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_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
104 vdwtype = mdatoms->typeA;
106 /* Avoid stupid compiler warnings */
107 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
120 for(iidx=0;iidx<4*DIM;iidx++)
125 /* Start outer loop over neighborlists */
126 for(iidx=0; iidx<nri; iidx++)
128 /* Load shift vector for this list */
129 i_shift_offset = DIM*shiftidx[iidx];
131 /* Load limits for loop over neighbors */
132 j_index_start = jindex[iidx];
133 j_index_end = jindex[iidx+1];
135 /* Get outer coordinate index */
137 i_coord_offset = DIM*inr;
139 /* Load i particle coords and add shift vector */
140 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142 fix0 = _mm256_setzero_ps();
143 fiy0 = _mm256_setzero_ps();
144 fiz0 = _mm256_setzero_ps();
146 /* Load parameters for i particles */
147 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
148 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
151 velecsum = _mm256_setzero_ps();
152 vvdwsum = _mm256_setzero_ps();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
158 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
169 j_coord_offsetC = DIM*jnrC;
170 j_coord_offsetD = DIM*jnrD;
171 j_coord_offsetE = DIM*jnrE;
172 j_coord_offsetF = DIM*jnrF;
173 j_coord_offsetG = DIM*jnrG;
174 j_coord_offsetH = DIM*jnrH;
176 /* load j atom coordinates */
177 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
178 x+j_coord_offsetC,x+j_coord_offsetD,
179 x+j_coord_offsetE,x+j_coord_offsetF,
180 x+j_coord_offsetG,x+j_coord_offsetH,
183 /* Calculate displacement vector */
184 dx00 = _mm256_sub_ps(ix0,jx0);
185 dy00 = _mm256_sub_ps(iy0,jy0);
186 dz00 = _mm256_sub_ps(iz0,jz0);
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
191 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
193 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
195 /* Load parameters for j particles */
196 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
197 charge+jnrC+0,charge+jnrD+0,
198 charge+jnrE+0,charge+jnrF+0,
199 charge+jnrG+0,charge+jnrH+0);
200 vdwjidx0A = 2*vdwtype[jnrA+0];
201 vdwjidx0B = 2*vdwtype[jnrB+0];
202 vdwjidx0C = 2*vdwtype[jnrC+0];
203 vdwjidx0D = 2*vdwtype[jnrD+0];
204 vdwjidx0E = 2*vdwtype[jnrE+0];
205 vdwjidx0F = 2*vdwtype[jnrF+0];
206 vdwjidx0G = 2*vdwtype[jnrG+0];
207 vdwjidx0H = 2*vdwtype[jnrH+0];
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 /* Compute parameters for interactions between i and j atoms */
214 qq00 = _mm256_mul_ps(iq0,jq0);
215 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
216 vdwioffsetptr0+vdwjidx0B,
217 vdwioffsetptr0+vdwjidx0C,
218 vdwioffsetptr0+vdwjidx0D,
219 vdwioffsetptr0+vdwjidx0E,
220 vdwioffsetptr0+vdwjidx0F,
221 vdwioffsetptr0+vdwjidx0G,
222 vdwioffsetptr0+vdwjidx0H,
225 /* COULOMB ELECTROSTATICS */
226 velec = _mm256_mul_ps(qq00,rinv00);
227 felec = _mm256_mul_ps(velec,rinvsq00);
229 /* LENNARD-JONES DISPERSION/REPULSION */
231 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
232 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
233 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
234 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
235 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
237 /* Update potential sum for this i atom from the interaction with this j atom. */
238 velecsum = _mm256_add_ps(velecsum,velec);
239 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
241 fscal = _mm256_add_ps(felec,fvdw);
243 /* Calculate temporary vectorial force */
244 tx = _mm256_mul_ps(fscal,dx00);
245 ty = _mm256_mul_ps(fscal,dy00);
246 tz = _mm256_mul_ps(fscal,dz00);
248 /* Update vectorial force */
249 fix0 = _mm256_add_ps(fix0,tx);
250 fiy0 = _mm256_add_ps(fiy0,ty);
251 fiz0 = _mm256_add_ps(fiz0,tz);
253 fjptrA = f+j_coord_offsetA;
254 fjptrB = f+j_coord_offsetB;
255 fjptrC = f+j_coord_offsetC;
256 fjptrD = f+j_coord_offsetD;
257 fjptrE = f+j_coord_offsetE;
258 fjptrF = f+j_coord_offsetF;
259 fjptrG = f+j_coord_offsetG;
260 fjptrH = f+j_coord_offsetH;
261 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
263 /* Inner loop uses 39 flops */
269 /* Get j neighbor index, and coordinate index */
270 jnrlistA = jjnr[jidx];
271 jnrlistB = jjnr[jidx+1];
272 jnrlistC = jjnr[jidx+2];
273 jnrlistD = jjnr[jidx+3];
274 jnrlistE = jjnr[jidx+4];
275 jnrlistF = jjnr[jidx+5];
276 jnrlistG = jjnr[jidx+6];
277 jnrlistH = jjnr[jidx+7];
278 /* Sign of each element will be negative for non-real atoms.
279 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
280 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
282 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
283 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
289 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
290 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
291 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
292 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
293 j_coord_offsetA = DIM*jnrA;
294 j_coord_offsetB = DIM*jnrB;
295 j_coord_offsetC = DIM*jnrC;
296 j_coord_offsetD = DIM*jnrD;
297 j_coord_offsetE = DIM*jnrE;
298 j_coord_offsetF = DIM*jnrF;
299 j_coord_offsetG = DIM*jnrG;
300 j_coord_offsetH = DIM*jnrH;
302 /* load j atom coordinates */
303 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
304 x+j_coord_offsetC,x+j_coord_offsetD,
305 x+j_coord_offsetE,x+j_coord_offsetF,
306 x+j_coord_offsetG,x+j_coord_offsetH,
309 /* Calculate displacement vector */
310 dx00 = _mm256_sub_ps(ix0,jx0);
311 dy00 = _mm256_sub_ps(iy0,jy0);
312 dz00 = _mm256_sub_ps(iz0,jz0);
314 /* Calculate squared distance and things based on it */
315 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
317 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
319 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
321 /* Load parameters for j particles */
322 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
323 charge+jnrC+0,charge+jnrD+0,
324 charge+jnrE+0,charge+jnrF+0,
325 charge+jnrG+0,charge+jnrH+0);
326 vdwjidx0A = 2*vdwtype[jnrA+0];
327 vdwjidx0B = 2*vdwtype[jnrB+0];
328 vdwjidx0C = 2*vdwtype[jnrC+0];
329 vdwjidx0D = 2*vdwtype[jnrD+0];
330 vdwjidx0E = 2*vdwtype[jnrE+0];
331 vdwjidx0F = 2*vdwtype[jnrF+0];
332 vdwjidx0G = 2*vdwtype[jnrG+0];
333 vdwjidx0H = 2*vdwtype[jnrH+0];
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 /* Compute parameters for interactions between i and j atoms */
340 qq00 = _mm256_mul_ps(iq0,jq0);
341 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
342 vdwioffsetptr0+vdwjidx0B,
343 vdwioffsetptr0+vdwjidx0C,
344 vdwioffsetptr0+vdwjidx0D,
345 vdwioffsetptr0+vdwjidx0E,
346 vdwioffsetptr0+vdwjidx0F,
347 vdwioffsetptr0+vdwjidx0G,
348 vdwioffsetptr0+vdwjidx0H,
351 /* COULOMB ELECTROSTATICS */
352 velec = _mm256_mul_ps(qq00,rinv00);
353 felec = _mm256_mul_ps(velec,rinvsq00);
355 /* LENNARD-JONES DISPERSION/REPULSION */
357 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
358 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
359 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
360 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
361 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm256_andnot_ps(dummy_mask,velec);
365 velecsum = _mm256_add_ps(velecsum,velec);
366 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
367 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
369 fscal = _mm256_add_ps(felec,fvdw);
371 fscal = _mm256_andnot_ps(dummy_mask,fscal);
373 /* Calculate temporary vectorial force */
374 tx = _mm256_mul_ps(fscal,dx00);
375 ty = _mm256_mul_ps(fscal,dy00);
376 tz = _mm256_mul_ps(fscal,dz00);
378 /* Update vectorial force */
379 fix0 = _mm256_add_ps(fix0,tx);
380 fiy0 = _mm256_add_ps(fiy0,ty);
381 fiz0 = _mm256_add_ps(fiz0,tz);
383 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
384 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
385 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
386 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
387 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
388 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
389 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
390 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
391 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
393 /* Inner loop uses 39 flops */
396 /* End of innermost loop */
398 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
399 f+i_coord_offset,fshift+i_shift_offset);
402 /* Update potential energies */
403 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
404 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
406 /* Increment number of inner iterations */
407 inneriter += j_index_end - j_index_start;
409 /* Outer loop uses 9 flops */
412 /* Increment number of outer iterations */
415 /* Update outer/inner flops */
417 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
420 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
421 * Electrostatics interaction: Coulomb
422 * VdW interaction: LennardJones
423 * Geometry: Particle-Particle
424 * Calculate force/pot: Force
427 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
428 (t_nblist * gmx_restrict nlist,
429 rvec * gmx_restrict xx,
430 rvec * gmx_restrict ff,
431 t_forcerec * gmx_restrict fr,
432 t_mdatoms * gmx_restrict mdatoms,
433 nb_kernel_data_t * gmx_restrict kernel_data,
434 t_nrnb * gmx_restrict nrnb)
436 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
437 * just 0 for non-waters.
438 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
439 * jnr indices corresponding to data put in the four positions in the SIMD register.
441 int i_shift_offset,i_coord_offset,outeriter,inneriter;
442 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
443 int jnrA,jnrB,jnrC,jnrD;
444 int jnrE,jnrF,jnrG,jnrH;
445 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
446 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
447 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
448 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
449 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
451 real *shiftvec,*fshift,*x,*f;
452 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
454 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
455 real * vdwioffsetptr0;
456 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
457 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
458 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
459 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
460 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
463 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
466 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
467 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
468 __m256 dummy_mask,cutoff_mask;
469 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
470 __m256 one = _mm256_set1_ps(1.0);
471 __m256 two = _mm256_set1_ps(2.0);
477 jindex = nlist->jindex;
479 shiftidx = nlist->shift;
481 shiftvec = fr->shift_vec[0];
482 fshift = fr->fshift[0];
483 facel = _mm256_set1_ps(fr->epsfac);
484 charge = mdatoms->chargeA;
485 nvdwtype = fr->ntype;
487 vdwtype = mdatoms->typeA;
489 /* Avoid stupid compiler warnings */
490 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
503 for(iidx=0;iidx<4*DIM;iidx++)
508 /* Start outer loop over neighborlists */
509 for(iidx=0; iidx<nri; iidx++)
511 /* Load shift vector for this list */
512 i_shift_offset = DIM*shiftidx[iidx];
514 /* Load limits for loop over neighbors */
515 j_index_start = jindex[iidx];
516 j_index_end = jindex[iidx+1];
518 /* Get outer coordinate index */
520 i_coord_offset = DIM*inr;
522 /* Load i particle coords and add shift vector */
523 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
525 fix0 = _mm256_setzero_ps();
526 fiy0 = _mm256_setzero_ps();
527 fiz0 = _mm256_setzero_ps();
529 /* Load parameters for i particles */
530 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
531 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
533 /* Start inner kernel loop */
534 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
537 /* Get j neighbor index, and coordinate index */
546 j_coord_offsetA = DIM*jnrA;
547 j_coord_offsetB = DIM*jnrB;
548 j_coord_offsetC = DIM*jnrC;
549 j_coord_offsetD = DIM*jnrD;
550 j_coord_offsetE = DIM*jnrE;
551 j_coord_offsetF = DIM*jnrF;
552 j_coord_offsetG = DIM*jnrG;
553 j_coord_offsetH = DIM*jnrH;
555 /* load j atom coordinates */
556 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
557 x+j_coord_offsetC,x+j_coord_offsetD,
558 x+j_coord_offsetE,x+j_coord_offsetF,
559 x+j_coord_offsetG,x+j_coord_offsetH,
562 /* Calculate displacement vector */
563 dx00 = _mm256_sub_ps(ix0,jx0);
564 dy00 = _mm256_sub_ps(iy0,jy0);
565 dz00 = _mm256_sub_ps(iz0,jz0);
567 /* Calculate squared distance and things based on it */
568 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
570 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
572 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
574 /* Load parameters for j particles */
575 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
576 charge+jnrC+0,charge+jnrD+0,
577 charge+jnrE+0,charge+jnrF+0,
578 charge+jnrG+0,charge+jnrH+0);
579 vdwjidx0A = 2*vdwtype[jnrA+0];
580 vdwjidx0B = 2*vdwtype[jnrB+0];
581 vdwjidx0C = 2*vdwtype[jnrC+0];
582 vdwjidx0D = 2*vdwtype[jnrD+0];
583 vdwjidx0E = 2*vdwtype[jnrE+0];
584 vdwjidx0F = 2*vdwtype[jnrF+0];
585 vdwjidx0G = 2*vdwtype[jnrG+0];
586 vdwjidx0H = 2*vdwtype[jnrH+0];
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 /* Compute parameters for interactions between i and j atoms */
593 qq00 = _mm256_mul_ps(iq0,jq0);
594 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
595 vdwioffsetptr0+vdwjidx0B,
596 vdwioffsetptr0+vdwjidx0C,
597 vdwioffsetptr0+vdwjidx0D,
598 vdwioffsetptr0+vdwjidx0E,
599 vdwioffsetptr0+vdwjidx0F,
600 vdwioffsetptr0+vdwjidx0G,
601 vdwioffsetptr0+vdwjidx0H,
604 /* COULOMB ELECTROSTATICS */
605 velec = _mm256_mul_ps(qq00,rinv00);
606 felec = _mm256_mul_ps(velec,rinvsq00);
608 /* LENNARD-JONES DISPERSION/REPULSION */
610 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
611 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
613 fscal = _mm256_add_ps(felec,fvdw);
615 /* Calculate temporary vectorial force */
616 tx = _mm256_mul_ps(fscal,dx00);
617 ty = _mm256_mul_ps(fscal,dy00);
618 tz = _mm256_mul_ps(fscal,dz00);
620 /* Update vectorial force */
621 fix0 = _mm256_add_ps(fix0,tx);
622 fiy0 = _mm256_add_ps(fiy0,ty);
623 fiz0 = _mm256_add_ps(fiz0,tz);
625 fjptrA = f+j_coord_offsetA;
626 fjptrB = f+j_coord_offsetB;
627 fjptrC = f+j_coord_offsetC;
628 fjptrD = f+j_coord_offsetD;
629 fjptrE = f+j_coord_offsetE;
630 fjptrF = f+j_coord_offsetF;
631 fjptrG = f+j_coord_offsetG;
632 fjptrH = f+j_coord_offsetH;
633 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
635 /* Inner loop uses 33 flops */
641 /* Get j neighbor index, and coordinate index */
642 jnrlistA = jjnr[jidx];
643 jnrlistB = jjnr[jidx+1];
644 jnrlistC = jjnr[jidx+2];
645 jnrlistD = jjnr[jidx+3];
646 jnrlistE = jjnr[jidx+4];
647 jnrlistF = jjnr[jidx+5];
648 jnrlistG = jjnr[jidx+6];
649 jnrlistH = jjnr[jidx+7];
650 /* Sign of each element will be negative for non-real atoms.
651 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
652 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
654 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
655 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
657 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
658 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
659 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
660 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
661 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
662 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
663 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
664 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
665 j_coord_offsetA = DIM*jnrA;
666 j_coord_offsetB = DIM*jnrB;
667 j_coord_offsetC = DIM*jnrC;
668 j_coord_offsetD = DIM*jnrD;
669 j_coord_offsetE = DIM*jnrE;
670 j_coord_offsetF = DIM*jnrF;
671 j_coord_offsetG = DIM*jnrG;
672 j_coord_offsetH = DIM*jnrH;
674 /* load j atom coordinates */
675 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
676 x+j_coord_offsetC,x+j_coord_offsetD,
677 x+j_coord_offsetE,x+j_coord_offsetF,
678 x+j_coord_offsetG,x+j_coord_offsetH,
681 /* Calculate displacement vector */
682 dx00 = _mm256_sub_ps(ix0,jx0);
683 dy00 = _mm256_sub_ps(iy0,jy0);
684 dz00 = _mm256_sub_ps(iz0,jz0);
686 /* Calculate squared distance and things based on it */
687 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
689 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
691 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
693 /* Load parameters for j particles */
694 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
695 charge+jnrC+0,charge+jnrD+0,
696 charge+jnrE+0,charge+jnrF+0,
697 charge+jnrG+0,charge+jnrH+0);
698 vdwjidx0A = 2*vdwtype[jnrA+0];
699 vdwjidx0B = 2*vdwtype[jnrB+0];
700 vdwjidx0C = 2*vdwtype[jnrC+0];
701 vdwjidx0D = 2*vdwtype[jnrD+0];
702 vdwjidx0E = 2*vdwtype[jnrE+0];
703 vdwjidx0F = 2*vdwtype[jnrF+0];
704 vdwjidx0G = 2*vdwtype[jnrG+0];
705 vdwjidx0H = 2*vdwtype[jnrH+0];
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 /* Compute parameters for interactions between i and j atoms */
712 qq00 = _mm256_mul_ps(iq0,jq0);
713 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
714 vdwioffsetptr0+vdwjidx0B,
715 vdwioffsetptr0+vdwjidx0C,
716 vdwioffsetptr0+vdwjidx0D,
717 vdwioffsetptr0+vdwjidx0E,
718 vdwioffsetptr0+vdwjidx0F,
719 vdwioffsetptr0+vdwjidx0G,
720 vdwioffsetptr0+vdwjidx0H,
723 /* COULOMB ELECTROSTATICS */
724 velec = _mm256_mul_ps(qq00,rinv00);
725 felec = _mm256_mul_ps(velec,rinvsq00);
727 /* LENNARD-JONES DISPERSION/REPULSION */
729 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
730 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
732 fscal = _mm256_add_ps(felec,fvdw);
734 fscal = _mm256_andnot_ps(dummy_mask,fscal);
736 /* Calculate temporary vectorial force */
737 tx = _mm256_mul_ps(fscal,dx00);
738 ty = _mm256_mul_ps(fscal,dy00);
739 tz = _mm256_mul_ps(fscal,dz00);
741 /* Update vectorial force */
742 fix0 = _mm256_add_ps(fix0,tx);
743 fiy0 = _mm256_add_ps(fiy0,ty);
744 fiz0 = _mm256_add_ps(fiz0,tz);
746 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
747 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
748 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
749 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
750 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
751 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
752 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
753 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
754 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
756 /* Inner loop uses 33 flops */
759 /* End of innermost loop */
761 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
762 f+i_coord_offset,fshift+i_shift_offset);
764 /* Increment number of inner iterations */
765 inneriter += j_index_end - j_index_start;
767 /* Outer loop uses 7 flops */
770 /* Increment number of outer iterations */
773 /* Update outer/inner flops */
775 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);