256_mul_ps(fscal,dz11);
779 /* Update vectorial force */
780 fix1 = _mm256_add_ps(fix1,tx);
781 fiy1 = _mm256_add_ps(fiy1,ty);
782 fiz1 = _mm256_add_ps(fiz1,tz);
784 fjx1 = _mm256_add_ps(fjx1,tx);
785 fjy1 = _mm256_add_ps(fjy1,ty);
786 fjz1 = _mm256_add_ps(fjz1,tz);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* COULOMB ELECTROSTATICS */
793 velec = _mm256_mul_ps(qq12,rinv12);
794 felec = _mm256_mul_ps(velec,rinvsq12);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm256_andnot_ps(dummy_mask,velec);
798 velecsum = _mm256_add_ps(velecsum,velec);
802 fscal = _mm256_andnot_ps(dummy_mask,fscal);
804 /* Calculate temporary vectorial force */
805 tx = _mm256_mul_ps(fscal,dx12);
806 ty = _mm256_mul_ps(fscal,dy12);
807 tz = _mm256_mul_ps(fscal,dz12);
809 /* Update vectorial force */
810 fix1 = _mm256_add_ps(fix1,tx);
811 fiy1 = _mm256_add_ps(fiy1,ty);
812 fiz1 = _mm256_add_ps(fiz1,tz);
814 fjx2 = _mm256_add_ps(fjx2,tx);
815 fjy2 = _mm256_add_ps(fjy2,ty);
816 fjz2 = _mm256_add_ps(fjz2,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* COULOMB ELECTROSTATICS */
823 velec = _mm256_mul_ps(qq13,rinv13);
824 felec = _mm256_mul_ps(velec,rinvsq13);
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 velec = _mm256_andnot_ps(dummy_mask,velec);
828 velecsum = _mm256_add_ps(velecsum,velec);
832 fscal = _mm256_andnot_ps(dummy_mask,fscal);
834 /* Calculate temporary vectorial force */
835 tx = _mm256_mul_ps(fscal,dx13);
836 ty = _mm256_mul_ps(fscal,dy13);
837 tz = _mm256_mul_ps(fscal,dz13);
839 /* Update vectorial force */
840 fix1 = _mm256_add_ps(fix1,tx);
841 fiy1 = _mm256_add_ps(fiy1,ty);
842 fiz1 = _mm256_add_ps(fiz1,tz);
844 fjx3 = _mm256_add_ps(fjx3,tx);
845 fjy3 = _mm256_add_ps(fjy3,ty);
846 fjz3 = _mm256_add_ps(fjz3,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm256_mul_ps(qq21,rinv21);
854 felec = _mm256_mul_ps(velec,rinvsq21);
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm256_andnot_ps(dummy_mask,velec);
858 velecsum = _mm256_add_ps(velecsum,velec);
862 fscal = _mm256_andnot_ps(dummy_mask,fscal);
864 /* Calculate temporary vectorial force */
865 tx = _mm256_mul_ps(fscal,dx21);
866 ty = _mm256_mul_ps(fscal,dy21);
867 tz = _mm256_mul_ps(fscal,dz21);
869 /* Update vectorial force */
870 fix2 = _mm256_add_ps(fix2,tx);
871 fiy2 = _mm256_add_ps(fiy2,ty);
872 fiz2 = _mm256_add_ps(fiz2,tz);
874 fjx1 = _mm256_add_ps(fjx1,tx);
875 fjy1 = _mm256_add_ps(fjy1,ty);
876 fjz1 = _mm256_add_ps(fjz1,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 /* COULOMB ELECTROSTATICS */
883 velec = _mm256_mul_ps(qq22,rinv22);
884 felec = _mm256_mul_ps(velec,rinvsq22);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm256_andnot_ps(dummy_mask,velec);
888 velecsum = _mm256_add_ps(velecsum,velec);
892 fscal = _mm256_andnot_ps(dummy_mask,fscal);
894 /* Calculate temporary vectorial force */
895 tx = _mm256_mul_ps(fscal,dx22);
896 ty = _mm256_mul_ps(fscal,dy22);
897 tz = _mm256_mul_ps(fscal,dz22);
899 /* Update vectorial force */
900 fix2 = _mm256_add_ps(fix2,tx);
901 fiy2 = _mm256_add_ps(fiy2,ty);
902 fiz2 = _mm256_add_ps(fiz2,tz);
904 fjx2 = _mm256_add_ps(fjx2,tx);
905 fjy2 = _mm256_add_ps(fjy2,ty);
906 fjz2 = _mm256_add_ps(fjz2,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 /* COULOMB ELECTROSTATICS */
913 velec = _mm256_mul_ps(qq23,rinv23);
914 felec = _mm256_mul_ps(velec,rinvsq23);
916 /* Update potential sum for this i atom from the interaction with this j atom. */
917 velec = _mm256_andnot_ps(dummy_mask,velec);
918 velecsum = _mm256_add_ps(velecsum,velec);
922 fscal = _mm256_andnot_ps(dummy_mask,fscal);
924 /* Calculate temporary vectorial force */
925 tx = _mm256_mul_ps(fscal,dx23);
926 ty = _mm256_mul_ps(fscal,dy23);
927 tz = _mm256_mul_ps(fscal,dz23);
929 /* Update vectorial force */
930 fix2 = _mm256_add_ps(fix2,tx);
931 fiy2 = _mm256_add_ps(fiy2,ty);
932 fiz2 = _mm256_add_ps(fiz2,tz);
934 fjx3 = _mm256_add_ps(fjx3,tx);
935 fjy3 = _mm256_add_ps(fjy3,ty);
936 fjz3 = _mm256_add_ps(fjz3,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 /* COULOMB ELECTROSTATICS */
943 velec = _mm256_mul_ps(qq31,rinv31);
944 felec = _mm256_mul_ps(velec,rinvsq31);
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm256_andnot_ps(dummy_mask,velec);
948 velecsum = _mm256_add_ps(velecsum,velec);
952 fscal = _mm256_andnot_ps(dummy_mask,fscal);
954 /* Calculate temporary vectorial force */
955 tx = _mm256_mul_ps(fscal,dx31);
956 ty = _mm256_mul_ps(fscal,dy31);
957 tz = _mm256_mul_ps(fscal,dz31);
959 /* Update vectorial force */
960 fix3 = _mm256_add_ps(fix3,tx);
961 fiy3 = _mm256_add_ps(fiy3,ty);
962 fiz3 = _mm256_add_ps(fiz3,tz);
964 fjx1 = _mm256_add_ps(fjx1,tx);
965 fjy1 = _mm256_add_ps(fjy1,ty);
966 fjz1 = _mm256_add_ps(fjz1,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 /* COULOMB ELECTROSTATICS */
973 velec = _mm256_mul_ps(qq32,rinv32);
974 felec = _mm256_mul_ps(velec,rinvsq32);
976 /* Update potential sum for this i atom from the interaction with this j atom. */
977 velec = _mm256_andnot_ps(dummy_mask,velec);
978 velecsum = _mm256_add_ps(velecsum,velec);
982 fscal = _mm256_andnot_ps(dummy_mask,fscal);
984 /* Calculate temporary vectorial force */
985 tx = _mm256_mul_ps(fscal,dx32);
986 ty = _mm256_mul_ps(fscal,dy32);
987 tz = _mm256_mul_ps(fscal,dz32);
989 /* Update vectorial force */
990 fix3 = _mm256_add_ps(fix3,tx);
991 fiy3 = _mm256_add_ps(fiy3,ty);
992 fiz3 = _mm256_add_ps(fiz3,tz);
994 fjx2 = _mm256_add_ps(fjx2,tx);
995 fjy2 = _mm256_add_ps(fjy2,ty);
996 fjz2 = _mm256_add_ps(fjz2,tz);
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 /* COULOMB ELECTROSTATICS */
1003 velec = _mm256_mul_ps(qq33,rinv33);
1004 felec = _mm256_mul_ps(velec,rinvsq33);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm256_andnot_ps(dummy_mask,velec);
1008 velecsum = _mm256_add_ps(velecsum,velec);
1012 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_ps(fscal,dx33);
1016 ty = _mm256_mul_ps(fscal,dy33);
1017 tz = _mm256_mul_ps(fscal,dz33);
1019 /* Update vectorial force */
1020 fix3 = _mm256_add_ps(fix3,tx);
1021 fiy3 = _mm256_add_ps(fiy3,ty);
1022 fiz3 = _mm256_add_ps(fiz3,tz);
1024 fjx3 = _mm256_add_ps(fjx3,tx);
1025 fjy3 = _mm256_add_ps(fjy3,ty);
1026 fjz3 = _mm256_add_ps(fjz3,tz);
1028 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1029 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1030 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1031 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1032 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1033 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1034 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1035 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1037 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1038 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1039 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1041 /* Inner loop uses 278 flops */
1044 /* End of innermost loop */
1046 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1047 f+i_coord_offset,fshift+i_shift_offset);
1050 /* Update potential energies */
1051 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1052 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1054 /* Increment number of inner iterations */
1055 inneriter += j_index_end - j_index_start;
1057 /* Outer loop uses 26 flops */
1060 /* Increment number of outer iterations */
1063 /* Update outer/inner flops */
1065 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*278);
1068 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1069 * Electrostatics interaction: Coulomb
1070 * VdW interaction: LennardJones
1071 * Geometry: Water4-Water4
1072 * Calculate force/pot: Force
1075 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1076 (t_nblist * gmx_restrict nlist,
1077 rvec * gmx_restrict xx,
1078 rvec * gmx_restrict ff,
1079 t_forcerec * gmx_restrict fr,
1080 t_mdatoms * gmx_restrict mdatoms,
1081 nb_kernel_data_t * gmx_restrict kernel_data,
1082 t_nrnb * gmx_restrict nrnb)
1084 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1085 * just 0 for non-waters.
1086 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1087 * jnr indices corresponding to data put in the four positions in the SIMD register.
1089 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1090 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1091 int jnrA,jnrB,jnrC,jnrD;
1092 int jnrE,jnrF,jnrG,jnrH;
1093 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1094 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1095 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1096 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1097 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1098 real rcutoff_scalar;
1099 real *shiftvec,*fshift,*x,*f;
1100 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1101 real scratch[4*DIM];
1102 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1103 real * vdwioffsetptr0;
1104 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1105 real * vdwioffsetptr1;
1106 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1107 real * vdwioffsetptr2;
1108 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1109 real * vdwioffsetptr3;
1110 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1111 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1112 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1113 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1114 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1115 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1116 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1117 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1118 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1119 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1120 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1121 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1122 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1123 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1124 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1125 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1126 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1127 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1128 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1129 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1132 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1135 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1136 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1137 __m256 dummy_mask,cutoff_mask;
1138 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1139 __m256 one = _mm256_set1_ps(1.0);
1140 __m256 two = _mm256_set1_ps(2.0);
1146 jindex = nlist->jindex;
1148 shiftidx = nlist->shift;
1150 shiftvec = fr->shift_vec[0];
1151 fshift = fr->fshift[0];
1152 facel = _mm256_set1_ps(fr->epsfac);
1153 charge = mdatoms->chargeA;
1154 nvdwtype = fr->ntype;
1155 vdwparam = fr->nbfp;
1156 vdwtype = mdatoms->typeA;
1158 /* Setup water-specific parameters */
1159 inr = nlist->iinr[0];
1160 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1161 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1162 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1163 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1165 jq1 = _mm256_set1_ps(charge[inr+1]);
1166 jq2 = _mm256_set1_ps(charge[inr+2]);
1167 jq3 = _mm256_set1_ps(charge[inr+3]);
1168 vdwjidx0A = 2*vdwtype[inr+0];
1169 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1170 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1171 qq11 = _mm256_mul_ps(iq1,jq1);
1172 qq12 = _mm256_mul_ps(iq1,jq2);
1173 qq13 = _mm256_mul_ps(iq1,jq3);
1174 qq21 = _mm256_mul_ps(iq2,jq1);
1175 qq22 = _mm256_mul_ps(iq2,jq2);
1176 qq23 = _mm256_mul_ps(iq2,jq3);
1177 qq31 = _mm256_mul_ps(iq3,jq1);
1178 qq32 = _mm256_mul_ps(iq3,jq2);
1179 qq33 = _mm256_mul_ps(iq3,jq3);
1181 /* Avoid stupid compiler warnings */
1182 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1183 j_coord_offsetA = 0;
1184 j_coord_offsetB = 0;
1185 j_coord_offsetC = 0;
1186 j_coord_offsetD = 0;
1187 j_coord_offsetE = 0;
1188 j_coord_offsetF = 0;
1189 j_coord_offsetG = 0;
1190 j_coord_offsetH = 0;
1195 for(iidx=0;iidx<4*DIM;iidx++)
1197 scratch[iidx] = 0.0;
1200 /* Start outer loop over neighborlists */
1201 for(iidx=0; iidx<nri; iidx++)
1203 /* Load shift vector for this list */
1204 i_shift_offset = DIM*shiftidx[iidx];
1206 /* Load limits for loop over neighbors */
1207 j_index_start = jindex[iidx];
1208 j_index_end = jindex[iidx+1];
1210 /* Get outer coordinate index */
1212 i_coord_offset = DIM*inr;
1214 /* Load i particle coords and add shift vector */
1215 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1216 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1218 fix0 = _mm256_setzero_ps();
1219 fiy0 = _mm256_setzero_ps();
1220 fiz0 = _mm256_setzero_ps();
1221 fix1 = _mm256_setzero_ps();
1222 fiy1 = _mm256_setzero_ps();
1223 fiz1 = _mm256_setzero_ps();
1224 fix2 = _mm256_setzero_ps();
1225 fiy2 = _mm256_setzero_ps();
1226 fiz2 = _mm256_setzero_ps();
1227 fix3 = _mm256_setzero_ps();
1228 fiy3 = _mm256_setzero_ps();
1229 fiz3 = _mm256_setzero_ps();
1231 /* Start inner kernel loop */
1232 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1235 /* Get j neighbor index, and coordinate index */
1237 jnrB = jjnr[jidx+1];
1238 jnrC = jjnr[jidx+2];
1239 jnrD = jjnr[jidx+3];
1240 jnrE = jjnr[jidx+4];
1241 jnrF = jjnr[jidx+5];
1242 jnrG = jjnr[jidx+6];
1243 jnrH = jjnr[jidx+7];
1244 j_coord_offsetA = DIM*jnrA;
1245 j_coord_offsetB = DIM*jnrB;
1246 j_coord_offsetC = DIM*jnrC;
1247 j_coord_offsetD = DIM*jnrD;
1248 j_coord_offsetE = DIM*jnrE;
1249 j_coord_offsetF = DIM*jnrF;
1250 j_coord_offsetG = DIM*jnrG;
1251 j_coord_offsetH = DIM*jnrH;
1253 /* load j atom coordinates */
1254 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1255 x+j_coord_offsetC,x+j_coord_offsetD,
1256 x+j_coord_offsetE,x+j_coord_offsetF,
1257 x+j_coord_offsetG,x+j_coord_offsetH,
1258 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1259 &jy2,&jz2,&jx3,&jy3,&jz3);
1261 /* Calculate displacement vector */
1262 dx00 = _mm256_sub_ps(ix0,jx0);
1263 dy00 = _mm256_sub_ps(iy0,jy0);
1264 dz00 = _mm256_sub_ps(iz0,jz0);
1265 dx11 = _mm256_sub_ps(ix1,jx1);
1266 dy11 = _mm256_sub_ps(iy1,jy1);
1267 dz11 = _mm256_sub_ps(iz1,jz1);
1268 dx12 = _mm256_sub_ps(ix1,jx2);
1269 dy12 = _mm256_sub_ps(iy1,jy2);
1270 dz12 = _mm256_sub_ps(iz1,jz2);
1271 dx13 = _mm256_sub_ps(ix1,jx3);
1272 dy13 = _mm256_sub_ps(iy1,jy3);
1273 dz13 = _mm256_sub_ps(iz1,jz3);
1274 dx21 = _mm256_sub_ps(ix2,jx1);
1275 dy21 = _mm256_sub_ps(iy2,jy1);
1276 dz21 = _mm256_sub_ps(iz2,jz1);
1277 dx22 = _mm256_sub_ps(ix2,jx2);
1278 dy22 = _mm256_sub_ps(iy2,jy2);
1279 dz22 = _mm256_sub_ps(iz2,jz2);
1280 dx23 = _mm256_sub_ps(ix2,jx3);
1281 dy23 = _mm256_sub_ps(iy2,jy3);
1282 dz23 = _mm256_sub_ps(iz2,jz3);
1283 dx31 = _mm256_sub_ps(ix3,jx1);
1284 dy31 = _mm256_sub_ps(iy3,jy1);
1285 dz31 = _mm256_sub_ps(iz3,jz1);
1286 dx32 = _mm256_sub_ps(ix3,jx2);
1287 dy32 = _mm256_sub_ps(iy3,jy2);
1288 dz32 = _mm256_sub_ps(iz3,jz2);
1289 dx33 = _mm256_sub_ps(ix3,jx3);
1290 dy33 = _mm256_sub_ps(iy3,jy3);
1291 dz33 = _mm256_sub_ps(iz3,jz3);
1293 /* Calculate squared distance and things based on it */
1294 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1295 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1296 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1297 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1298 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1299 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1300 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1301 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1302 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1303 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1305 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1306 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1307 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1308 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1309 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1310 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1311 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1312 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1313 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1315 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1316 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1317 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1318 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1319 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1320 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1321 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1322 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1323 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1324 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1326 fjx0 = _mm256_setzero_ps();
1327 fjy0 = _mm256_setzero_ps();
1328 fjz0 = _mm256_setzero_ps();
1329 fjx1 = _mm256_setzero_ps();
1330 fjy1 = _mm256_setzero_ps();
1331 fjz1 = _mm256_setzero_ps();
1332 fjx2 = _mm256_setzero_ps();
1333 fjy2 = _mm256_setzero_ps();
1334 fjz2 = _mm256_setzero_ps();
1335 fjx3 = _mm256_setzero_ps();
1336 fjy3 = _mm256_setzero_ps();
1337 fjz3 = _mm256_setzero_ps();
1339 /**************************
1340 * CALCULATE INTERACTIONS *
1341 **************************/
1343 /* LENNARD-JONES DISPERSION/REPULSION */
1345 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1346 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1350 /* Calculate temporary vectorial force */
1351 tx = _mm256_mul_ps(fscal,dx00);
1352 ty = _mm256_mul_ps(fscal,dy00);
1353 tz = _mm256_mul_ps(fscal,dz00);
1355 /* Update vectorial force */
1356 fix0 = _mm256_add_ps(fix0,tx);
1357 fiy0 = _mm256_add_ps(fiy0,ty);
1358 fiz0 = _mm256_add_ps(fiz0,tz);
1360 fjx0 = _mm256_add_ps(fjx0,tx);
1361 fjy0 = _mm256_add_ps(fjy0,ty);
1362 fjz0 = _mm256_add_ps(fjz0,tz);
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 /* COULOMB ELECTROSTATICS */
1369 velec = _mm256_mul_ps(qq11,rinv11);
1370 felec = _mm256_mul_ps(velec,rinvsq11);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm256_mul_ps(fscal,dx11);
1376 ty = _mm256_mul_ps(fscal,dy11);
1377 tz = _mm256_mul_ps(fscal,dz11);
1379 /* Update vectorial force */
1380 fix1 = _mm256_add_ps(fix1,tx);
1381 fiy1 = _mm256_add_ps(fiy1,ty);
1382 fiz1 = _mm256_add_ps(fiz1,tz);
1384 fjx1 = _mm256_add_ps(fjx1,tx);
1385 fjy1 = _mm256_add_ps(fjy1,ty);
1386 fjz1 = _mm256_add_ps(fjz1,tz);
1388 /**************************
1389 * CALCULATE INTERACTIONS *
1390 **************************/
1392 /* COULOMB ELECTROSTATICS */
1393 velec = _mm256_mul_ps(qq12,rinv12);
1394 felec = _mm256_mul_ps(velec,rinvsq12);
1398 /* Calculate temporary vectorial force */
1399 tx = _mm256_mul_ps(fscal,dx12);
1400 ty = _mm256_mul_ps(fscal,dy12);
1401 tz = _mm256_mul_ps(fscal,dz12);
1403 /* Update vectorial force */
1404 fix1 = _mm256_add_ps(fix1,tx);
1405 fiy1 = _mm256_add_ps(fiy1,ty);
1406 fiz1 = _mm256_add_ps(fiz1,tz);
1408 fjx2 = _mm256_add_ps(fjx2,tx);
1409 fjy2 = _mm256_add_ps(fjy2,ty);
1410 fjz2 = _mm256_add_ps(fjz2,tz);
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1416 /* COULOMB ELECTROSTATICS */
1417 velec = _mm256_mul_ps(qq13,rinv13);
1418 felec = _mm256_mul_ps(velec,rinvsq13);
1422 /* Calculate temporary vectorial force */
1423 tx = _mm256_mul_ps(fscal,dx13);
1424 ty = _mm256_mul_ps(fscal,dy13);
1425 tz = _mm256_mul_ps(fscal,dz13);
1427 /* Update vectorial force */
1428 fix1 = _mm256_add_ps(fix1,tx);
1429 fiy1 = _mm256_add_ps(fiy1,ty);
1430 fiz1 = _mm256_add_ps(fiz1,tz);
1432 fjx3 = _mm256_add_ps(fjx3,tx);
1433 fjy3 = _mm256_add_ps(fjy3,ty);
1434 fjz3 = _mm256_add_ps(fjz3,tz);
1436 /**************************
1437 * CALCULATE INTERACTIONS *
1438 **************************/
1440 /* COULOMB ELECTROSTATICS */
1441 velec = _mm256_mul_ps(qq21,rinv21);
1442 felec = _mm256_mul_ps(velec,rinvsq21);
1446 /* Calculate temporary vectorial force */
1447 tx = _mm256_mul_ps(fscal,dx21);
1448 ty = _mm256_mul_ps(fscal,dy21);
1449 tz = _mm256_mul_ps(fscal,dz21);
1451 /* Update vectorial force */
1452 fix2 = _mm256_add_ps(fix2,tx);
1453 fiy2 = _mm256_add_ps(fiy2,ty);
1454 fiz2 = _mm256_add_ps(fiz2,tz);
1456 fjx1 = _mm256_add_ps(fjx1,tx);
1457 fjy1 = _mm256_add_ps(fjy1,ty);
1458 fjz1 = _mm256_add_ps(fjz1,tz);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 /* COULOMB ELECTROSTATICS */
1465 velec = _mm256_mul_ps(qq22,rinv22);
1466 felec = _mm256_mul_ps(velec,rinvsq22);
1470 /* Calculate temporary vectorial force */
1471 tx = _mm256_mul_ps(fscal,dx22);
1472 ty = _mm256_mul_ps(fscal,dy22);
1473 tz = _mm256_mul_ps(fscal,dz22);
1475 /* Update vectorial force */
1476 fix2 = _mm256_add_ps(fix2,tx);
1477 fiy2 = _mm256_add_ps(fiy2,ty);
1478 fiz2 = _mm256_add_ps(fiz2,tz);
1480 fjx2 = _mm256_add_ps(fjx2,tx);
1481 fjy2 = _mm256_add_ps(fjy2,ty);
1482 fjz2 = _mm256_add_ps(fjz2,tz);
1484 /**************************
1485 * CALCULATE INTERACTIONS *
1486 **************************/
1488 /* COULOMB ELECTROSTATICS */
1489 velec = _mm256_mul_ps(qq23,rinv23);
1490 felec = _mm256_mul_ps(velec,rinvsq23);
1494 /* Calculate temporary vectorial force */
1495 tx = _mm256_mul_ps(fscal,dx23);
1496 ty = _mm256_mul_ps(fscal,dy23);
1497 tz = _mm256_mul_ps(fscal,dz23);
1499 /* Update vectorial force */
1500 fix2 = _mm256_add_ps(fix2,tx);
1501 fiy2 = _mm256_add_ps(fiy2,ty);
1502 fiz2 = _mm256_add_ps(fiz2,tz);
1504 fjx3 = _mm256_add_ps(fjx3,tx);
1505 fjy3 = _mm256_add_ps(fjy3,ty);
1506 fjz3 = _mm256_add_ps(fjz3,tz);
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1512 /* COULOMB ELECTROSTATICS */
1513 velec = _mm256_mul_ps(qq31,rinv31);
1514 felec = _mm256_mul_ps(velec,rinvsq31);
1518 /* Calculate temporary vectorial force */
1519 tx = _mm256_mul_ps(fscal,dx31);
1520 ty = _mm256_mul_ps(fscal,dy31);
1521 tz = _mm256_mul_ps(fscal,dz31);
1523 /* Update vectorial force */
1524 fix3 = _mm256_add_ps(fix3,tx);
1525 fiy3 = _mm256_add_ps(fiy3,ty);
1526 fiz3 = _mm256_add_ps(fiz3,tz);
1528 fjx1 = _mm256_add_ps(fjx1,tx);
1529 fjy1 = _mm256_add_ps(fjy1,ty);
1530 fjz1 = _mm256_add_ps(fjz1,tz);
1532 /**************************
1533 * CALCULATE INTERACTIONS *
1534 **************************/
1536 /* COULOMB ELECTROSTATICS */
1537 velec = _mm256_mul_ps(qq32,rinv32);
1538 felec = _mm256_mul_ps(velec,rinvsq32);
1542 /* Calculate temporary vectorial force */
1543 tx = _mm256_mul_ps(fscal,dx32);
1544 ty = _mm256_mul_ps(fscal,dy32);
1545 tz = _mm256_mul_ps(fscal,dz32);
1547 /* Update vectorial force */
1548 fix3 = _mm256_add_ps(fix3,tx);
1549 fiy3 = _mm256_add_ps(fiy3,ty);
1550 fiz3 = _mm256_add_ps(fiz3,tz);
1552 fjx2 = _mm256_add_ps(fjx2,tx);
1553 fjy2 = _mm256_add_ps(fjy2,ty);
1554 fjz2 = _mm256_add_ps(fjz2,tz);
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1560 /* COULOMB ELECTROSTATICS */
1561 velec = _mm256_mul_ps(qq33,rinv33);
1562 felec = _mm256_mul_ps(velec,rinvsq33);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm256_mul_ps(fscal,dx33);
1568 ty = _mm256_mul_ps(fscal,dy33);
1569 tz = _mm256_mul_ps(fscal,dz33);
1571 /* Update vectorial force */
1572 fix3 = _mm256_add_ps(fix3,tx);
1573 fiy3 = _mm256_add_ps(fiy3,ty);
1574 fiz3 = _mm256_add_ps(fiz3,tz);
1576 fjx3 = _mm256_add_ps(fjx3,tx);
1577 fjy3 = _mm256_add_ps(fjy3,ty);
1578 fjz3 = _mm256_add_ps(fjz3,tz);
1580 fjptrA = f+j_coord_offsetA;
1581 fjptrB = f+j_coord_offsetB;
1582 fjptrC = f+j_coord_offsetC;
1583 fjptrD = f+j_coord_offsetD;
1584 fjptrE = f+j_coord_offsetE;
1585 fjptrF = f+j_coord_offsetF;
1586 fjptrG = f+j_coord_offsetG;
1587 fjptrH = f+j_coord_offsetH;
1589 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1590 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1591 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1593 /* Inner loop uses 264 flops */
1596 if(jidx<j_index_end)
1599 /* Get j neighbor index, and coordinate index */
1600 jnrlistA = jjnr[jidx];
1601 jnrlistB = jjnr[jidx+1];
1602 jnrlistC = jjnr[jidx+2];
1603 jnrlistD = jjnr[jidx+3];
1604 jnrlistE = jjnr[jidx+4];
1605 jnrlistF = jjnr[jidx+5];
1606 jnrlistG = jjnr[jidx+6];
1607 jnrlistH = jjnr[jidx+7];
1608 /* Sign of each element will be negative for non-real atoms.
1609 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1610 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1612 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1613 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1615 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1616 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1617 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1618 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1619 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1620 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1621 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1622 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1623 j_coord_offsetA = DIM*jnrA;
1624 j_coord_offsetB = DIM*jnrB;
1625 j_coord_offsetC = DIM*jnrC;
1626 j_coord_offsetD = DIM*jnrD;
1627 j_coord_offsetE = DIM*jnrE;
1628 j_coord_offsetF = DIM*jnrF;
1629 j_coord_offsetG = DIM*jnrG;
1630 j_coord_offsetH = DIM*jnrH;
1632 /* load j atom coordinates */
1633 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1634 x+j_coord_offsetC,x+j_coord_offsetD,
1635 x+j_coord_offsetE,x+j_coord_offsetF,
1636 x+j_coord_offsetG,x+j_coord_offsetH,
1637 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1638 &jy2,&jz2,&jx3,&jy3,&jz3);
1640 /* Calculate displacement vector */
1641 dx00 = _mm256_sub_ps(ix0,jx0);
1642 dy00 = _mm256_sub_ps(iy0,jy0);
1643 dz00 = _mm256_sub_ps(iz0,jz0);
1644 dx11 = _mm256_sub_ps(ix1,jx1);
1645 dy11 = _mm256_sub_ps(iy1,jy1);
1646 dz11 = _mm256_sub_ps(iz1,jz1);
1647 dx12 = _mm256_sub_ps(ix1,jx2);
1648 dy12 = _mm256_sub_ps(iy1,jy2);
1649 dz12 = _mm256_sub_ps(iz1,jz2);
1650 dx13 = _mm256_sub_ps(ix1,jx3);
1651 dy13 = _mm256_sub_ps(iy1,jy3);
1652 dz13 = _mm256_sub_ps(iz1,jz3);
1653 dx21 = _mm256_sub_ps(ix2,jx1);
1654 dy21 = _mm256_sub_ps(iy2,jy1);
1655 dz21 = _mm256_sub_ps(iz2,jz1);
1656 dx22 = _mm256_sub_ps(ix2,jx2);
1657 dy22 = _mm256_sub_ps(iy2,jy2);
1658 dz22 = _mm256_sub_ps(iz2,jz2);
1659 dx23 = _mm256_sub_ps(ix2,jx3);
1660 dy23 = _mm256_sub_ps(iy2,jy3);
1661 dz23 = _mm256_sub_ps(iz2,jz3);
1662 dx31 = _mm256_sub_ps(ix3,jx1);
1663 dy31 = _mm256_sub_ps(iy3,jy1);
1664 dz31 = _mm256_sub_ps(iz3,jz1);
1665 dx32 = _mm256_sub_ps(ix3,jx2);
1666 dy32 = _mm256_sub_ps(iy3,jy2);
1667 dz32 = _mm256_sub_ps(iz3,jz2);
1668 dx33 = _mm256_sub_ps(ix3,jx3);
1669 dy33 = _mm256_sub_ps(iy3,jy3);
1670 dz33 = _mm256_sub_ps(iz3,jz3);
1672 /* Calculate squared distance and things based on it */
1673 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1674 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1675 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1676 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1677 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1678 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1679 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1680 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1681 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1682 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1684 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1685 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1686 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1687 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1688 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1689 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1690 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1691 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1692 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1694 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1695 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1696 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1697 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1698 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1699 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1700 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1701 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1702 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1703 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1705 fjx0 = _mm256_setzero_ps();
1706 fjy0 = _mm256_setzero_ps();
1707 fjz0 = _mm256_setzero_ps();
1708 fjx1 = _mm256_setzero_ps();
1709 fjy1 = _mm256_setzero_ps();
1710 fjz1 = _mm256_setzero_ps();
1711 fjx2 = _mm256_setzero_ps();
1712 fjy2 = _mm256_setzero_ps();
1713 fjz2 = _mm256_setzero_ps();
1714 fjx3 = _mm256_setzero_ps();
1715 fjy3 = _mm256_setzero_ps();
1716 fjz3 = _mm256_setzero_ps();
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 /* LENNARD-JONES DISPERSION/REPULSION */
1724 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1725 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1729 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1731 /* Calculate temporary vectorial force */
1732 tx = _mm256_mul_ps(fscal,dx00);
1733 ty = _mm256_mul_ps(fscal,dy00);
1734 tz = _mm256_mul_ps(fscal,dz00);
1736 /* Update vectorial force */
1737 fix0 = _mm256_add_ps(fix0,tx);
1738 fiy0 = _mm256_add_ps(fiy0,ty);
1739 fiz0 = _mm256_add_ps(fiz0,tz);
1741 fjx0 = _mm256_add_ps(fjx0,tx);
1742 fjy0 = _mm256_add_ps(fjy0,ty);
1743 fjz0 = _mm256_add_ps(fjz0,tz);
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1749 /* COULOMB ELECTROSTATICS */
1750 velec = _mm256_mul_ps(qq11,rinv11);
1751 felec = _mm256_mul_ps(velec,rinvsq11);
1755 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1757 /* Calculate temporary vectorial force */
1758 tx = _mm256_mul_ps(fscal,dx11);
1759 ty = _mm256_mul_ps(fscal,dy11);
1760 tz = _mm256_mul_ps(fscal,dz11);
1762 /* Update vectorial force */
1763 fix1 = _mm256_add_ps(fix1,tx);
1764 fiy1 = _mm256_add_ps(fiy1,ty);
1765 fiz1 = _mm256_add_ps(fiz1,tz);
1767 fjx1 = _mm256_add_ps(fjx1,tx);
1768 fjy1 = _mm256_add_ps(fjy1,ty);
1769 fjz1 = _mm256_add_ps(fjz1,tz);
1771 /**************************
1772 * CALCULATE INTERACTIONS *
1773 **************************/
1775 /* COULOMB ELECTROSTATICS */
1776 velec = _mm256_mul_ps(qq12,rinv12);
1777 felec = _mm256_mul_ps(velec,rinvsq12);
1781 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1783 /* Calculate temporary vectorial force */
1784 tx = _mm256_mul_ps(fscal,dx12);
1785 ty = _mm256_mul_ps(fscal,dy12);
1786 tz = _mm256_mul_ps(fscal,dz12);
1788 /* Update vectorial force */
1789 fix1 = _mm256_add_ps(fix1,tx);
1790 fiy1 = _mm256_add_ps(fiy1,ty);
1791 fiz1 = _mm256_add_ps(fiz1,tz);
1793 fjx2 = _mm256_add_ps(fjx2,tx);
1794 fjy2 = _mm256_add_ps(fjy2,ty);
1795 fjz2 = _mm256_add_ps(fjz2,tz);
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 /* COULOMB ELECTROSTATICS */
1802 velec = _mm256_mul_ps(qq13,rinv13);
1803 felec = _mm256_mul_ps(velec,rinvsq13);
1807 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1809 /* Calculate temporary vectorial force */
1810 tx = _mm256_mul_ps(fscal,dx13);
1811 ty = _mm256_mul_ps(fscal,dy13);
1812 tz = _mm256_mul_ps(fscal,dz13);
1814 /* Update vectorial force */
1815 fix1 = _mm256_add_ps(fix1,tx);
1816 fiy1 = _mm256_add_ps(fiy1,ty);
1817 fiz1 = _mm256_add_ps(fiz1,tz);
1819 fjx3 = _mm256_add_ps(fjx3,tx);
1820 fjy3 = _mm256_add_ps(fjy3,ty);
1821 fjz3 = _mm256_add_ps(fjz3,tz);
1823 /**************************
1824 * CALCULATE INTERACTIONS *
1825 **************************/
1827 /* COULOMB ELECTROSTATICS */
1828 velec = _mm256_mul_ps(qq21,rinv21);
1829 felec = _mm256_mul_ps(velec,rinvsq21);
1833 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1835 /* Calculate temporary vectorial force */
1836 tx = _mm256_mul_ps(fscal,dx21);
1837 ty = _mm256_mul_ps(fscal,dy21);
1838 tz = _mm256_mul_ps(fscal,dz21);
1840 /* Update vectorial force */
1841 fix2 = _mm256_add_ps(fix2,tx);
1842 fiy2 = _mm256_add_ps(fiy2,ty);
1843 fiz2 = _mm256_add_ps(fiz2,tz);
1845 fjx1 = _mm256_add_ps(fjx1,tx);
1846 fjy1 = _mm256_add_ps(fjy1,ty);
1847 fjz1 = _mm256_add_ps(fjz1,tz);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 /* COULOMB ELECTROSTATICS */
1854 velec = _mm256_mul_ps(qq22,rinv22);
1855 felec = _mm256_mul_ps(velec,rinvsq22);
1859 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1861 /* Calculate temporary vectorial force */
1862 tx = _mm256_mul_ps(fscal,dx22);
1863 ty = _mm256_mul_ps(fscal,dy22);
1864 tz = _mm256_mul_ps(fscal,dz22);
1866 /* Update vectorial force */
1867 fix2 = _mm256_add_ps(fix2,tx);
1868 fiy2 = _mm256_add_ps(fiy2,ty);
1869 fiz2 = _mm256_add_ps(fiz2,tz);
1871 fjx2 = _mm256_add_ps(fjx2,tx);
1872 fjy2 = _mm256_add_ps(fjy2,ty);
1873 fjz2 = _mm256_add_ps(fjz2,tz);
1875 /**************************
1876 * CALCULATE INTERACTIONS *
1877 **************************/
1879 /* COULOMB ELECTROSTATICS */
1880 velec = _mm256_mul_ps(qq23,rinv23);
1881 felec = _mm256_mul_ps(velec,rinvsq23);
1885 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1887 /* Calculate temporary vectorial force */
1888 tx = _mm256_mul_ps(fscal,dx23);
1889 ty = _mm256_mul_ps(fscal,dy23);
1890 tz = _mm256_mul_ps(fscal,dz23);
1892 /* Update vectorial force */
1893 fix2 = _mm256_add_ps(fix2,tx);
1894 fiy2 = _mm256_add_ps(fiy2,ty);
1895 fiz2 = _mm256_add_ps(fiz2,tz);
1897 fjx3 = _mm256_add_ps(fjx3,tx);
1898 fjy3 = _mm256_add_ps(fjy3,ty);
1899 fjz3 = _mm256_add_ps(fjz3,tz);
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1905 /* COULOMB ELECTROSTATICS */
1906 velec = _mm256_mul_ps(qq31,rinv31);
1907 felec = _mm256_mul_ps(velec,rinvsq31);
1911 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1913 /* Calculate temporary vectorial force */
1914 tx = _mm256_mul_ps(fscal,dx31);
1915 ty = _mm256_mul_ps(fscal,dy31);
1916 tz = _mm256_mul_ps(fscal,dz31);
1918 /* Update vectorial force */
1919 fix3 = _mm256_add_ps(fix3,tx);
1920 fiy3 = _mm256_add_ps(fiy3,ty);
1921 fiz3 = _mm256_add_ps(fiz3,tz);
1923 fjx1 = _mm256_add_ps(fjx1,tx);
1924 fjy1 = _mm256_add_ps(fjy1,ty);
1925 fjz1 = _mm256_add_ps(fjz1,tz);
1927 /**************************
1928 * CALCULATE INTERACTIONS *
1929 **************************/
1931 /* COULOMB ELECTROSTATICS */
1932 velec = _mm256_mul_ps(qq32,rinv32);
1933 felec = _mm256_mul_ps(velec,rinvsq32);
1937 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1939 /* Calculate temporary vectorial force */
1940 tx = _mm256_mul_ps(fscal,dx32);
1941 ty = _mm256_mul_ps(fscal,dy32);
1942 tz = _mm256_mul_ps(fscal,dz32);
1944 /* Update vectorial force */
1945 fix3 = _mm256_add_ps(fix3,tx);
1946 fiy3 = _mm256_add_ps(fiy3,ty);
1947 fiz3 = _mm256_add_ps(fiz3,tz);
1949 fjx2 = _mm256_add_ps(fjx2,tx);
1950 fjy2 = _mm256_add_ps(fjy2,ty);
1951 fjz2 = _mm256_add_ps(fjz2,tz);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 /* COULOMB ELECTROSTATICS */
1958 velec = _mm256_mul_ps(qq33,rinv33);
1959 felec = _mm256_mul_ps(velec,rinvsq33);
1963 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1965 /* Calculate temporary vectorial force */
1966 tx = _mm256_mul_ps(fscal,dx33);
1967 ty = _mm256_mul_ps(fscal,dy33);
1968 tz = _mm256_mul_ps(fscal,dz33);
1970 /* Update vectorial force */
1971 fix3 = _mm256_add_ps(fix3,tx);
1972 fiy3 = _mm256_add_ps(fiy3,ty);
1973 fiz3 = _mm256_add_ps(fiz3,tz);
1975 fjx3 = _mm256_add_ps(fjx3,tx);
1976 fjy3 = _mm256_add_ps(fjy3,ty);
1977 fjz3 = _mm256_add_ps(fjz3,tz);
1979 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1980 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1981 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1982 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1983 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1984 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1985 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1986 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1988 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1989 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1990 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1992 /* Inner loop uses 264 flops */
1995 /* End of innermost loop */
1997 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1998 f+i_coord_offset,fshift+i_shift_offset);
2000 /* Increment number of inner iterations */
2001 inneriter += j_index_end - j_index_start;
2003 /* Outer loop uses 24 flops */
2006 /* Increment number of outer iterations */
2009 /* Update outer/inner flops */
2011 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*264);