2 * Note: this file was generated by the Gromacs avx_128_fma_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_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_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 refer to j loop unrolling done with AVX_128, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
92 __m128i ifour = _mm_set1_epi32(4);
93 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_elec->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
122 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
123 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 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_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
168 fix3 = _mm_setzero_ps();
169 fiy3 = _mm_setzero_ps();
170 fiz3 = _mm_setzero_ps();
172 /* Reset potential sums */
173 velecsum = _mm_setzero_ps();
174 vvdwsum = _mm_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_ps(ix0,jx0);
197 dy00 = _mm_sub_ps(iy0,jy0);
198 dz00 = _mm_sub_ps(iz0,jz0);
199 dx10 = _mm_sub_ps(ix1,jx0);
200 dy10 = _mm_sub_ps(iy1,jy0);
201 dz10 = _mm_sub_ps(iz1,jz0);
202 dx20 = _mm_sub_ps(ix2,jx0);
203 dy20 = _mm_sub_ps(iy2,jy0);
204 dz20 = _mm_sub_ps(iz2,jz0);
205 dx30 = _mm_sub_ps(ix3,jx0);
206 dy30 = _mm_sub_ps(iy3,jy0);
207 dz30 = _mm_sub_ps(iz3,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
211 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
212 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
213 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
215 rinv10 = gmx_mm_invsqrt_ps(rsq10);
216 rinv20 = gmx_mm_invsqrt_ps(rsq20);
217 rinv30 = gmx_mm_invsqrt_ps(rsq30);
219 rinvsq00 = gmx_mm_inv_ps(rsq00);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
223 charge+jnrC+0,charge+jnrD+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
226 vdwjidx0C = 2*vdwtype[jnrC+0];
227 vdwjidx0D = 2*vdwtype[jnrD+0];
229 fjx0 = _mm_setzero_ps();
230 fjy0 = _mm_setzero_ps();
231 fjz0 = _mm_setzero_ps();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 /* Compute parameters for interactions between i and j atoms */
238 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
239 vdwparam+vdwioffset0+vdwjidx0B,
240 vdwparam+vdwioffset0+vdwjidx0C,
241 vdwparam+vdwioffset0+vdwjidx0D,
244 /* LENNARD-JONES DISPERSION/REPULSION */
246 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
247 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
248 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
249 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
250 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
257 /* Update vectorial force */
258 fix0 = _mm_macc_ps(dx00,fscal,fix0);
259 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
260 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
262 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
263 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
264 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 r10 = _mm_mul_ps(rsq10,rinv10);
272 /* Compute parameters for interactions between i and j atoms */
273 qq10 = _mm_mul_ps(iq1,jq0);
275 /* Calculate table index by multiplying r with table scale and truncate to integer */
276 rt = _mm_mul_ps(r10,vftabscale);
277 vfitab = _mm_cvttps_epi32(rt);
279 vfeps = _mm_frcz_ps(rt);
281 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
283 twovfeps = _mm_add_ps(vfeps,vfeps);
284 vfitab = _mm_slli_epi32(vfitab,2);
286 /* CUBIC SPLINE TABLE ELECTROSTATICS */
287 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
288 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
289 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
290 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
291 _MM_TRANSPOSE4_PS(Y,F,G,H);
292 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
293 VV = _mm_macc_ps(vfeps,Fp,Y);
294 velec = _mm_mul_ps(qq10,VV);
295 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
296 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_ps(velecsum,velec);
303 /* Update vectorial force */
304 fix1 = _mm_macc_ps(dx10,fscal,fix1);
305 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
306 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
308 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
309 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
310 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 r20 = _mm_mul_ps(rsq20,rinv20);
318 /* Compute parameters for interactions between i and j atoms */
319 qq20 = _mm_mul_ps(iq2,jq0);
321 /* Calculate table index by multiplying r with table scale and truncate to integer */
322 rt = _mm_mul_ps(r20,vftabscale);
323 vfitab = _mm_cvttps_epi32(rt);
325 vfeps = _mm_frcz_ps(rt);
327 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
329 twovfeps = _mm_add_ps(vfeps,vfeps);
330 vfitab = _mm_slli_epi32(vfitab,2);
332 /* CUBIC SPLINE TABLE ELECTROSTATICS */
333 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
334 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
335 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
336 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
337 _MM_TRANSPOSE4_PS(Y,F,G,H);
338 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
339 VV = _mm_macc_ps(vfeps,Fp,Y);
340 velec = _mm_mul_ps(qq20,VV);
341 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
342 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm_add_ps(velecsum,velec);
349 /* Update vectorial force */
350 fix2 = _mm_macc_ps(dx20,fscal,fix2);
351 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
352 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
354 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
355 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
356 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 r30 = _mm_mul_ps(rsq30,rinv30);
364 /* Compute parameters for interactions between i and j atoms */
365 qq30 = _mm_mul_ps(iq3,jq0);
367 /* Calculate table index by multiplying r with table scale and truncate to integer */
368 rt = _mm_mul_ps(r30,vftabscale);
369 vfitab = _mm_cvttps_epi32(rt);
371 vfeps = _mm_frcz_ps(rt);
373 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
375 twovfeps = _mm_add_ps(vfeps,vfeps);
376 vfitab = _mm_slli_epi32(vfitab,2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
383 _MM_TRANSPOSE4_PS(Y,F,G,H);
384 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
385 VV = _mm_macc_ps(vfeps,Fp,Y);
386 velec = _mm_mul_ps(qq30,VV);
387 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
388 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix3 = _mm_macc_ps(dx30,fscal,fix3);
397 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
398 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
400 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
401 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
402 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
404 fjptrA = f+j_coord_offsetA;
405 fjptrB = f+j_coord_offsetB;
406 fjptrC = f+j_coord_offsetC;
407 fjptrD = f+j_coord_offsetD;
409 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
411 /* Inner loop uses 173 flops */
417 /* Get j neighbor index, and coordinate index */
418 jnrlistA = jjnr[jidx];
419 jnrlistB = jjnr[jidx+1];
420 jnrlistC = jjnr[jidx+2];
421 jnrlistD = jjnr[jidx+3];
422 /* Sign of each element will be negative for non-real atoms.
423 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
424 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
426 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
427 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
428 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
429 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
430 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
431 j_coord_offsetA = DIM*jnrA;
432 j_coord_offsetB = DIM*jnrB;
433 j_coord_offsetC = DIM*jnrC;
434 j_coord_offsetD = DIM*jnrD;
436 /* load j atom coordinates */
437 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
438 x+j_coord_offsetC,x+j_coord_offsetD,
441 /* Calculate displacement vector */
442 dx00 = _mm_sub_ps(ix0,jx0);
443 dy00 = _mm_sub_ps(iy0,jy0);
444 dz00 = _mm_sub_ps(iz0,jz0);
445 dx10 = _mm_sub_ps(ix1,jx0);
446 dy10 = _mm_sub_ps(iy1,jy0);
447 dz10 = _mm_sub_ps(iz1,jz0);
448 dx20 = _mm_sub_ps(ix2,jx0);
449 dy20 = _mm_sub_ps(iy2,jy0);
450 dz20 = _mm_sub_ps(iz2,jz0);
451 dx30 = _mm_sub_ps(ix3,jx0);
452 dy30 = _mm_sub_ps(iy3,jy0);
453 dz30 = _mm_sub_ps(iz3,jz0);
455 /* Calculate squared distance and things based on it */
456 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
457 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
458 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
459 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
461 rinv10 = gmx_mm_invsqrt_ps(rsq10);
462 rinv20 = gmx_mm_invsqrt_ps(rsq20);
463 rinv30 = gmx_mm_invsqrt_ps(rsq30);
465 rinvsq00 = gmx_mm_inv_ps(rsq00);
467 /* Load parameters for j particles */
468 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
469 charge+jnrC+0,charge+jnrD+0);
470 vdwjidx0A = 2*vdwtype[jnrA+0];
471 vdwjidx0B = 2*vdwtype[jnrB+0];
472 vdwjidx0C = 2*vdwtype[jnrC+0];
473 vdwjidx0D = 2*vdwtype[jnrD+0];
475 fjx0 = _mm_setzero_ps();
476 fjy0 = _mm_setzero_ps();
477 fjz0 = _mm_setzero_ps();
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* Compute parameters for interactions between i and j atoms */
484 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
485 vdwparam+vdwioffset0+vdwjidx0B,
486 vdwparam+vdwioffset0+vdwjidx0C,
487 vdwparam+vdwioffset0+vdwjidx0D,
490 /* LENNARD-JONES DISPERSION/REPULSION */
492 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
493 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
494 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
495 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
496 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
500 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
504 fscal = _mm_andnot_ps(dummy_mask,fscal);
506 /* Update vectorial force */
507 fix0 = _mm_macc_ps(dx00,fscal,fix0);
508 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
509 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
511 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
512 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
513 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 r10 = _mm_mul_ps(rsq10,rinv10);
520 r10 = _mm_andnot_ps(dummy_mask,r10);
522 /* Compute parameters for interactions between i and j atoms */
523 qq10 = _mm_mul_ps(iq1,jq0);
525 /* Calculate table index by multiplying r with table scale and truncate to integer */
526 rt = _mm_mul_ps(r10,vftabscale);
527 vfitab = _mm_cvttps_epi32(rt);
529 vfeps = _mm_frcz_ps(rt);
531 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
533 twovfeps = _mm_add_ps(vfeps,vfeps);
534 vfitab = _mm_slli_epi32(vfitab,2);
536 /* CUBIC SPLINE TABLE ELECTROSTATICS */
537 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
538 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
539 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
540 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
541 _MM_TRANSPOSE4_PS(Y,F,G,H);
542 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
543 VV = _mm_macc_ps(vfeps,Fp,Y);
544 velec = _mm_mul_ps(qq10,VV);
545 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
546 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm_andnot_ps(dummy_mask,velec);
550 velecsum = _mm_add_ps(velecsum,velec);
554 fscal = _mm_andnot_ps(dummy_mask,fscal);
556 /* Update vectorial force */
557 fix1 = _mm_macc_ps(dx10,fscal,fix1);
558 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
559 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
561 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
562 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
563 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r20 = _mm_mul_ps(rsq20,rinv20);
570 r20 = _mm_andnot_ps(dummy_mask,r20);
572 /* Compute parameters for interactions between i and j atoms */
573 qq20 = _mm_mul_ps(iq2,jq0);
575 /* Calculate table index by multiplying r with table scale and truncate to integer */
576 rt = _mm_mul_ps(r20,vftabscale);
577 vfitab = _mm_cvttps_epi32(rt);
579 vfeps = _mm_frcz_ps(rt);
581 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
583 twovfeps = _mm_add_ps(vfeps,vfeps);
584 vfitab = _mm_slli_epi32(vfitab,2);
586 /* CUBIC SPLINE TABLE ELECTROSTATICS */
587 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
588 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
589 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
590 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
591 _MM_TRANSPOSE4_PS(Y,F,G,H);
592 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
593 VV = _mm_macc_ps(vfeps,Fp,Y);
594 velec = _mm_mul_ps(qq20,VV);
595 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
596 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velec = _mm_andnot_ps(dummy_mask,velec);
600 velecsum = _mm_add_ps(velecsum,velec);
604 fscal = _mm_andnot_ps(dummy_mask,fscal);
606 /* Update vectorial force */
607 fix2 = _mm_macc_ps(dx20,fscal,fix2);
608 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
609 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
611 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
612 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
613 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 r30 = _mm_mul_ps(rsq30,rinv30);
620 r30 = _mm_andnot_ps(dummy_mask,r30);
622 /* Compute parameters for interactions between i and j atoms */
623 qq30 = _mm_mul_ps(iq3,jq0);
625 /* Calculate table index by multiplying r with table scale and truncate to integer */
626 rt = _mm_mul_ps(r30,vftabscale);
627 vfitab = _mm_cvttps_epi32(rt);
629 vfeps = _mm_frcz_ps(rt);
631 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
633 twovfeps = _mm_add_ps(vfeps,vfeps);
634 vfitab = _mm_slli_epi32(vfitab,2);
636 /* CUBIC SPLINE TABLE ELECTROSTATICS */
637 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
638 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
639 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
640 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
641 _MM_TRANSPOSE4_PS(Y,F,G,H);
642 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
643 VV = _mm_macc_ps(vfeps,Fp,Y);
644 velec = _mm_mul_ps(qq30,VV);
645 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
646 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_andnot_ps(dummy_mask,velec);
650 velecsum = _mm_add_ps(velecsum,velec);
654 fscal = _mm_andnot_ps(dummy_mask,fscal);
656 /* Update vectorial force */
657 fix3 = _mm_macc_ps(dx30,fscal,fix3);
658 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
659 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
661 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
662 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
663 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
665 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
666 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
667 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
668 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
670 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
672 /* Inner loop uses 176 flops */
675 /* End of innermost loop */
677 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
678 f+i_coord_offset,fshift+i_shift_offset);
681 /* Update potential energies */
682 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
683 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
685 /* Increment number of inner iterations */
686 inneriter += j_index_end - j_index_start;
688 /* Outer loop uses 26 flops */
691 /* Increment number of outer iterations */
694 /* Update outer/inner flops */
696 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*176);
699 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
700 * Electrostatics interaction: CubicSplineTable
701 * VdW interaction: LennardJones
702 * Geometry: Water4-Particle
703 * Calculate force/pot: Force
706 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
707 (t_nblist * gmx_restrict nlist,
708 rvec * gmx_restrict xx,
709 rvec * gmx_restrict ff,
710 t_forcerec * gmx_restrict fr,
711 t_mdatoms * gmx_restrict mdatoms,
712 nb_kernel_data_t * gmx_restrict kernel_data,
713 t_nrnb * gmx_restrict nrnb)
715 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
716 * just 0 for non-waters.
717 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
718 * jnr indices corresponding to data put in the four positions in the SIMD register.
720 int i_shift_offset,i_coord_offset,outeriter,inneriter;
721 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
722 int jnrA,jnrB,jnrC,jnrD;
723 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
724 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
725 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
727 real *shiftvec,*fshift,*x,*f;
728 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
730 __m128 fscal,rcutoff,rcutoff2,jidxall;
732 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
734 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
736 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
738 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
739 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
740 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
741 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
742 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
743 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
744 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
745 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
748 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
751 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
752 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
754 __m128i ifour = _mm_set1_epi32(4);
755 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
757 __m128 dummy_mask,cutoff_mask;
758 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
759 __m128 one = _mm_set1_ps(1.0);
760 __m128 two = _mm_set1_ps(2.0);
766 jindex = nlist->jindex;
768 shiftidx = nlist->shift;
770 shiftvec = fr->shift_vec[0];
771 fshift = fr->fshift[0];
772 facel = _mm_set1_ps(fr->epsfac);
773 charge = mdatoms->chargeA;
774 nvdwtype = fr->ntype;
776 vdwtype = mdatoms->typeA;
778 vftab = kernel_data->table_elec->data;
779 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
781 /* Setup water-specific parameters */
782 inr = nlist->iinr[0];
783 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
784 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
785 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
786 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
788 /* Avoid stupid compiler warnings */
789 jnrA = jnrB = jnrC = jnrD = 0;
798 for(iidx=0;iidx<4*DIM;iidx++)
803 /* Start outer loop over neighborlists */
804 for(iidx=0; iidx<nri; iidx++)
806 /* Load shift vector for this list */
807 i_shift_offset = DIM*shiftidx[iidx];
809 /* Load limits for loop over neighbors */
810 j_index_start = jindex[iidx];
811 j_index_end = jindex[iidx+1];
813 /* Get outer coordinate index */
815 i_coord_offset = DIM*inr;
817 /* Load i particle coords and add shift vector */
818 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
819 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
821 fix0 = _mm_setzero_ps();
822 fiy0 = _mm_setzero_ps();
823 fiz0 = _mm_setzero_ps();
824 fix1 = _mm_setzero_ps();
825 fiy1 = _mm_setzero_ps();
826 fiz1 = _mm_setzero_ps();
827 fix2 = _mm_setzero_ps();
828 fiy2 = _mm_setzero_ps();
829 fiz2 = _mm_setzero_ps();
830 fix3 = _mm_setzero_ps();
831 fiy3 = _mm_setzero_ps();
832 fiz3 = _mm_setzero_ps();
834 /* Start inner kernel loop */
835 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
838 /* Get j neighbor index, and coordinate index */
843 j_coord_offsetA = DIM*jnrA;
844 j_coord_offsetB = DIM*jnrB;
845 j_coord_offsetC = DIM*jnrC;
846 j_coord_offsetD = DIM*jnrD;
848 /* load j atom coordinates */
849 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
850 x+j_coord_offsetC,x+j_coord_offsetD,
853 /* Calculate displacement vector */
854 dx00 = _mm_sub_ps(ix0,jx0);
855 dy00 = _mm_sub_ps(iy0,jy0);
856 dz00 = _mm_sub_ps(iz0,jz0);
857 dx10 = _mm_sub_ps(ix1,jx0);
858 dy10 = _mm_sub_ps(iy1,jy0);
859 dz10 = _mm_sub_ps(iz1,jz0);
860 dx20 = _mm_sub_ps(ix2,jx0);
861 dy20 = _mm_sub_ps(iy2,jy0);
862 dz20 = _mm_sub_ps(iz2,jz0);
863 dx30 = _mm_sub_ps(ix3,jx0);
864 dy30 = _mm_sub_ps(iy3,jy0);
865 dz30 = _mm_sub_ps(iz3,jz0);
867 /* Calculate squared distance and things based on it */
868 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
869 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
870 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
871 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
873 rinv10 = gmx_mm_invsqrt_ps(rsq10);
874 rinv20 = gmx_mm_invsqrt_ps(rsq20);
875 rinv30 = gmx_mm_invsqrt_ps(rsq30);
877 rinvsq00 = gmx_mm_inv_ps(rsq00);
879 /* Load parameters for j particles */
880 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
881 charge+jnrC+0,charge+jnrD+0);
882 vdwjidx0A = 2*vdwtype[jnrA+0];
883 vdwjidx0B = 2*vdwtype[jnrB+0];
884 vdwjidx0C = 2*vdwtype[jnrC+0];
885 vdwjidx0D = 2*vdwtype[jnrD+0];
887 fjx0 = _mm_setzero_ps();
888 fjy0 = _mm_setzero_ps();
889 fjz0 = _mm_setzero_ps();
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 /* Compute parameters for interactions between i and j atoms */
896 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
897 vdwparam+vdwioffset0+vdwjidx0B,
898 vdwparam+vdwioffset0+vdwjidx0C,
899 vdwparam+vdwioffset0+vdwjidx0D,
902 /* LENNARD-JONES DISPERSION/REPULSION */
904 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
905 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
909 /* Update vectorial force */
910 fix0 = _mm_macc_ps(dx00,fscal,fix0);
911 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
912 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
914 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
915 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
916 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
918 /**************************
919 * CALCULATE INTERACTIONS *
920 **************************/
922 r10 = _mm_mul_ps(rsq10,rinv10);
924 /* Compute parameters for interactions between i and j atoms */
925 qq10 = _mm_mul_ps(iq1,jq0);
927 /* Calculate table index by multiplying r with table scale and truncate to integer */
928 rt = _mm_mul_ps(r10,vftabscale);
929 vfitab = _mm_cvttps_epi32(rt);
931 vfeps = _mm_frcz_ps(rt);
933 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
935 twovfeps = _mm_add_ps(vfeps,vfeps);
936 vfitab = _mm_slli_epi32(vfitab,2);
938 /* CUBIC SPLINE TABLE ELECTROSTATICS */
939 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
940 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
941 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
942 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
943 _MM_TRANSPOSE4_PS(Y,F,G,H);
944 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
945 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
946 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
950 /* Update vectorial force */
951 fix1 = _mm_macc_ps(dx10,fscal,fix1);
952 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
953 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
955 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
956 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
957 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 r20 = _mm_mul_ps(rsq20,rinv20);
965 /* Compute parameters for interactions between i and j atoms */
966 qq20 = _mm_mul_ps(iq2,jq0);
968 /* Calculate table index by multiplying r with table scale and truncate to integer */
969 rt = _mm_mul_ps(r20,vftabscale);
970 vfitab = _mm_cvttps_epi32(rt);
972 vfeps = _mm_frcz_ps(rt);
974 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
976 twovfeps = _mm_add_ps(vfeps,vfeps);
977 vfitab = _mm_slli_epi32(vfitab,2);
979 /* CUBIC SPLINE TABLE ELECTROSTATICS */
980 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
981 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
982 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
983 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
984 _MM_TRANSPOSE4_PS(Y,F,G,H);
985 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
986 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
987 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
991 /* Update vectorial force */
992 fix2 = _mm_macc_ps(dx20,fscal,fix2);
993 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
994 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
996 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
997 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
998 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r30 = _mm_mul_ps(rsq30,rinv30);
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq30 = _mm_mul_ps(iq3,jq0);
1009 /* Calculate table index by multiplying r with table scale and truncate to integer */
1010 rt = _mm_mul_ps(r30,vftabscale);
1011 vfitab = _mm_cvttps_epi32(rt);
1013 vfeps = _mm_frcz_ps(rt);
1015 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1017 twovfeps = _mm_add_ps(vfeps,vfeps);
1018 vfitab = _mm_slli_epi32(vfitab,2);
1020 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1021 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1022 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1023 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1024 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1025 _MM_TRANSPOSE4_PS(Y,F,G,H);
1026 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1027 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1028 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1032 /* Update vectorial force */
1033 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1034 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1035 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1037 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1038 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1039 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1041 fjptrA = f+j_coord_offsetA;
1042 fjptrB = f+j_coord_offsetB;
1043 fjptrC = f+j_coord_offsetC;
1044 fjptrD = f+j_coord_offsetD;
1046 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1048 /* Inner loop uses 156 flops */
1051 if(jidx<j_index_end)
1054 /* Get j neighbor index, and coordinate index */
1055 jnrlistA = jjnr[jidx];
1056 jnrlistB = jjnr[jidx+1];
1057 jnrlistC = jjnr[jidx+2];
1058 jnrlistD = jjnr[jidx+3];
1059 /* Sign of each element will be negative for non-real atoms.
1060 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1061 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1063 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1064 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1065 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1066 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1067 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1068 j_coord_offsetA = DIM*jnrA;
1069 j_coord_offsetB = DIM*jnrB;
1070 j_coord_offsetC = DIM*jnrC;
1071 j_coord_offsetD = DIM*jnrD;
1073 /* load j atom coordinates */
1074 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1075 x+j_coord_offsetC,x+j_coord_offsetD,
1078 /* Calculate displacement vector */
1079 dx00 = _mm_sub_ps(ix0,jx0);
1080 dy00 = _mm_sub_ps(iy0,jy0);
1081 dz00 = _mm_sub_ps(iz0,jz0);
1082 dx10 = _mm_sub_ps(ix1,jx0);
1083 dy10 = _mm_sub_ps(iy1,jy0);
1084 dz10 = _mm_sub_ps(iz1,jz0);
1085 dx20 = _mm_sub_ps(ix2,jx0);
1086 dy20 = _mm_sub_ps(iy2,jy0);
1087 dz20 = _mm_sub_ps(iz2,jz0);
1088 dx30 = _mm_sub_ps(ix3,jx0);
1089 dy30 = _mm_sub_ps(iy3,jy0);
1090 dz30 = _mm_sub_ps(iz3,jz0);
1092 /* Calculate squared distance and things based on it */
1093 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1094 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1095 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1096 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1098 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1099 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1100 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1102 rinvsq00 = gmx_mm_inv_ps(rsq00);
1104 /* Load parameters for j particles */
1105 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1106 charge+jnrC+0,charge+jnrD+0);
1107 vdwjidx0A = 2*vdwtype[jnrA+0];
1108 vdwjidx0B = 2*vdwtype[jnrB+0];
1109 vdwjidx0C = 2*vdwtype[jnrC+0];
1110 vdwjidx0D = 2*vdwtype[jnrD+0];
1112 fjx0 = _mm_setzero_ps();
1113 fjy0 = _mm_setzero_ps();
1114 fjz0 = _mm_setzero_ps();
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 /* Compute parameters for interactions between i and j atoms */
1121 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1122 vdwparam+vdwioffset0+vdwjidx0B,
1123 vdwparam+vdwioffset0+vdwjidx0C,
1124 vdwparam+vdwioffset0+vdwjidx0D,
1127 /* LENNARD-JONES DISPERSION/REPULSION */
1129 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1130 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1134 fscal = _mm_andnot_ps(dummy_mask,fscal);
1136 /* Update vectorial force */
1137 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1138 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1139 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1141 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1142 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1143 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 r10 = _mm_mul_ps(rsq10,rinv10);
1150 r10 = _mm_andnot_ps(dummy_mask,r10);
1152 /* Compute parameters for interactions between i and j atoms */
1153 qq10 = _mm_mul_ps(iq1,jq0);
1155 /* Calculate table index by multiplying r with table scale and truncate to integer */
1156 rt = _mm_mul_ps(r10,vftabscale);
1157 vfitab = _mm_cvttps_epi32(rt);
1159 vfeps = _mm_frcz_ps(rt);
1161 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1163 twovfeps = _mm_add_ps(vfeps,vfeps);
1164 vfitab = _mm_slli_epi32(vfitab,2);
1166 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1167 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1168 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1169 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1170 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1171 _MM_TRANSPOSE4_PS(Y,F,G,H);
1172 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1173 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1174 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1178 fscal = _mm_andnot_ps(dummy_mask,fscal);
1180 /* Update vectorial force */
1181 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1182 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1183 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1185 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1186 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1187 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1189 /**************************
1190 * CALCULATE INTERACTIONS *
1191 **************************/
1193 r20 = _mm_mul_ps(rsq20,rinv20);
1194 r20 = _mm_andnot_ps(dummy_mask,r20);
1196 /* Compute parameters for interactions between i and j atoms */
1197 qq20 = _mm_mul_ps(iq2,jq0);
1199 /* Calculate table index by multiplying r with table scale and truncate to integer */
1200 rt = _mm_mul_ps(r20,vftabscale);
1201 vfitab = _mm_cvttps_epi32(rt);
1203 vfeps = _mm_frcz_ps(rt);
1205 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1207 twovfeps = _mm_add_ps(vfeps,vfeps);
1208 vfitab = _mm_slli_epi32(vfitab,2);
1210 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1211 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1212 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1213 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1214 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1215 _MM_TRANSPOSE4_PS(Y,F,G,H);
1216 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1217 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1218 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1222 fscal = _mm_andnot_ps(dummy_mask,fscal);
1224 /* Update vectorial force */
1225 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1226 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1227 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1229 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1230 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1231 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 r30 = _mm_mul_ps(rsq30,rinv30);
1238 r30 = _mm_andnot_ps(dummy_mask,r30);
1240 /* Compute parameters for interactions between i and j atoms */
1241 qq30 = _mm_mul_ps(iq3,jq0);
1243 /* Calculate table index by multiplying r with table scale and truncate to integer */
1244 rt = _mm_mul_ps(r30,vftabscale);
1245 vfitab = _mm_cvttps_epi32(rt);
1247 vfeps = _mm_frcz_ps(rt);
1249 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1251 twovfeps = _mm_add_ps(vfeps,vfeps);
1252 vfitab = _mm_slli_epi32(vfitab,2);
1254 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1255 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1256 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1257 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1258 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1259 _MM_TRANSPOSE4_PS(Y,F,G,H);
1260 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1261 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1262 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1266 fscal = _mm_andnot_ps(dummy_mask,fscal);
1268 /* Update vectorial force */
1269 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1270 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1271 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1273 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1274 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1275 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1277 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1278 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1279 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1280 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1282 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1284 /* Inner loop uses 159 flops */
1287 /* End of innermost loop */
1289 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1290 f+i_coord_offset,fshift+i_shift_offset);
1292 /* Increment number of inner iterations */
1293 inneriter += j_index_end - j_index_start;
1295 /* Outer loop uses 24 flops */
1298 /* Increment number of outer iterations */
1301 /* Update outer/inner flops */
1303 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);