2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_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_ElecRF_VdwLJ_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 /* Avoid stupid compiler warnings */
110 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
123 for(iidx=0;iidx<4*DIM;iidx++)
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _mm256_setzero_ps();
146 fiy0 = _mm256_setzero_ps();
147 fiz0 = _mm256_setzero_ps();
149 /* Load parameters for i particles */
150 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
151 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
153 /* Reset potential sums */
154 velecsum = _mm256_setzero_ps();
155 vvdwsum = _mm256_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
161 /* Get j neighbor index, and coordinate index */
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
172 j_coord_offsetC = DIM*jnrC;
173 j_coord_offsetD = DIM*jnrD;
174 j_coord_offsetE = DIM*jnrE;
175 j_coord_offsetF = DIM*jnrF;
176 j_coord_offsetG = DIM*jnrG;
177 j_coord_offsetH = DIM*jnrH;
179 /* load j atom coordinates */
180 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
181 x+j_coord_offsetC,x+j_coord_offsetD,
182 x+j_coord_offsetE,x+j_coord_offsetF,
183 x+j_coord_offsetG,x+j_coord_offsetH,
186 /* Calculate displacement vector */
187 dx00 = _mm256_sub_ps(ix0,jx0);
188 dy00 = _mm256_sub_ps(iy0,jy0);
189 dz00 = _mm256_sub_ps(iz0,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
194 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
196 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0,
201 charge+jnrE+0,charge+jnrF+0,
202 charge+jnrG+0,charge+jnrH+0);
203 vdwjidx0A = 2*vdwtype[jnrA+0];
204 vdwjidx0B = 2*vdwtype[jnrB+0];
205 vdwjidx0C = 2*vdwtype[jnrC+0];
206 vdwjidx0D = 2*vdwtype[jnrD+0];
207 vdwjidx0E = 2*vdwtype[jnrE+0];
208 vdwjidx0F = 2*vdwtype[jnrF+0];
209 vdwjidx0G = 2*vdwtype[jnrG+0];
210 vdwjidx0H = 2*vdwtype[jnrH+0];
212 /**************************
213 * CALCULATE INTERACTIONS *
214 **************************/
216 /* Compute parameters for interactions between i and j atoms */
217 qq00 = _mm256_mul_ps(iq0,jq0);
218 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
219 vdwioffsetptr0+vdwjidx0B,
220 vdwioffsetptr0+vdwjidx0C,
221 vdwioffsetptr0+vdwjidx0D,
222 vdwioffsetptr0+vdwjidx0E,
223 vdwioffsetptr0+vdwjidx0F,
224 vdwioffsetptr0+vdwjidx0G,
225 vdwioffsetptr0+vdwjidx0H,
228 /* REACTION-FIELD ELECTROSTATICS */
229 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
230 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
232 /* LENNARD-JONES DISPERSION/REPULSION */
234 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
235 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
236 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
237 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
238 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
240 /* Update potential sum for this i atom from the interaction with this j atom. */
241 velecsum = _mm256_add_ps(velecsum,velec);
242 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
244 fscal = _mm256_add_ps(felec,fvdw);
246 /* Calculate temporary vectorial force */
247 tx = _mm256_mul_ps(fscal,dx00);
248 ty = _mm256_mul_ps(fscal,dy00);
249 tz = _mm256_mul_ps(fscal,dz00);
251 /* Update vectorial force */
252 fix0 = _mm256_add_ps(fix0,tx);
253 fiy0 = _mm256_add_ps(fiy0,ty);
254 fiz0 = _mm256_add_ps(fiz0,tz);
256 fjptrA = f+j_coord_offsetA;
257 fjptrB = f+j_coord_offsetB;
258 fjptrC = f+j_coord_offsetC;
259 fjptrD = f+j_coord_offsetD;
260 fjptrE = f+j_coord_offsetE;
261 fjptrF = f+j_coord_offsetF;
262 fjptrG = f+j_coord_offsetG;
263 fjptrH = f+j_coord_offsetH;
264 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
266 /* Inner loop uses 44 flops */
272 /* Get j neighbor index, and coordinate index */
273 jnrlistA = jjnr[jidx];
274 jnrlistB = jjnr[jidx+1];
275 jnrlistC = jjnr[jidx+2];
276 jnrlistD = jjnr[jidx+3];
277 jnrlistE = jjnr[jidx+4];
278 jnrlistF = jjnr[jidx+5];
279 jnrlistG = jjnr[jidx+6];
280 jnrlistH = jjnr[jidx+7];
281 /* Sign of each element will be negative for non-real atoms.
282 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
283 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
285 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
286 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
288 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
289 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
290 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
291 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
292 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
293 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
294 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
295 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
296 j_coord_offsetA = DIM*jnrA;
297 j_coord_offsetB = DIM*jnrB;
298 j_coord_offsetC = DIM*jnrC;
299 j_coord_offsetD = DIM*jnrD;
300 j_coord_offsetE = DIM*jnrE;
301 j_coord_offsetF = DIM*jnrF;
302 j_coord_offsetG = DIM*jnrG;
303 j_coord_offsetH = DIM*jnrH;
305 /* load j atom coordinates */
306 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
307 x+j_coord_offsetC,x+j_coord_offsetD,
308 x+j_coord_offsetE,x+j_coord_offsetF,
309 x+j_coord_offsetG,x+j_coord_offsetH,
312 /* Calculate displacement vector */
313 dx00 = _mm256_sub_ps(ix0,jx0);
314 dy00 = _mm256_sub_ps(iy0,jy0);
315 dz00 = _mm256_sub_ps(iz0,jz0);
317 /* Calculate squared distance and things based on it */
318 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
320 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
322 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
324 /* Load parameters for j particles */
325 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
326 charge+jnrC+0,charge+jnrD+0,
327 charge+jnrE+0,charge+jnrF+0,
328 charge+jnrG+0,charge+jnrH+0);
329 vdwjidx0A = 2*vdwtype[jnrA+0];
330 vdwjidx0B = 2*vdwtype[jnrB+0];
331 vdwjidx0C = 2*vdwtype[jnrC+0];
332 vdwjidx0D = 2*vdwtype[jnrD+0];
333 vdwjidx0E = 2*vdwtype[jnrE+0];
334 vdwjidx0F = 2*vdwtype[jnrF+0];
335 vdwjidx0G = 2*vdwtype[jnrG+0];
336 vdwjidx0H = 2*vdwtype[jnrH+0];
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 /* Compute parameters for interactions between i and j atoms */
343 qq00 = _mm256_mul_ps(iq0,jq0);
344 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
345 vdwioffsetptr0+vdwjidx0B,
346 vdwioffsetptr0+vdwjidx0C,
347 vdwioffsetptr0+vdwjidx0D,
348 vdwioffsetptr0+vdwjidx0E,
349 vdwioffsetptr0+vdwjidx0F,
350 vdwioffsetptr0+vdwjidx0G,
351 vdwioffsetptr0+vdwjidx0H,
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
356 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
358 /* LENNARD-JONES DISPERSION/REPULSION */
360 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
361 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
362 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
363 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
364 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velec = _mm256_andnot_ps(dummy_mask,velec);
368 velecsum = _mm256_add_ps(velecsum,velec);
369 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
370 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
372 fscal = _mm256_add_ps(felec,fvdw);
374 fscal = _mm256_andnot_ps(dummy_mask,fscal);
376 /* Calculate temporary vectorial force */
377 tx = _mm256_mul_ps(fscal,dx00);
378 ty = _mm256_mul_ps(fscal,dy00);
379 tz = _mm256_mul_ps(fscal,dz00);
381 /* Update vectorial force */
382 fix0 = _mm256_add_ps(fix0,tx);
383 fiy0 = _mm256_add_ps(fiy0,ty);
384 fiz0 = _mm256_add_ps(fiz0,tz);
386 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
387 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
388 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
389 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
390 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
391 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
392 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
393 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
394 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
396 /* Inner loop uses 44 flops */
399 /* End of innermost loop */
401 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
402 f+i_coord_offset,fshift+i_shift_offset);
405 /* Update potential energies */
406 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
407 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
409 /* Increment number of inner iterations */
410 inneriter += j_index_end - j_index_start;
412 /* Outer loop uses 9 flops */
415 /* Increment number of outer iterations */
418 /* Update outer/inner flops */
420 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
423 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_single
424 * Electrostatics interaction: ReactionField
425 * VdW interaction: LennardJones
426 * Geometry: Particle-Particle
427 * Calculate force/pot: Force
430 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_single
431 (t_nblist * gmx_restrict nlist,
432 rvec * gmx_restrict xx,
433 rvec * gmx_restrict ff,
434 t_forcerec * gmx_restrict fr,
435 t_mdatoms * gmx_restrict mdatoms,
436 nb_kernel_data_t * gmx_restrict kernel_data,
437 t_nrnb * gmx_restrict nrnb)
439 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
440 * just 0 for non-waters.
441 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
442 * jnr indices corresponding to data put in the four positions in the SIMD register.
444 int i_shift_offset,i_coord_offset,outeriter,inneriter;
445 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
446 int jnrA,jnrB,jnrC,jnrD;
447 int jnrE,jnrF,jnrG,jnrH;
448 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
449 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
450 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
451 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
452 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
454 real *shiftvec,*fshift,*x,*f;
455 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
457 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
458 real * vdwioffsetptr0;
459 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
460 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
461 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
462 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
463 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
466 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
469 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
470 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
471 __m256 dummy_mask,cutoff_mask;
472 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
473 __m256 one = _mm256_set1_ps(1.0);
474 __m256 two = _mm256_set1_ps(2.0);
480 jindex = nlist->jindex;
482 shiftidx = nlist->shift;
484 shiftvec = fr->shift_vec[0];
485 fshift = fr->fshift[0];
486 facel = _mm256_set1_ps(fr->epsfac);
487 charge = mdatoms->chargeA;
488 krf = _mm256_set1_ps(fr->ic->k_rf);
489 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
490 crf = _mm256_set1_ps(fr->ic->c_rf);
491 nvdwtype = fr->ntype;
493 vdwtype = mdatoms->typeA;
495 /* Avoid stupid compiler warnings */
496 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
509 for(iidx=0;iidx<4*DIM;iidx++)
514 /* Start outer loop over neighborlists */
515 for(iidx=0; iidx<nri; iidx++)
517 /* Load shift vector for this list */
518 i_shift_offset = DIM*shiftidx[iidx];
520 /* Load limits for loop over neighbors */
521 j_index_start = jindex[iidx];
522 j_index_end = jindex[iidx+1];
524 /* Get outer coordinate index */
526 i_coord_offset = DIM*inr;
528 /* Load i particle coords and add shift vector */
529 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
531 fix0 = _mm256_setzero_ps();
532 fiy0 = _mm256_setzero_ps();
533 fiz0 = _mm256_setzero_ps();
535 /* Load parameters for i particles */
536 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
537 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
539 /* Start inner kernel loop */
540 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
543 /* Get j neighbor index, and coordinate index */
552 j_coord_offsetA = DIM*jnrA;
553 j_coord_offsetB = DIM*jnrB;
554 j_coord_offsetC = DIM*jnrC;
555 j_coord_offsetD = DIM*jnrD;
556 j_coord_offsetE = DIM*jnrE;
557 j_coord_offsetF = DIM*jnrF;
558 j_coord_offsetG = DIM*jnrG;
559 j_coord_offsetH = DIM*jnrH;
561 /* load j atom coordinates */
562 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
563 x+j_coord_offsetC,x+j_coord_offsetD,
564 x+j_coord_offsetE,x+j_coord_offsetF,
565 x+j_coord_offsetG,x+j_coord_offsetH,
568 /* Calculate displacement vector */
569 dx00 = _mm256_sub_ps(ix0,jx0);
570 dy00 = _mm256_sub_ps(iy0,jy0);
571 dz00 = _mm256_sub_ps(iz0,jz0);
573 /* Calculate squared distance and things based on it */
574 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
576 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
578 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
580 /* Load parameters for j particles */
581 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
582 charge+jnrC+0,charge+jnrD+0,
583 charge+jnrE+0,charge+jnrF+0,
584 charge+jnrG+0,charge+jnrH+0);
585 vdwjidx0A = 2*vdwtype[jnrA+0];
586 vdwjidx0B = 2*vdwtype[jnrB+0];
587 vdwjidx0C = 2*vdwtype[jnrC+0];
588 vdwjidx0D = 2*vdwtype[jnrD+0];
589 vdwjidx0E = 2*vdwtype[jnrE+0];
590 vdwjidx0F = 2*vdwtype[jnrF+0];
591 vdwjidx0G = 2*vdwtype[jnrG+0];
592 vdwjidx0H = 2*vdwtype[jnrH+0];
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 /* Compute parameters for interactions between i and j atoms */
599 qq00 = _mm256_mul_ps(iq0,jq0);
600 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
601 vdwioffsetptr0+vdwjidx0B,
602 vdwioffsetptr0+vdwjidx0C,
603 vdwioffsetptr0+vdwjidx0D,
604 vdwioffsetptr0+vdwjidx0E,
605 vdwioffsetptr0+vdwjidx0F,
606 vdwioffsetptr0+vdwjidx0G,
607 vdwioffsetptr0+vdwjidx0H,
610 /* REACTION-FIELD ELECTROSTATICS */
611 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
613 /* LENNARD-JONES DISPERSION/REPULSION */
615 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
616 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
618 fscal = _mm256_add_ps(felec,fvdw);
620 /* Calculate temporary vectorial force */
621 tx = _mm256_mul_ps(fscal,dx00);
622 ty = _mm256_mul_ps(fscal,dy00);
623 tz = _mm256_mul_ps(fscal,dz00);
625 /* Update vectorial force */
626 fix0 = _mm256_add_ps(fix0,tx);
627 fiy0 = _mm256_add_ps(fiy0,ty);
628 fiz0 = _mm256_add_ps(fiz0,tz);
630 fjptrA = f+j_coord_offsetA;
631 fjptrB = f+j_coord_offsetB;
632 fjptrC = f+j_coord_offsetC;
633 fjptrD = f+j_coord_offsetD;
634 fjptrE = f+j_coord_offsetE;
635 fjptrF = f+j_coord_offsetF;
636 fjptrG = f+j_coord_offsetG;
637 fjptrH = f+j_coord_offsetH;
638 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
640 /* Inner loop uses 34 flops */
646 /* Get j neighbor index, and coordinate index */
647 jnrlistA = jjnr[jidx];
648 jnrlistB = jjnr[jidx+1];
649 jnrlistC = jjnr[jidx+2];
650 jnrlistD = jjnr[jidx+3];
651 jnrlistE = jjnr[jidx+4];
652 jnrlistF = jjnr[jidx+5];
653 jnrlistG = jjnr[jidx+6];
654 jnrlistH = jjnr[jidx+7];
655 /* Sign of each element will be negative for non-real atoms.
656 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
657 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
659 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
660 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
662 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
663 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
664 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
665 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
666 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
667 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
668 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
669 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
670 j_coord_offsetA = DIM*jnrA;
671 j_coord_offsetB = DIM*jnrB;
672 j_coord_offsetC = DIM*jnrC;
673 j_coord_offsetD = DIM*jnrD;
674 j_coord_offsetE = DIM*jnrE;
675 j_coord_offsetF = DIM*jnrF;
676 j_coord_offsetG = DIM*jnrG;
677 j_coord_offsetH = DIM*jnrH;
679 /* load j atom coordinates */
680 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
681 x+j_coord_offsetC,x+j_coord_offsetD,
682 x+j_coord_offsetE,x+j_coord_offsetF,
683 x+j_coord_offsetG,x+j_coord_offsetH,
686 /* Calculate displacement vector */
687 dx00 = _mm256_sub_ps(ix0,jx0);
688 dy00 = _mm256_sub_ps(iy0,jy0);
689 dz00 = _mm256_sub_ps(iz0,jz0);
691 /* Calculate squared distance and things based on it */
692 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
694 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
696 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
698 /* Load parameters for j particles */
699 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
700 charge+jnrC+0,charge+jnrD+0,
701 charge+jnrE+0,charge+jnrF+0,
702 charge+jnrG+0,charge+jnrH+0);
703 vdwjidx0A = 2*vdwtype[jnrA+0];
704 vdwjidx0B = 2*vdwtype[jnrB+0];
705 vdwjidx0C = 2*vdwtype[jnrC+0];
706 vdwjidx0D = 2*vdwtype[jnrD+0];
707 vdwjidx0E = 2*vdwtype[jnrE+0];
708 vdwjidx0F = 2*vdwtype[jnrF+0];
709 vdwjidx0G = 2*vdwtype[jnrG+0];
710 vdwjidx0H = 2*vdwtype[jnrH+0];
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 /* Compute parameters for interactions between i and j atoms */
717 qq00 = _mm256_mul_ps(iq0,jq0);
718 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
719 vdwioffsetptr0+vdwjidx0B,
720 vdwioffsetptr0+vdwjidx0C,
721 vdwioffsetptr0+vdwjidx0D,
722 vdwioffsetptr0+vdwjidx0E,
723 vdwioffsetptr0+vdwjidx0F,
724 vdwioffsetptr0+vdwjidx0G,
725 vdwioffsetptr0+vdwjidx0H,
728 /* REACTION-FIELD ELECTROSTATICS */
729 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
731 /* LENNARD-JONES DISPERSION/REPULSION */
733 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
734 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
736 fscal = _mm256_add_ps(felec,fvdw);
738 fscal = _mm256_andnot_ps(dummy_mask,fscal);
740 /* Calculate temporary vectorial force */
741 tx = _mm256_mul_ps(fscal,dx00);
742 ty = _mm256_mul_ps(fscal,dy00);
743 tz = _mm256_mul_ps(fscal,dz00);
745 /* Update vectorial force */
746 fix0 = _mm256_add_ps(fix0,tx);
747 fiy0 = _mm256_add_ps(fiy0,ty);
748 fiz0 = _mm256_add_ps(fiz0,tz);
750 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
751 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
752 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
753 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
754 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
755 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
756 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
757 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
758 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
760 /* Inner loop uses 34 flops */
763 /* End of innermost loop */
765 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
766 f+i_coord_offset,fshift+i_shift_offset);
768 /* Increment number of inner iterations */
769 inneriter += j_index_end - j_index_start;
771 /* Outer loop uses 7 flops */
774 /* Increment number of outer iterations */
777 /* Update outer/inner flops */
779 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);