2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
98 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm256_set1_ps(fr->ic->k_rf);
117 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
118 crf = _mm256_set1_ps(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
124 rcutoff_scalar = fr->rcoulomb;
125 rcutoff = _mm256_set1_ps(rcutoff_scalar);
126 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
128 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
129 rvdw = _mm256_set1_ps(fr->rvdw);
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
145 for(iidx=0;iidx<4*DIM;iidx++)
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
167 fix0 = _mm256_setzero_ps();
168 fiy0 = _mm256_setzero_ps();
169 fiz0 = _mm256_setzero_ps();
171 /* Load parameters for i particles */
172 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
173 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
175 /* Reset potential sums */
176 velecsum = _mm256_setzero_ps();
177 vvdwsum = _mm256_setzero_ps();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
183 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
196 j_coord_offsetE = DIM*jnrE;
197 j_coord_offsetF = DIM*jnrF;
198 j_coord_offsetG = DIM*jnrG;
199 j_coord_offsetH = DIM*jnrH;
201 /* load j atom coordinates */
202 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
203 x+j_coord_offsetC,x+j_coord_offsetD,
204 x+j_coord_offsetE,x+j_coord_offsetF,
205 x+j_coord_offsetG,x+j_coord_offsetH,
208 /* Calculate displacement vector */
209 dx00 = _mm256_sub_ps(ix0,jx0);
210 dy00 = _mm256_sub_ps(iy0,jy0);
211 dz00 = _mm256_sub_ps(iz0,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
216 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
218 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
222 charge+jnrC+0,charge+jnrD+0,
223 charge+jnrE+0,charge+jnrF+0,
224 charge+jnrG+0,charge+jnrH+0);
225 vdwjidx0A = 2*vdwtype[jnrA+0];
226 vdwjidx0B = 2*vdwtype[jnrB+0];
227 vdwjidx0C = 2*vdwtype[jnrC+0];
228 vdwjidx0D = 2*vdwtype[jnrD+0];
229 vdwjidx0E = 2*vdwtype[jnrE+0];
230 vdwjidx0F = 2*vdwtype[jnrF+0];
231 vdwjidx0G = 2*vdwtype[jnrG+0];
232 vdwjidx0H = 2*vdwtype[jnrH+0];
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 if (gmx_mm256_any_lt(rsq00,rcutoff2))
241 /* Compute parameters for interactions between i and j atoms */
242 qq00 = _mm256_mul_ps(iq0,jq0);
243 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
244 vdwioffsetptr0+vdwjidx0B,
245 vdwioffsetptr0+vdwjidx0C,
246 vdwioffsetptr0+vdwjidx0D,
247 vdwioffsetptr0+vdwjidx0E,
248 vdwioffsetptr0+vdwjidx0F,
249 vdwioffsetptr0+vdwjidx0G,
250 vdwioffsetptr0+vdwjidx0H,
253 /* REACTION-FIELD ELECTROSTATICS */
254 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
255 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
257 /* LENNARD-JONES DISPERSION/REPULSION */
259 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
260 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
261 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
262 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) ,
263 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
264 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
266 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 velec = _mm256_and_ps(velec,cutoff_mask);
270 velecsum = _mm256_add_ps(velecsum,velec);
271 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
272 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
274 fscal = _mm256_add_ps(felec,fvdw);
276 fscal = _mm256_and_ps(fscal,cutoff_mask);
278 /* Calculate temporary vectorial force */
279 tx = _mm256_mul_ps(fscal,dx00);
280 ty = _mm256_mul_ps(fscal,dy00);
281 tz = _mm256_mul_ps(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm256_add_ps(fix0,tx);
285 fiy0 = _mm256_add_ps(fiy0,ty);
286 fiz0 = _mm256_add_ps(fiz0,tz);
288 fjptrA = f+j_coord_offsetA;
289 fjptrB = f+j_coord_offsetB;
290 fjptrC = f+j_coord_offsetC;
291 fjptrD = f+j_coord_offsetD;
292 fjptrE = f+j_coord_offsetE;
293 fjptrF = f+j_coord_offsetF;
294 fjptrG = f+j_coord_offsetG;
295 fjptrH = f+j_coord_offsetH;
296 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
300 /* Inner loop uses 54 flops */
306 /* Get j neighbor index, and coordinate index */
307 jnrlistA = jjnr[jidx];
308 jnrlistB = jjnr[jidx+1];
309 jnrlistC = jjnr[jidx+2];
310 jnrlistD = jjnr[jidx+3];
311 jnrlistE = jjnr[jidx+4];
312 jnrlistF = jjnr[jidx+5];
313 jnrlistG = jjnr[jidx+6];
314 jnrlistH = jjnr[jidx+7];
315 /* Sign of each element will be negative for non-real atoms.
316 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
317 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
319 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
320 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
322 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
323 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
324 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
325 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
326 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
327 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
328 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
329 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
330 j_coord_offsetA = DIM*jnrA;
331 j_coord_offsetB = DIM*jnrB;
332 j_coord_offsetC = DIM*jnrC;
333 j_coord_offsetD = DIM*jnrD;
334 j_coord_offsetE = DIM*jnrE;
335 j_coord_offsetF = DIM*jnrF;
336 j_coord_offsetG = DIM*jnrG;
337 j_coord_offsetH = DIM*jnrH;
339 /* load j atom coordinates */
340 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
341 x+j_coord_offsetC,x+j_coord_offsetD,
342 x+j_coord_offsetE,x+j_coord_offsetF,
343 x+j_coord_offsetG,x+j_coord_offsetH,
346 /* Calculate displacement vector */
347 dx00 = _mm256_sub_ps(ix0,jx0);
348 dy00 = _mm256_sub_ps(iy0,jy0);
349 dz00 = _mm256_sub_ps(iz0,jz0);
351 /* Calculate squared distance and things based on it */
352 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
354 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
356 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
358 /* Load parameters for j particles */
359 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
360 charge+jnrC+0,charge+jnrD+0,
361 charge+jnrE+0,charge+jnrF+0,
362 charge+jnrG+0,charge+jnrH+0);
363 vdwjidx0A = 2*vdwtype[jnrA+0];
364 vdwjidx0B = 2*vdwtype[jnrB+0];
365 vdwjidx0C = 2*vdwtype[jnrC+0];
366 vdwjidx0D = 2*vdwtype[jnrD+0];
367 vdwjidx0E = 2*vdwtype[jnrE+0];
368 vdwjidx0F = 2*vdwtype[jnrF+0];
369 vdwjidx0G = 2*vdwtype[jnrG+0];
370 vdwjidx0H = 2*vdwtype[jnrH+0];
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 if (gmx_mm256_any_lt(rsq00,rcutoff2))
379 /* Compute parameters for interactions between i and j atoms */
380 qq00 = _mm256_mul_ps(iq0,jq0);
381 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
382 vdwioffsetptr0+vdwjidx0B,
383 vdwioffsetptr0+vdwjidx0C,
384 vdwioffsetptr0+vdwjidx0D,
385 vdwioffsetptr0+vdwjidx0E,
386 vdwioffsetptr0+vdwjidx0F,
387 vdwioffsetptr0+vdwjidx0G,
388 vdwioffsetptr0+vdwjidx0H,
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
393 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
395 /* LENNARD-JONES DISPERSION/REPULSION */
397 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
398 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
399 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
400 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) ,
401 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
402 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
404 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm256_and_ps(velec,cutoff_mask);
408 velec = _mm256_andnot_ps(dummy_mask,velec);
409 velecsum = _mm256_add_ps(velecsum,velec);
410 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
411 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
412 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
414 fscal = _mm256_add_ps(felec,fvdw);
416 fscal = _mm256_and_ps(fscal,cutoff_mask);
418 fscal = _mm256_andnot_ps(dummy_mask,fscal);
420 /* Calculate temporary vectorial force */
421 tx = _mm256_mul_ps(fscal,dx00);
422 ty = _mm256_mul_ps(fscal,dy00);
423 tz = _mm256_mul_ps(fscal,dz00);
425 /* Update vectorial force */
426 fix0 = _mm256_add_ps(fix0,tx);
427 fiy0 = _mm256_add_ps(fiy0,ty);
428 fiz0 = _mm256_add_ps(fiz0,tz);
430 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
431 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
432 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
433 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
434 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
435 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
436 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
437 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
438 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
442 /* Inner loop uses 54 flops */
445 /* End of innermost loop */
447 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
448 f+i_coord_offset,fshift+i_shift_offset);
451 /* Update potential energies */
452 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
453 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
455 /* Increment number of inner iterations */
456 inneriter += j_index_end - j_index_start;
458 /* Outer loop uses 9 flops */
461 /* Increment number of outer iterations */
464 /* Update outer/inner flops */
466 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
469 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_single
470 * Electrostatics interaction: ReactionField
471 * VdW interaction: LennardJones
472 * Geometry: Particle-Particle
473 * Calculate force/pot: Force
476 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_single
477 (t_nblist * gmx_restrict nlist,
478 rvec * gmx_restrict xx,
479 rvec * gmx_restrict ff,
480 t_forcerec * gmx_restrict fr,
481 t_mdatoms * gmx_restrict mdatoms,
482 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
483 t_nrnb * gmx_restrict nrnb)
485 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
486 * just 0 for non-waters.
487 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
488 * jnr indices corresponding to data put in the four positions in the SIMD register.
490 int i_shift_offset,i_coord_offset,outeriter,inneriter;
491 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
492 int jnrA,jnrB,jnrC,jnrD;
493 int jnrE,jnrF,jnrG,jnrH;
494 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
495 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
496 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
497 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
498 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
500 real *shiftvec,*fshift,*x,*f;
501 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
503 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
504 real * vdwioffsetptr0;
505 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
506 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
507 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
508 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
509 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
512 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
515 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
516 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
517 __m256 dummy_mask,cutoff_mask;
518 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
519 __m256 one = _mm256_set1_ps(1.0);
520 __m256 two = _mm256_set1_ps(2.0);
526 jindex = nlist->jindex;
528 shiftidx = nlist->shift;
530 shiftvec = fr->shift_vec[0];
531 fshift = fr->fshift[0];
532 facel = _mm256_set1_ps(fr->epsfac);
533 charge = mdatoms->chargeA;
534 krf = _mm256_set1_ps(fr->ic->k_rf);
535 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
536 crf = _mm256_set1_ps(fr->ic->c_rf);
537 nvdwtype = fr->ntype;
539 vdwtype = mdatoms->typeA;
541 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
542 rcutoff_scalar = fr->rcoulomb;
543 rcutoff = _mm256_set1_ps(rcutoff_scalar);
544 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
546 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
547 rvdw = _mm256_set1_ps(fr->rvdw);
549 /* Avoid stupid compiler warnings */
550 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
563 for(iidx=0;iidx<4*DIM;iidx++)
568 /* Start outer loop over neighborlists */
569 for(iidx=0; iidx<nri; iidx++)
571 /* Load shift vector for this list */
572 i_shift_offset = DIM*shiftidx[iidx];
574 /* Load limits for loop over neighbors */
575 j_index_start = jindex[iidx];
576 j_index_end = jindex[iidx+1];
578 /* Get outer coordinate index */
580 i_coord_offset = DIM*inr;
582 /* Load i particle coords and add shift vector */
583 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
585 fix0 = _mm256_setzero_ps();
586 fiy0 = _mm256_setzero_ps();
587 fiz0 = _mm256_setzero_ps();
589 /* Load parameters for i particles */
590 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
591 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
593 /* Start inner kernel loop */
594 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
597 /* Get j neighbor index, and coordinate index */
606 j_coord_offsetA = DIM*jnrA;
607 j_coord_offsetB = DIM*jnrB;
608 j_coord_offsetC = DIM*jnrC;
609 j_coord_offsetD = DIM*jnrD;
610 j_coord_offsetE = DIM*jnrE;
611 j_coord_offsetF = DIM*jnrF;
612 j_coord_offsetG = DIM*jnrG;
613 j_coord_offsetH = DIM*jnrH;
615 /* load j atom coordinates */
616 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
617 x+j_coord_offsetC,x+j_coord_offsetD,
618 x+j_coord_offsetE,x+j_coord_offsetF,
619 x+j_coord_offsetG,x+j_coord_offsetH,
622 /* Calculate displacement vector */
623 dx00 = _mm256_sub_ps(ix0,jx0);
624 dy00 = _mm256_sub_ps(iy0,jy0);
625 dz00 = _mm256_sub_ps(iz0,jz0);
627 /* Calculate squared distance and things based on it */
628 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
630 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
632 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
634 /* Load parameters for j particles */
635 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
636 charge+jnrC+0,charge+jnrD+0,
637 charge+jnrE+0,charge+jnrF+0,
638 charge+jnrG+0,charge+jnrH+0);
639 vdwjidx0A = 2*vdwtype[jnrA+0];
640 vdwjidx0B = 2*vdwtype[jnrB+0];
641 vdwjidx0C = 2*vdwtype[jnrC+0];
642 vdwjidx0D = 2*vdwtype[jnrD+0];
643 vdwjidx0E = 2*vdwtype[jnrE+0];
644 vdwjidx0F = 2*vdwtype[jnrF+0];
645 vdwjidx0G = 2*vdwtype[jnrG+0];
646 vdwjidx0H = 2*vdwtype[jnrH+0];
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm256_any_lt(rsq00,rcutoff2))
655 /* Compute parameters for interactions between i and j atoms */
656 qq00 = _mm256_mul_ps(iq0,jq0);
657 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
658 vdwioffsetptr0+vdwjidx0B,
659 vdwioffsetptr0+vdwjidx0C,
660 vdwioffsetptr0+vdwjidx0D,
661 vdwioffsetptr0+vdwjidx0E,
662 vdwioffsetptr0+vdwjidx0F,
663 vdwioffsetptr0+vdwjidx0G,
664 vdwioffsetptr0+vdwjidx0H,
667 /* REACTION-FIELD ELECTROSTATICS */
668 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
670 /* LENNARD-JONES DISPERSION/REPULSION */
672 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
673 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
675 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
677 fscal = _mm256_add_ps(felec,fvdw);
679 fscal = _mm256_and_ps(fscal,cutoff_mask);
681 /* Calculate temporary vectorial force */
682 tx = _mm256_mul_ps(fscal,dx00);
683 ty = _mm256_mul_ps(fscal,dy00);
684 tz = _mm256_mul_ps(fscal,dz00);
686 /* Update vectorial force */
687 fix0 = _mm256_add_ps(fix0,tx);
688 fiy0 = _mm256_add_ps(fiy0,ty);
689 fiz0 = _mm256_add_ps(fiz0,tz);
691 fjptrA = f+j_coord_offsetA;
692 fjptrB = f+j_coord_offsetB;
693 fjptrC = f+j_coord_offsetC;
694 fjptrD = f+j_coord_offsetD;
695 fjptrE = f+j_coord_offsetE;
696 fjptrF = f+j_coord_offsetF;
697 fjptrG = f+j_coord_offsetG;
698 fjptrH = f+j_coord_offsetH;
699 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
703 /* Inner loop uses 37 flops */
709 /* Get j neighbor index, and coordinate index */
710 jnrlistA = jjnr[jidx];
711 jnrlistB = jjnr[jidx+1];
712 jnrlistC = jjnr[jidx+2];
713 jnrlistD = jjnr[jidx+3];
714 jnrlistE = jjnr[jidx+4];
715 jnrlistF = jjnr[jidx+5];
716 jnrlistG = jjnr[jidx+6];
717 jnrlistH = jjnr[jidx+7];
718 /* Sign of each element will be negative for non-real atoms.
719 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
720 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
722 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
723 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
725 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
726 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
727 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
728 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
729 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
730 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
731 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
732 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
733 j_coord_offsetA = DIM*jnrA;
734 j_coord_offsetB = DIM*jnrB;
735 j_coord_offsetC = DIM*jnrC;
736 j_coord_offsetD = DIM*jnrD;
737 j_coord_offsetE = DIM*jnrE;
738 j_coord_offsetF = DIM*jnrF;
739 j_coord_offsetG = DIM*jnrG;
740 j_coord_offsetH = DIM*jnrH;
742 /* load j atom coordinates */
743 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
744 x+j_coord_offsetC,x+j_coord_offsetD,
745 x+j_coord_offsetE,x+j_coord_offsetF,
746 x+j_coord_offsetG,x+j_coord_offsetH,
749 /* Calculate displacement vector */
750 dx00 = _mm256_sub_ps(ix0,jx0);
751 dy00 = _mm256_sub_ps(iy0,jy0);
752 dz00 = _mm256_sub_ps(iz0,jz0);
754 /* Calculate squared distance and things based on it */
755 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
757 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
759 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
761 /* Load parameters for j particles */
762 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
763 charge+jnrC+0,charge+jnrD+0,
764 charge+jnrE+0,charge+jnrF+0,
765 charge+jnrG+0,charge+jnrH+0);
766 vdwjidx0A = 2*vdwtype[jnrA+0];
767 vdwjidx0B = 2*vdwtype[jnrB+0];
768 vdwjidx0C = 2*vdwtype[jnrC+0];
769 vdwjidx0D = 2*vdwtype[jnrD+0];
770 vdwjidx0E = 2*vdwtype[jnrE+0];
771 vdwjidx0F = 2*vdwtype[jnrF+0];
772 vdwjidx0G = 2*vdwtype[jnrG+0];
773 vdwjidx0H = 2*vdwtype[jnrH+0];
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 if (gmx_mm256_any_lt(rsq00,rcutoff2))
782 /* Compute parameters for interactions between i and j atoms */
783 qq00 = _mm256_mul_ps(iq0,jq0);
784 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
785 vdwioffsetptr0+vdwjidx0B,
786 vdwioffsetptr0+vdwjidx0C,
787 vdwioffsetptr0+vdwjidx0D,
788 vdwioffsetptr0+vdwjidx0E,
789 vdwioffsetptr0+vdwjidx0F,
790 vdwioffsetptr0+vdwjidx0G,
791 vdwioffsetptr0+vdwjidx0H,
794 /* REACTION-FIELD ELECTROSTATICS */
795 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
797 /* LENNARD-JONES DISPERSION/REPULSION */
799 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
800 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
802 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
804 fscal = _mm256_add_ps(felec,fvdw);
806 fscal = _mm256_and_ps(fscal,cutoff_mask);
808 fscal = _mm256_andnot_ps(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_ps(fscal,dx00);
812 ty = _mm256_mul_ps(fscal,dy00);
813 tz = _mm256_mul_ps(fscal,dz00);
815 /* Update vectorial force */
816 fix0 = _mm256_add_ps(fix0,tx);
817 fiy0 = _mm256_add_ps(fiy0,ty);
818 fiz0 = _mm256_add_ps(fiz0,tz);
820 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
821 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
822 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
823 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
824 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
825 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
826 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
827 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
828 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
832 /* Inner loop uses 37 flops */
835 /* End of innermost loop */
837 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
838 f+i_coord_offset,fshift+i_shift_offset);
840 /* Increment number of inner iterations */
841 inneriter += j_index_end - j_index_start;
843 /* Outer loop uses 7 flops */
846 /* Increment number of outer iterations */
849 /* Update outer/inner flops */
851 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);