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_VdwCSTab_GeomP1P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_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);
86 __m128i vfitab_lo,vfitab_hi;
87 __m128i ifour = _mm_set1_epi32(4);
88 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
90 __m256 dummy_mask,cutoff_mask;
91 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
92 __m256 one = _mm256_set1_ps(1.0);
93 __m256 two = _mm256_set1_ps(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm256_set1_ps(fr->epsfac);
106 charge = mdatoms->chargeA;
107 krf = _mm256_set1_ps(fr->ic->k_rf);
108 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
109 crf = _mm256_set1_ps(fr->ic->c_rf);
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 vftab = kernel_data->table_vdw->data;
115 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
117 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
118 rcutoff_scalar = fr->rcoulomb;
119 rcutoff = _mm256_set1_ps(rcutoff_scalar);
120 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _mm256_setzero_ps();
159 fiy0 = _mm256_setzero_ps();
160 fiz0 = _mm256_setzero_ps();
162 /* Load parameters for i particles */
163 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
164 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
166 /* Reset potential sums */
167 velecsum = _mm256_setzero_ps();
168 vvdwsum = _mm256_setzero_ps();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
174 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
185 j_coord_offsetC = DIM*jnrC;
186 j_coord_offsetD = DIM*jnrD;
187 j_coord_offsetE = DIM*jnrE;
188 j_coord_offsetF = DIM*jnrF;
189 j_coord_offsetG = DIM*jnrG;
190 j_coord_offsetH = DIM*jnrH;
192 /* load j atom coordinates */
193 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
195 x+j_coord_offsetE,x+j_coord_offsetF,
196 x+j_coord_offsetG,x+j_coord_offsetH,
199 /* Calculate displacement vector */
200 dx00 = _mm256_sub_ps(ix0,jx0);
201 dy00 = _mm256_sub_ps(iy0,jy0);
202 dz00 = _mm256_sub_ps(iz0,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
207 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
209 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
211 /* Load parameters for j particles */
212 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0,
214 charge+jnrE+0,charge+jnrF+0,
215 charge+jnrG+0,charge+jnrH+0);
216 vdwjidx0A = 2*vdwtype[jnrA+0];
217 vdwjidx0B = 2*vdwtype[jnrB+0];
218 vdwjidx0C = 2*vdwtype[jnrC+0];
219 vdwjidx0D = 2*vdwtype[jnrD+0];
220 vdwjidx0E = 2*vdwtype[jnrE+0];
221 vdwjidx0F = 2*vdwtype[jnrF+0];
222 vdwjidx0G = 2*vdwtype[jnrG+0];
223 vdwjidx0H = 2*vdwtype[jnrH+0];
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 if (gmx_mm256_any_lt(rsq00,rcutoff2))
232 r00 = _mm256_mul_ps(rsq00,rinv00);
234 /* Compute parameters for interactions between i and j atoms */
235 qq00 = _mm256_mul_ps(iq0,jq0);
236 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
237 vdwioffsetptr0+vdwjidx0B,
238 vdwioffsetptr0+vdwjidx0C,
239 vdwioffsetptr0+vdwjidx0D,
240 vdwioffsetptr0+vdwjidx0E,
241 vdwioffsetptr0+vdwjidx0F,
242 vdwioffsetptr0+vdwjidx0G,
243 vdwioffsetptr0+vdwjidx0H,
246 /* Calculate table index by multiplying r with table scale and truncate to integer */
247 rt = _mm256_mul_ps(r00,vftabscale);
248 vfitab = _mm256_cvttps_epi32(rt);
249 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
250 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
251 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
252 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
253 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
254 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
256 /* REACTION-FIELD ELECTROSTATICS */
257 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
258 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
260 /* CUBIC SPLINE TABLE DISPERSION */
261 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
262 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
263 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
264 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
265 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
266 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
267 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
268 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
269 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
270 Heps = _mm256_mul_ps(vfeps,H);
271 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
272 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
273 vvdw6 = _mm256_mul_ps(c6_00,VV);
274 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
275 fvdw6 = _mm256_mul_ps(c6_00,FF);
277 /* CUBIC SPLINE TABLE REPULSION */
278 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
279 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
280 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
281 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
282 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
283 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
284 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
285 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
286 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
287 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
288 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
289 Heps = _mm256_mul_ps(vfeps,H);
290 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
291 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
292 vvdw12 = _mm256_mul_ps(c12_00,VV);
293 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
294 fvdw12 = _mm256_mul_ps(c12_00,FF);
295 vvdw = _mm256_add_ps(vvdw12,vvdw6);
296 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
298 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velec = _mm256_and_ps(velec,cutoff_mask);
302 velecsum = _mm256_add_ps(velecsum,velec);
303 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
304 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
306 fscal = _mm256_add_ps(felec,fvdw);
308 fscal = _mm256_and_ps(fscal,cutoff_mask);
310 /* Calculate temporary vectorial force */
311 tx = _mm256_mul_ps(fscal,dx00);
312 ty = _mm256_mul_ps(fscal,dy00);
313 tz = _mm256_mul_ps(fscal,dz00);
315 /* Update vectorial force */
316 fix0 = _mm256_add_ps(fix0,tx);
317 fiy0 = _mm256_add_ps(fiy0,ty);
318 fiz0 = _mm256_add_ps(fiz0,tz);
320 fjptrA = f+j_coord_offsetA;
321 fjptrB = f+j_coord_offsetB;
322 fjptrC = f+j_coord_offsetC;
323 fjptrD = f+j_coord_offsetD;
324 fjptrE = f+j_coord_offsetE;
325 fjptrF = f+j_coord_offsetF;
326 fjptrG = f+j_coord_offsetG;
327 fjptrH = f+j_coord_offsetH;
328 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
332 /* Inner loop uses 72 flops */
338 /* Get j neighbor index, and coordinate index */
339 jnrlistA = jjnr[jidx];
340 jnrlistB = jjnr[jidx+1];
341 jnrlistC = jjnr[jidx+2];
342 jnrlistD = jjnr[jidx+3];
343 jnrlistE = jjnr[jidx+4];
344 jnrlistF = jjnr[jidx+5];
345 jnrlistG = jjnr[jidx+6];
346 jnrlistH = jjnr[jidx+7];
347 /* Sign of each element will be negative for non-real atoms.
348 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
349 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
351 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
352 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
354 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
355 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
356 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
357 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
358 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
359 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
360 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
361 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
362 j_coord_offsetA = DIM*jnrA;
363 j_coord_offsetB = DIM*jnrB;
364 j_coord_offsetC = DIM*jnrC;
365 j_coord_offsetD = DIM*jnrD;
366 j_coord_offsetE = DIM*jnrE;
367 j_coord_offsetF = DIM*jnrF;
368 j_coord_offsetG = DIM*jnrG;
369 j_coord_offsetH = DIM*jnrH;
371 /* load j atom coordinates */
372 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
373 x+j_coord_offsetC,x+j_coord_offsetD,
374 x+j_coord_offsetE,x+j_coord_offsetF,
375 x+j_coord_offsetG,x+j_coord_offsetH,
378 /* Calculate displacement vector */
379 dx00 = _mm256_sub_ps(ix0,jx0);
380 dy00 = _mm256_sub_ps(iy0,jy0);
381 dz00 = _mm256_sub_ps(iz0,jz0);
383 /* Calculate squared distance and things based on it */
384 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
386 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
388 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
390 /* Load parameters for j particles */
391 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
392 charge+jnrC+0,charge+jnrD+0,
393 charge+jnrE+0,charge+jnrF+0,
394 charge+jnrG+0,charge+jnrH+0);
395 vdwjidx0A = 2*vdwtype[jnrA+0];
396 vdwjidx0B = 2*vdwtype[jnrB+0];
397 vdwjidx0C = 2*vdwtype[jnrC+0];
398 vdwjidx0D = 2*vdwtype[jnrD+0];
399 vdwjidx0E = 2*vdwtype[jnrE+0];
400 vdwjidx0F = 2*vdwtype[jnrF+0];
401 vdwjidx0G = 2*vdwtype[jnrG+0];
402 vdwjidx0H = 2*vdwtype[jnrH+0];
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 if (gmx_mm256_any_lt(rsq00,rcutoff2))
411 r00 = _mm256_mul_ps(rsq00,rinv00);
412 r00 = _mm256_andnot_ps(dummy_mask,r00);
414 /* Compute parameters for interactions between i and j atoms */
415 qq00 = _mm256_mul_ps(iq0,jq0);
416 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
417 vdwioffsetptr0+vdwjidx0B,
418 vdwioffsetptr0+vdwjidx0C,
419 vdwioffsetptr0+vdwjidx0D,
420 vdwioffsetptr0+vdwjidx0E,
421 vdwioffsetptr0+vdwjidx0F,
422 vdwioffsetptr0+vdwjidx0G,
423 vdwioffsetptr0+vdwjidx0H,
426 /* Calculate table index by multiplying r with table scale and truncate to integer */
427 rt = _mm256_mul_ps(r00,vftabscale);
428 vfitab = _mm256_cvttps_epi32(rt);
429 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
430 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
431 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
432 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
433 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
434 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
436 /* REACTION-FIELD ELECTROSTATICS */
437 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
438 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
440 /* CUBIC SPLINE TABLE DISPERSION */
441 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
442 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
443 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
444 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
445 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
446 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
447 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
448 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
449 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
450 Heps = _mm256_mul_ps(vfeps,H);
451 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
452 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
453 vvdw6 = _mm256_mul_ps(c6_00,VV);
454 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
455 fvdw6 = _mm256_mul_ps(c6_00,FF);
457 /* CUBIC SPLINE TABLE REPULSION */
458 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
459 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
460 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
461 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
462 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
463 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
464 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
465 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
466 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
467 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
468 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
469 Heps = _mm256_mul_ps(vfeps,H);
470 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
471 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
472 vvdw12 = _mm256_mul_ps(c12_00,VV);
473 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
474 fvdw12 = _mm256_mul_ps(c12_00,FF);
475 vvdw = _mm256_add_ps(vvdw12,vvdw6);
476 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
478 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velec = _mm256_and_ps(velec,cutoff_mask);
482 velec = _mm256_andnot_ps(dummy_mask,velec);
483 velecsum = _mm256_add_ps(velecsum,velec);
484 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
485 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
486 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
488 fscal = _mm256_add_ps(felec,fvdw);
490 fscal = _mm256_and_ps(fscal,cutoff_mask);
492 fscal = _mm256_andnot_ps(dummy_mask,fscal);
494 /* Calculate temporary vectorial force */
495 tx = _mm256_mul_ps(fscal,dx00);
496 ty = _mm256_mul_ps(fscal,dy00);
497 tz = _mm256_mul_ps(fscal,dz00);
499 /* Update vectorial force */
500 fix0 = _mm256_add_ps(fix0,tx);
501 fiy0 = _mm256_add_ps(fiy0,ty);
502 fiz0 = _mm256_add_ps(fiz0,tz);
504 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
505 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
506 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
507 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
508 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
509 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
510 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
511 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
512 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
516 /* Inner loop uses 73 flops */
519 /* End of innermost loop */
521 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
522 f+i_coord_offset,fshift+i_shift_offset);
525 /* Update potential energies */
526 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
527 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
529 /* Increment number of inner iterations */
530 inneriter += j_index_end - j_index_start;
532 /* Outer loop uses 9 flops */
535 /* Increment number of outer iterations */
538 /* Update outer/inner flops */
540 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
543 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_single
544 * Electrostatics interaction: ReactionField
545 * VdW interaction: CubicSplineTable
546 * Geometry: Particle-Particle
547 * Calculate force/pot: Force
550 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_avx_256_single
551 (t_nblist * gmx_restrict nlist,
552 rvec * gmx_restrict xx,
553 rvec * gmx_restrict ff,
554 t_forcerec * gmx_restrict fr,
555 t_mdatoms * gmx_restrict mdatoms,
556 nb_kernel_data_t * gmx_restrict kernel_data,
557 t_nrnb * gmx_restrict nrnb)
559 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
560 * just 0 for non-waters.
561 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
562 * jnr indices corresponding to data put in the four positions in the SIMD register.
564 int i_shift_offset,i_coord_offset,outeriter,inneriter;
565 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
566 int jnrA,jnrB,jnrC,jnrD;
567 int jnrE,jnrF,jnrG,jnrH;
568 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
569 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
570 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
571 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
572 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
574 real *shiftvec,*fshift,*x,*f;
575 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
577 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
578 real * vdwioffsetptr0;
579 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
580 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
581 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
582 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
583 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
586 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
589 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
590 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
592 __m128i vfitab_lo,vfitab_hi;
593 __m128i ifour = _mm_set1_epi32(4);
594 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
596 __m256 dummy_mask,cutoff_mask;
597 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
598 __m256 one = _mm256_set1_ps(1.0);
599 __m256 two = _mm256_set1_ps(2.0);
605 jindex = nlist->jindex;
607 shiftidx = nlist->shift;
609 shiftvec = fr->shift_vec[0];
610 fshift = fr->fshift[0];
611 facel = _mm256_set1_ps(fr->epsfac);
612 charge = mdatoms->chargeA;
613 krf = _mm256_set1_ps(fr->ic->k_rf);
614 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
615 crf = _mm256_set1_ps(fr->ic->c_rf);
616 nvdwtype = fr->ntype;
618 vdwtype = mdatoms->typeA;
620 vftab = kernel_data->table_vdw->data;
621 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
623 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
624 rcutoff_scalar = fr->rcoulomb;
625 rcutoff = _mm256_set1_ps(rcutoff_scalar);
626 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
628 /* Avoid stupid compiler warnings */
629 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
642 for(iidx=0;iidx<4*DIM;iidx++)
647 /* Start outer loop over neighborlists */
648 for(iidx=0; iidx<nri; iidx++)
650 /* Load shift vector for this list */
651 i_shift_offset = DIM*shiftidx[iidx];
653 /* Load limits for loop over neighbors */
654 j_index_start = jindex[iidx];
655 j_index_end = jindex[iidx+1];
657 /* Get outer coordinate index */
659 i_coord_offset = DIM*inr;
661 /* Load i particle coords and add shift vector */
662 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
664 fix0 = _mm256_setzero_ps();
665 fiy0 = _mm256_setzero_ps();
666 fiz0 = _mm256_setzero_ps();
668 /* Load parameters for i particles */
669 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
670 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
672 /* Start inner kernel loop */
673 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
676 /* Get j neighbor index, and coordinate index */
685 j_coord_offsetA = DIM*jnrA;
686 j_coord_offsetB = DIM*jnrB;
687 j_coord_offsetC = DIM*jnrC;
688 j_coord_offsetD = DIM*jnrD;
689 j_coord_offsetE = DIM*jnrE;
690 j_coord_offsetF = DIM*jnrF;
691 j_coord_offsetG = DIM*jnrG;
692 j_coord_offsetH = DIM*jnrH;
694 /* load j atom coordinates */
695 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
696 x+j_coord_offsetC,x+j_coord_offsetD,
697 x+j_coord_offsetE,x+j_coord_offsetF,
698 x+j_coord_offsetG,x+j_coord_offsetH,
701 /* Calculate displacement vector */
702 dx00 = _mm256_sub_ps(ix0,jx0);
703 dy00 = _mm256_sub_ps(iy0,jy0);
704 dz00 = _mm256_sub_ps(iz0,jz0);
706 /* Calculate squared distance and things based on it */
707 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
709 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
711 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
713 /* Load parameters for j particles */
714 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
715 charge+jnrC+0,charge+jnrD+0,
716 charge+jnrE+0,charge+jnrF+0,
717 charge+jnrG+0,charge+jnrH+0);
718 vdwjidx0A = 2*vdwtype[jnrA+0];
719 vdwjidx0B = 2*vdwtype[jnrB+0];
720 vdwjidx0C = 2*vdwtype[jnrC+0];
721 vdwjidx0D = 2*vdwtype[jnrD+0];
722 vdwjidx0E = 2*vdwtype[jnrE+0];
723 vdwjidx0F = 2*vdwtype[jnrF+0];
724 vdwjidx0G = 2*vdwtype[jnrG+0];
725 vdwjidx0H = 2*vdwtype[jnrH+0];
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 if (gmx_mm256_any_lt(rsq00,rcutoff2))
734 r00 = _mm256_mul_ps(rsq00,rinv00);
736 /* Compute parameters for interactions between i and j atoms */
737 qq00 = _mm256_mul_ps(iq0,jq0);
738 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
739 vdwioffsetptr0+vdwjidx0B,
740 vdwioffsetptr0+vdwjidx0C,
741 vdwioffsetptr0+vdwjidx0D,
742 vdwioffsetptr0+vdwjidx0E,
743 vdwioffsetptr0+vdwjidx0F,
744 vdwioffsetptr0+vdwjidx0G,
745 vdwioffsetptr0+vdwjidx0H,
748 /* Calculate table index by multiplying r with table scale and truncate to integer */
749 rt = _mm256_mul_ps(r00,vftabscale);
750 vfitab = _mm256_cvttps_epi32(rt);
751 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
752 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
753 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
754 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
755 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
756 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
758 /* REACTION-FIELD ELECTROSTATICS */
759 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
761 /* CUBIC SPLINE TABLE DISPERSION */
762 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
763 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
764 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
765 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
766 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
767 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
768 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
769 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
770 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
771 Heps = _mm256_mul_ps(vfeps,H);
772 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
773 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
774 fvdw6 = _mm256_mul_ps(c6_00,FF);
776 /* CUBIC SPLINE TABLE REPULSION */
777 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
778 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
779 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
780 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
781 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
782 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
783 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
784 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
785 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
786 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
787 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
788 Heps = _mm256_mul_ps(vfeps,H);
789 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
790 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
791 fvdw12 = _mm256_mul_ps(c12_00,FF);
792 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
794 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
796 fscal = _mm256_add_ps(felec,fvdw);
798 fscal = _mm256_and_ps(fscal,cutoff_mask);
800 /* Calculate temporary vectorial force */
801 tx = _mm256_mul_ps(fscal,dx00);
802 ty = _mm256_mul_ps(fscal,dy00);
803 tz = _mm256_mul_ps(fscal,dz00);
805 /* Update vectorial force */
806 fix0 = _mm256_add_ps(fix0,tx);
807 fiy0 = _mm256_add_ps(fiy0,ty);
808 fiz0 = _mm256_add_ps(fiz0,tz);
810 fjptrA = f+j_coord_offsetA;
811 fjptrB = f+j_coord_offsetB;
812 fjptrC = f+j_coord_offsetC;
813 fjptrD = f+j_coord_offsetD;
814 fjptrE = f+j_coord_offsetE;
815 fjptrF = f+j_coord_offsetF;
816 fjptrG = f+j_coord_offsetG;
817 fjptrH = f+j_coord_offsetH;
818 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
822 /* Inner loop uses 57 flops */
828 /* Get j neighbor index, and coordinate index */
829 jnrlistA = jjnr[jidx];
830 jnrlistB = jjnr[jidx+1];
831 jnrlistC = jjnr[jidx+2];
832 jnrlistD = jjnr[jidx+3];
833 jnrlistE = jjnr[jidx+4];
834 jnrlistF = jjnr[jidx+5];
835 jnrlistG = jjnr[jidx+6];
836 jnrlistH = jjnr[jidx+7];
837 /* Sign of each element will be negative for non-real atoms.
838 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
839 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
841 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
842 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
844 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
845 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
846 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
847 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
848 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
849 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
850 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
851 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
854 j_coord_offsetC = DIM*jnrC;
855 j_coord_offsetD = DIM*jnrD;
856 j_coord_offsetE = DIM*jnrE;
857 j_coord_offsetF = DIM*jnrF;
858 j_coord_offsetG = DIM*jnrG;
859 j_coord_offsetH = DIM*jnrH;
861 /* load j atom coordinates */
862 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
863 x+j_coord_offsetC,x+j_coord_offsetD,
864 x+j_coord_offsetE,x+j_coord_offsetF,
865 x+j_coord_offsetG,x+j_coord_offsetH,
868 /* Calculate displacement vector */
869 dx00 = _mm256_sub_ps(ix0,jx0);
870 dy00 = _mm256_sub_ps(iy0,jy0);
871 dz00 = _mm256_sub_ps(iz0,jz0);
873 /* Calculate squared distance and things based on it */
874 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
876 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
878 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
880 /* Load parameters for j particles */
881 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
882 charge+jnrC+0,charge+jnrD+0,
883 charge+jnrE+0,charge+jnrF+0,
884 charge+jnrG+0,charge+jnrH+0);
885 vdwjidx0A = 2*vdwtype[jnrA+0];
886 vdwjidx0B = 2*vdwtype[jnrB+0];
887 vdwjidx0C = 2*vdwtype[jnrC+0];
888 vdwjidx0D = 2*vdwtype[jnrD+0];
889 vdwjidx0E = 2*vdwtype[jnrE+0];
890 vdwjidx0F = 2*vdwtype[jnrF+0];
891 vdwjidx0G = 2*vdwtype[jnrG+0];
892 vdwjidx0H = 2*vdwtype[jnrH+0];
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm256_any_lt(rsq00,rcutoff2))
901 r00 = _mm256_mul_ps(rsq00,rinv00);
902 r00 = _mm256_andnot_ps(dummy_mask,r00);
904 /* Compute parameters for interactions between i and j atoms */
905 qq00 = _mm256_mul_ps(iq0,jq0);
906 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
907 vdwioffsetptr0+vdwjidx0B,
908 vdwioffsetptr0+vdwjidx0C,
909 vdwioffsetptr0+vdwjidx0D,
910 vdwioffsetptr0+vdwjidx0E,
911 vdwioffsetptr0+vdwjidx0F,
912 vdwioffsetptr0+vdwjidx0G,
913 vdwioffsetptr0+vdwjidx0H,
916 /* Calculate table index by multiplying r with table scale and truncate to integer */
917 rt = _mm256_mul_ps(r00,vftabscale);
918 vfitab = _mm256_cvttps_epi32(rt);
919 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
920 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
921 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
922 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
923 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
924 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
926 /* REACTION-FIELD ELECTROSTATICS */
927 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
929 /* CUBIC SPLINE TABLE DISPERSION */
930 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
931 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
932 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
933 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
934 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
935 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
936 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
937 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
938 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
939 Heps = _mm256_mul_ps(vfeps,H);
940 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
941 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
942 fvdw6 = _mm256_mul_ps(c6_00,FF);
944 /* CUBIC SPLINE TABLE REPULSION */
945 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
946 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
947 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
948 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
949 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
950 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
951 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
952 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
953 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
954 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
955 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
956 Heps = _mm256_mul_ps(vfeps,H);
957 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
958 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
959 fvdw12 = _mm256_mul_ps(c12_00,FF);
960 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
962 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
964 fscal = _mm256_add_ps(felec,fvdw);
966 fscal = _mm256_and_ps(fscal,cutoff_mask);
968 fscal = _mm256_andnot_ps(dummy_mask,fscal);
970 /* Calculate temporary vectorial force */
971 tx = _mm256_mul_ps(fscal,dx00);
972 ty = _mm256_mul_ps(fscal,dy00);
973 tz = _mm256_mul_ps(fscal,dz00);
975 /* Update vectorial force */
976 fix0 = _mm256_add_ps(fix0,tx);
977 fiy0 = _mm256_add_ps(fiy0,ty);
978 fiz0 = _mm256_add_ps(fiz0,tz);
980 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
981 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
982 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
983 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
984 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
985 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
986 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
987 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
988 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
992 /* Inner loop uses 58 flops */
995 /* End of innermost loop */
997 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
998 f+i_coord_offset,fshift+i_shift_offset);
1000 /* Increment number of inner iterations */
1001 inneriter += j_index_end - j_index_start;
1003 /* Outer loop uses 7 flops */
1006 /* Increment number of outer iterations */
1009 /* Update outer/inner flops */
1011 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);