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_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
75 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
84 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
85 __m256 dummy_mask,cutoff_mask;
86 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
87 __m256 one = _mm256_set1_ps(1.0);
88 __m256 two = _mm256_set1_ps(2.0);
94 jindex = nlist->jindex;
96 shiftidx = nlist->shift;
98 shiftvec = fr->shift_vec[0];
99 fshift = fr->fshift[0];
100 facel = _mm256_set1_ps(fr->epsfac);
101 charge = mdatoms->chargeA;
102 krf = _mm256_set1_ps(fr->ic->k_rf);
103 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
104 crf = _mm256_set1_ps(fr->ic->c_rf);
105 nvdwtype = fr->ntype;
107 vdwtype = mdatoms->typeA;
109 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
110 rcutoff_scalar = fr->rcoulomb;
111 rcutoff = _mm256_set1_ps(rcutoff_scalar);
112 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
114 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
115 rvdw = _mm256_set1_ps(fr->rvdw);
117 /* Avoid stupid compiler warnings */
118 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
131 for(iidx=0;iidx<4*DIM;iidx++)
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
153 fix0 = _mm256_setzero_ps();
154 fiy0 = _mm256_setzero_ps();
155 fiz0 = _mm256_setzero_ps();
157 /* Load parameters for i particles */
158 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
159 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 velecsum = _mm256_setzero_ps();
163 vvdwsum = _mm256_setzero_ps();
165 /* Start inner kernel loop */
166 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
169 /* Get j neighbor index, and coordinate index */
178 j_coord_offsetA = DIM*jnrA;
179 j_coord_offsetB = DIM*jnrB;
180 j_coord_offsetC = DIM*jnrC;
181 j_coord_offsetD = DIM*jnrD;
182 j_coord_offsetE = DIM*jnrE;
183 j_coord_offsetF = DIM*jnrF;
184 j_coord_offsetG = DIM*jnrG;
185 j_coord_offsetH = DIM*jnrH;
187 /* load j atom coordinates */
188 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
190 x+j_coord_offsetE,x+j_coord_offsetF,
191 x+j_coord_offsetG,x+j_coord_offsetH,
194 /* Calculate displacement vector */
195 dx00 = _mm256_sub_ps(ix0,jx0);
196 dy00 = _mm256_sub_ps(iy0,jy0);
197 dz00 = _mm256_sub_ps(iz0,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
202 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
204 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
206 /* Load parameters for j particles */
207 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
208 charge+jnrC+0,charge+jnrD+0,
209 charge+jnrE+0,charge+jnrF+0,
210 charge+jnrG+0,charge+jnrH+0);
211 vdwjidx0A = 2*vdwtype[jnrA+0];
212 vdwjidx0B = 2*vdwtype[jnrB+0];
213 vdwjidx0C = 2*vdwtype[jnrC+0];
214 vdwjidx0D = 2*vdwtype[jnrD+0];
215 vdwjidx0E = 2*vdwtype[jnrE+0];
216 vdwjidx0F = 2*vdwtype[jnrF+0];
217 vdwjidx0G = 2*vdwtype[jnrG+0];
218 vdwjidx0H = 2*vdwtype[jnrH+0];
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 if (gmx_mm256_any_lt(rsq00,rcutoff2))
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm256_mul_ps(iq0,jq0);
229 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
230 vdwioffsetptr0+vdwjidx0B,
231 vdwioffsetptr0+vdwjidx0C,
232 vdwioffsetptr0+vdwjidx0D,
233 vdwioffsetptr0+vdwjidx0E,
234 vdwioffsetptr0+vdwjidx0F,
235 vdwioffsetptr0+vdwjidx0G,
236 vdwioffsetptr0+vdwjidx0H,
239 /* REACTION-FIELD ELECTROSTATICS */
240 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
241 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
247 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
248 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
249 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
250 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
252 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
254 /* Update potential sum for this i atom from the interaction with this j atom. */
255 velec = _mm256_and_ps(velec,cutoff_mask);
256 velecsum = _mm256_add_ps(velecsum,velec);
257 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
258 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
260 fscal = _mm256_add_ps(felec,fvdw);
262 fscal = _mm256_and_ps(fscal,cutoff_mask);
264 /* Calculate temporary vectorial force */
265 tx = _mm256_mul_ps(fscal,dx00);
266 ty = _mm256_mul_ps(fscal,dy00);
267 tz = _mm256_mul_ps(fscal,dz00);
269 /* Update vectorial force */
270 fix0 = _mm256_add_ps(fix0,tx);
271 fiy0 = _mm256_add_ps(fiy0,ty);
272 fiz0 = _mm256_add_ps(fiz0,tz);
274 fjptrA = f+j_coord_offsetA;
275 fjptrB = f+j_coord_offsetB;
276 fjptrC = f+j_coord_offsetC;
277 fjptrD = f+j_coord_offsetD;
278 fjptrE = f+j_coord_offsetE;
279 fjptrF = f+j_coord_offsetF;
280 fjptrG = f+j_coord_offsetG;
281 fjptrH = f+j_coord_offsetH;
282 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
286 /* Inner loop uses 54 flops */
292 /* Get j neighbor index, and coordinate index */
293 jnrlistA = jjnr[jidx];
294 jnrlistB = jjnr[jidx+1];
295 jnrlistC = jjnr[jidx+2];
296 jnrlistD = jjnr[jidx+3];
297 jnrlistE = jjnr[jidx+4];
298 jnrlistF = jjnr[jidx+5];
299 jnrlistG = jjnr[jidx+6];
300 jnrlistH = jjnr[jidx+7];
301 /* Sign of each element will be negative for non-real atoms.
302 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
303 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
305 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
306 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
308 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
309 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
310 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
311 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
312 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
313 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
314 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
315 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
316 j_coord_offsetA = DIM*jnrA;
317 j_coord_offsetB = DIM*jnrB;
318 j_coord_offsetC = DIM*jnrC;
319 j_coord_offsetD = DIM*jnrD;
320 j_coord_offsetE = DIM*jnrE;
321 j_coord_offsetF = DIM*jnrF;
322 j_coord_offsetG = DIM*jnrG;
323 j_coord_offsetH = DIM*jnrH;
325 /* load j atom coordinates */
326 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
327 x+j_coord_offsetC,x+j_coord_offsetD,
328 x+j_coord_offsetE,x+j_coord_offsetF,
329 x+j_coord_offsetG,x+j_coord_offsetH,
332 /* Calculate displacement vector */
333 dx00 = _mm256_sub_ps(ix0,jx0);
334 dy00 = _mm256_sub_ps(iy0,jy0);
335 dz00 = _mm256_sub_ps(iz0,jz0);
337 /* Calculate squared distance and things based on it */
338 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
340 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
342 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
344 /* Load parameters for j particles */
345 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
346 charge+jnrC+0,charge+jnrD+0,
347 charge+jnrE+0,charge+jnrF+0,
348 charge+jnrG+0,charge+jnrH+0);
349 vdwjidx0A = 2*vdwtype[jnrA+0];
350 vdwjidx0B = 2*vdwtype[jnrB+0];
351 vdwjidx0C = 2*vdwtype[jnrC+0];
352 vdwjidx0D = 2*vdwtype[jnrD+0];
353 vdwjidx0E = 2*vdwtype[jnrE+0];
354 vdwjidx0F = 2*vdwtype[jnrF+0];
355 vdwjidx0G = 2*vdwtype[jnrG+0];
356 vdwjidx0H = 2*vdwtype[jnrH+0];
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 if (gmx_mm256_any_lt(rsq00,rcutoff2))
365 /* Compute parameters for interactions between i and j atoms */
366 qq00 = _mm256_mul_ps(iq0,jq0);
367 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
368 vdwioffsetptr0+vdwjidx0B,
369 vdwioffsetptr0+vdwjidx0C,
370 vdwioffsetptr0+vdwjidx0D,
371 vdwioffsetptr0+vdwjidx0E,
372 vdwioffsetptr0+vdwjidx0F,
373 vdwioffsetptr0+vdwjidx0G,
374 vdwioffsetptr0+vdwjidx0H,
377 /* REACTION-FIELD ELECTROSTATICS */
378 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
379 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
381 /* LENNARD-JONES DISPERSION/REPULSION */
383 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
384 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
385 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
386 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
387 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
388 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
390 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velec = _mm256_and_ps(velec,cutoff_mask);
394 velec = _mm256_andnot_ps(dummy_mask,velec);
395 velecsum = _mm256_add_ps(velecsum,velec);
396 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
397 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
398 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
400 fscal = _mm256_add_ps(felec,fvdw);
402 fscal = _mm256_and_ps(fscal,cutoff_mask);
404 fscal = _mm256_andnot_ps(dummy_mask,fscal);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_ps(fscal,dx00);
408 ty = _mm256_mul_ps(fscal,dy00);
409 tz = _mm256_mul_ps(fscal,dz00);
411 /* Update vectorial force */
412 fix0 = _mm256_add_ps(fix0,tx);
413 fiy0 = _mm256_add_ps(fiy0,ty);
414 fiz0 = _mm256_add_ps(fiz0,tz);
416 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
417 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
418 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
419 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
420 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
421 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
422 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
423 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
424 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
428 /* Inner loop uses 54 flops */
431 /* End of innermost loop */
433 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
434 f+i_coord_offset,fshift+i_shift_offset);
437 /* Update potential energies */
438 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
439 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
441 /* Increment number of inner iterations */
442 inneriter += j_index_end - j_index_start;
444 /* Outer loop uses 9 flops */
447 /* Increment number of outer iterations */
450 /* Update outer/inner flops */
452 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
455 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_single
456 * Electrostatics interaction: ReactionField
457 * VdW interaction: LennardJones
458 * Geometry: Particle-Particle
459 * Calculate force/pot: Force
462 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_single
463 (t_nblist * gmx_restrict nlist,
464 rvec * gmx_restrict xx,
465 rvec * gmx_restrict ff,
466 t_forcerec * gmx_restrict fr,
467 t_mdatoms * gmx_restrict mdatoms,
468 nb_kernel_data_t * gmx_restrict kernel_data,
469 t_nrnb * gmx_restrict nrnb)
471 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
472 * just 0 for non-waters.
473 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
474 * jnr indices corresponding to data put in the four positions in the SIMD register.
476 int i_shift_offset,i_coord_offset,outeriter,inneriter;
477 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
478 int jnrA,jnrB,jnrC,jnrD;
479 int jnrE,jnrF,jnrG,jnrH;
480 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
481 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
482 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
483 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
484 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
486 real *shiftvec,*fshift,*x,*f;
487 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
489 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
490 real * vdwioffsetptr0;
491 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
492 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
493 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
494 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
495 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
498 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
501 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
502 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
503 __m256 dummy_mask,cutoff_mask;
504 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
505 __m256 one = _mm256_set1_ps(1.0);
506 __m256 two = _mm256_set1_ps(2.0);
512 jindex = nlist->jindex;
514 shiftidx = nlist->shift;
516 shiftvec = fr->shift_vec[0];
517 fshift = fr->fshift[0];
518 facel = _mm256_set1_ps(fr->epsfac);
519 charge = mdatoms->chargeA;
520 krf = _mm256_set1_ps(fr->ic->k_rf);
521 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
522 crf = _mm256_set1_ps(fr->ic->c_rf);
523 nvdwtype = fr->ntype;
525 vdwtype = mdatoms->typeA;
527 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
528 rcutoff_scalar = fr->rcoulomb;
529 rcutoff = _mm256_set1_ps(rcutoff_scalar);
530 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
532 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
533 rvdw = _mm256_set1_ps(fr->rvdw);
535 /* Avoid stupid compiler warnings */
536 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
549 for(iidx=0;iidx<4*DIM;iidx++)
554 /* Start outer loop over neighborlists */
555 for(iidx=0; iidx<nri; iidx++)
557 /* Load shift vector for this list */
558 i_shift_offset = DIM*shiftidx[iidx];
560 /* Load limits for loop over neighbors */
561 j_index_start = jindex[iidx];
562 j_index_end = jindex[iidx+1];
564 /* Get outer coordinate index */
566 i_coord_offset = DIM*inr;
568 /* Load i particle coords and add shift vector */
569 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
571 fix0 = _mm256_setzero_ps();
572 fiy0 = _mm256_setzero_ps();
573 fiz0 = _mm256_setzero_ps();
575 /* Load parameters for i particles */
576 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
577 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
579 /* Start inner kernel loop */
580 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
583 /* Get j neighbor index, and coordinate index */
592 j_coord_offsetA = DIM*jnrA;
593 j_coord_offsetB = DIM*jnrB;
594 j_coord_offsetC = DIM*jnrC;
595 j_coord_offsetD = DIM*jnrD;
596 j_coord_offsetE = DIM*jnrE;
597 j_coord_offsetF = DIM*jnrF;
598 j_coord_offsetG = DIM*jnrG;
599 j_coord_offsetH = DIM*jnrH;
601 /* load j atom coordinates */
602 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
603 x+j_coord_offsetC,x+j_coord_offsetD,
604 x+j_coord_offsetE,x+j_coord_offsetF,
605 x+j_coord_offsetG,x+j_coord_offsetH,
608 /* Calculate displacement vector */
609 dx00 = _mm256_sub_ps(ix0,jx0);
610 dy00 = _mm256_sub_ps(iy0,jy0);
611 dz00 = _mm256_sub_ps(iz0,jz0);
613 /* Calculate squared distance and things based on it */
614 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
616 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
618 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
620 /* Load parameters for j particles */
621 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
622 charge+jnrC+0,charge+jnrD+0,
623 charge+jnrE+0,charge+jnrF+0,
624 charge+jnrG+0,charge+jnrH+0);
625 vdwjidx0A = 2*vdwtype[jnrA+0];
626 vdwjidx0B = 2*vdwtype[jnrB+0];
627 vdwjidx0C = 2*vdwtype[jnrC+0];
628 vdwjidx0D = 2*vdwtype[jnrD+0];
629 vdwjidx0E = 2*vdwtype[jnrE+0];
630 vdwjidx0F = 2*vdwtype[jnrF+0];
631 vdwjidx0G = 2*vdwtype[jnrG+0];
632 vdwjidx0H = 2*vdwtype[jnrH+0];
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 if (gmx_mm256_any_lt(rsq00,rcutoff2))
641 /* Compute parameters for interactions between i and j atoms */
642 qq00 = _mm256_mul_ps(iq0,jq0);
643 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
644 vdwioffsetptr0+vdwjidx0B,
645 vdwioffsetptr0+vdwjidx0C,
646 vdwioffsetptr0+vdwjidx0D,
647 vdwioffsetptr0+vdwjidx0E,
648 vdwioffsetptr0+vdwjidx0F,
649 vdwioffsetptr0+vdwjidx0G,
650 vdwioffsetptr0+vdwjidx0H,
653 /* REACTION-FIELD ELECTROSTATICS */
654 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
656 /* LENNARD-JONES DISPERSION/REPULSION */
658 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
659 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
661 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
663 fscal = _mm256_add_ps(felec,fvdw);
665 fscal = _mm256_and_ps(fscal,cutoff_mask);
667 /* Calculate temporary vectorial force */
668 tx = _mm256_mul_ps(fscal,dx00);
669 ty = _mm256_mul_ps(fscal,dy00);
670 tz = _mm256_mul_ps(fscal,dz00);
672 /* Update vectorial force */
673 fix0 = _mm256_add_ps(fix0,tx);
674 fiy0 = _mm256_add_ps(fiy0,ty);
675 fiz0 = _mm256_add_ps(fiz0,tz);
677 fjptrA = f+j_coord_offsetA;
678 fjptrB = f+j_coord_offsetB;
679 fjptrC = f+j_coord_offsetC;
680 fjptrD = f+j_coord_offsetD;
681 fjptrE = f+j_coord_offsetE;
682 fjptrF = f+j_coord_offsetF;
683 fjptrG = f+j_coord_offsetG;
684 fjptrH = f+j_coord_offsetH;
685 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
689 /* Inner loop uses 37 flops */
695 /* Get j neighbor index, and coordinate index */
696 jnrlistA = jjnr[jidx];
697 jnrlistB = jjnr[jidx+1];
698 jnrlistC = jjnr[jidx+2];
699 jnrlistD = jjnr[jidx+3];
700 jnrlistE = jjnr[jidx+4];
701 jnrlistF = jjnr[jidx+5];
702 jnrlistG = jjnr[jidx+6];
703 jnrlistH = jjnr[jidx+7];
704 /* Sign of each element will be negative for non-real atoms.
705 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
706 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
708 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
709 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
711 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
712 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
713 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
714 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
715 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
716 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
717 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
718 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
719 j_coord_offsetA = DIM*jnrA;
720 j_coord_offsetB = DIM*jnrB;
721 j_coord_offsetC = DIM*jnrC;
722 j_coord_offsetD = DIM*jnrD;
723 j_coord_offsetE = DIM*jnrE;
724 j_coord_offsetF = DIM*jnrF;
725 j_coord_offsetG = DIM*jnrG;
726 j_coord_offsetH = DIM*jnrH;
728 /* load j atom coordinates */
729 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
730 x+j_coord_offsetC,x+j_coord_offsetD,
731 x+j_coord_offsetE,x+j_coord_offsetF,
732 x+j_coord_offsetG,x+j_coord_offsetH,
735 /* Calculate displacement vector */
736 dx00 = _mm256_sub_ps(ix0,jx0);
737 dy00 = _mm256_sub_ps(iy0,jy0);
738 dz00 = _mm256_sub_ps(iz0,jz0);
740 /* Calculate squared distance and things based on it */
741 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
743 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
745 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
747 /* Load parameters for j particles */
748 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
749 charge+jnrC+0,charge+jnrD+0,
750 charge+jnrE+0,charge+jnrF+0,
751 charge+jnrG+0,charge+jnrH+0);
752 vdwjidx0A = 2*vdwtype[jnrA+0];
753 vdwjidx0B = 2*vdwtype[jnrB+0];
754 vdwjidx0C = 2*vdwtype[jnrC+0];
755 vdwjidx0D = 2*vdwtype[jnrD+0];
756 vdwjidx0E = 2*vdwtype[jnrE+0];
757 vdwjidx0F = 2*vdwtype[jnrF+0];
758 vdwjidx0G = 2*vdwtype[jnrG+0];
759 vdwjidx0H = 2*vdwtype[jnrH+0];
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 if (gmx_mm256_any_lt(rsq00,rcutoff2))
768 /* Compute parameters for interactions between i and j atoms */
769 qq00 = _mm256_mul_ps(iq0,jq0);
770 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
771 vdwioffsetptr0+vdwjidx0B,
772 vdwioffsetptr0+vdwjidx0C,
773 vdwioffsetptr0+vdwjidx0D,
774 vdwioffsetptr0+vdwjidx0E,
775 vdwioffsetptr0+vdwjidx0F,
776 vdwioffsetptr0+vdwjidx0G,
777 vdwioffsetptr0+vdwjidx0H,
780 /* REACTION-FIELD ELECTROSTATICS */
781 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
783 /* LENNARD-JONES DISPERSION/REPULSION */
785 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
786 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
788 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
790 fscal = _mm256_add_ps(felec,fvdw);
792 fscal = _mm256_and_ps(fscal,cutoff_mask);
794 fscal = _mm256_andnot_ps(dummy_mask,fscal);
796 /* Calculate temporary vectorial force */
797 tx = _mm256_mul_ps(fscal,dx00);
798 ty = _mm256_mul_ps(fscal,dy00);
799 tz = _mm256_mul_ps(fscal,dz00);
801 /* Update vectorial force */
802 fix0 = _mm256_add_ps(fix0,tx);
803 fiy0 = _mm256_add_ps(fiy0,ty);
804 fiz0 = _mm256_add_ps(fiz0,tz);
806 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
807 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
808 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
809 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
810 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
811 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
812 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
813 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
814 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
818 /* Inner loop uses 37 flops */
821 /* End of innermost loop */
823 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
824 f+i_coord_offset,fshift+i_shift_offset);
826 /* Increment number of inner iterations */
827 inneriter += j_index_end - j_index_start;
829 /* Outer loop uses 7 flops */
832 /* Increment number of outer iterations */
835 /* Update outer/inner flops */
837 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);