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_VdwCSTab_GeomW4P1_VF_avx_128_fma_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->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 rinv00 = gmx_mm_invsqrt_ps(rsq00);
216 rinv10 = gmx_mm_invsqrt_ps(rsq10);
217 rinv20 = gmx_mm_invsqrt_ps(rsq20);
218 rinv30 = gmx_mm_invsqrt_ps(rsq30);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
222 charge+jnrC+0,charge+jnrD+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
225 vdwjidx0C = 2*vdwtype[jnrC+0];
226 vdwjidx0D = 2*vdwtype[jnrD+0];
228 fjx0 = _mm_setzero_ps();
229 fjy0 = _mm_setzero_ps();
230 fjz0 = _mm_setzero_ps();
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
236 r00 = _mm_mul_ps(rsq00,rinv00);
238 /* Compute parameters for interactions between i and j atoms */
239 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
240 vdwparam+vdwioffset0+vdwjidx0B,
241 vdwparam+vdwioffset0+vdwjidx0C,
242 vdwparam+vdwioffset0+vdwjidx0D,
245 /* Calculate table index by multiplying r with table scale and truncate to integer */
246 rt = _mm_mul_ps(r00,vftabscale);
247 vfitab = _mm_cvttps_epi32(rt);
249 vfeps = _mm_frcz_ps(rt);
251 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
253 twovfeps = _mm_add_ps(vfeps,vfeps);
254 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
256 /* CUBIC SPLINE TABLE DISPERSION */
257 vfitab = _mm_add_epi32(vfitab,ifour);
258 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
259 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
260 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
261 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
262 _MM_TRANSPOSE4_PS(Y,F,G,H);
263 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
264 VV = _mm_macc_ps(vfeps,Fp,Y);
265 vvdw6 = _mm_mul_ps(c6_00,VV);
266 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
267 fvdw6 = _mm_mul_ps(c6_00,FF);
269 /* CUBIC SPLINE TABLE REPULSION */
270 vfitab = _mm_add_epi32(vfitab,ifour);
271 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
272 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
273 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
274 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
275 _MM_TRANSPOSE4_PS(Y,F,G,H);
276 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
277 VV = _mm_macc_ps(vfeps,Fp,Y);
278 vvdw12 = _mm_mul_ps(c12_00,VV);
279 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
280 fvdw12 = _mm_mul_ps(c12_00,FF);
281 vvdw = _mm_add_ps(vvdw12,vvdw6);
282 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
289 /* Update vectorial force */
290 fix0 = _mm_macc_ps(dx00,fscal,fix0);
291 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
292 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
294 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
295 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
296 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 r10 = _mm_mul_ps(rsq10,rinv10);
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _mm_mul_ps(iq1,jq0);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm_mul_ps(r10,vftabscale);
309 vfitab = _mm_cvttps_epi32(rt);
311 vfeps = _mm_frcz_ps(rt);
313 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
315 twovfeps = _mm_add_ps(vfeps,vfeps);
316 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
318 /* CUBIC SPLINE TABLE ELECTROSTATICS */
319 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
320 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
321 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
322 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
323 _MM_TRANSPOSE4_PS(Y,F,G,H);
324 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
325 VV = _mm_macc_ps(vfeps,Fp,Y);
326 velec = _mm_mul_ps(qq10,VV);
327 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
328 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_ps(velecsum,velec);
335 /* Update vectorial force */
336 fix1 = _mm_macc_ps(dx10,fscal,fix1);
337 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
338 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
340 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
341 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
342 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 r20 = _mm_mul_ps(rsq20,rinv20);
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm_mul_ps(iq2,jq0);
353 /* Calculate table index by multiplying r with table scale and truncate to integer */
354 rt = _mm_mul_ps(r20,vftabscale);
355 vfitab = _mm_cvttps_epi32(rt);
357 vfeps = _mm_frcz_ps(rt);
359 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
361 twovfeps = _mm_add_ps(vfeps,vfeps);
362 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
364 /* CUBIC SPLINE TABLE ELECTROSTATICS */
365 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
366 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
367 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
368 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
369 _MM_TRANSPOSE4_PS(Y,F,G,H);
370 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
371 VV = _mm_macc_ps(vfeps,Fp,Y);
372 velec = _mm_mul_ps(qq20,VV);
373 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
374 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velecsum = _mm_add_ps(velecsum,velec);
381 /* Update vectorial force */
382 fix2 = _mm_macc_ps(dx20,fscal,fix2);
383 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
384 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
386 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
387 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
388 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 r30 = _mm_mul_ps(rsq30,rinv30);
396 /* Compute parameters for interactions between i and j atoms */
397 qq30 = _mm_mul_ps(iq3,jq0);
399 /* Calculate table index by multiplying r with table scale and truncate to integer */
400 rt = _mm_mul_ps(r30,vftabscale);
401 vfitab = _mm_cvttps_epi32(rt);
403 vfeps = _mm_frcz_ps(rt);
405 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
407 twovfeps = _mm_add_ps(vfeps,vfeps);
408 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
410 /* CUBIC SPLINE TABLE ELECTROSTATICS */
411 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
412 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
413 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
414 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
415 _MM_TRANSPOSE4_PS(Y,F,G,H);
416 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
417 VV = _mm_macc_ps(vfeps,Fp,Y);
418 velec = _mm_mul_ps(qq30,VV);
419 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
420 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Update vectorial force */
428 fix3 = _mm_macc_ps(dx30,fscal,fix3);
429 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
430 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
432 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
433 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
434 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
436 fjptrA = f+j_coord_offsetA;
437 fjptrB = f+j_coord_offsetB;
438 fjptrC = f+j_coord_offsetC;
439 fjptrD = f+j_coord_offsetD;
441 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
443 /* Inner loop uses 197 flops */
449 /* Get j neighbor index, and coordinate index */
450 jnrlistA = jjnr[jidx];
451 jnrlistB = jjnr[jidx+1];
452 jnrlistC = jjnr[jidx+2];
453 jnrlistD = jjnr[jidx+3];
454 /* Sign of each element will be negative for non-real atoms.
455 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
456 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
458 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
459 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
460 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
461 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
462 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
463 j_coord_offsetA = DIM*jnrA;
464 j_coord_offsetB = DIM*jnrB;
465 j_coord_offsetC = DIM*jnrC;
466 j_coord_offsetD = DIM*jnrD;
468 /* load j atom coordinates */
469 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
470 x+j_coord_offsetC,x+j_coord_offsetD,
473 /* Calculate displacement vector */
474 dx00 = _mm_sub_ps(ix0,jx0);
475 dy00 = _mm_sub_ps(iy0,jy0);
476 dz00 = _mm_sub_ps(iz0,jz0);
477 dx10 = _mm_sub_ps(ix1,jx0);
478 dy10 = _mm_sub_ps(iy1,jy0);
479 dz10 = _mm_sub_ps(iz1,jz0);
480 dx20 = _mm_sub_ps(ix2,jx0);
481 dy20 = _mm_sub_ps(iy2,jy0);
482 dz20 = _mm_sub_ps(iz2,jz0);
483 dx30 = _mm_sub_ps(ix3,jx0);
484 dy30 = _mm_sub_ps(iy3,jy0);
485 dz30 = _mm_sub_ps(iz3,jz0);
487 /* Calculate squared distance and things based on it */
488 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
489 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
490 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
491 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
493 rinv00 = gmx_mm_invsqrt_ps(rsq00);
494 rinv10 = gmx_mm_invsqrt_ps(rsq10);
495 rinv20 = gmx_mm_invsqrt_ps(rsq20);
496 rinv30 = gmx_mm_invsqrt_ps(rsq30);
498 /* Load parameters for j particles */
499 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
500 charge+jnrC+0,charge+jnrD+0);
501 vdwjidx0A = 2*vdwtype[jnrA+0];
502 vdwjidx0B = 2*vdwtype[jnrB+0];
503 vdwjidx0C = 2*vdwtype[jnrC+0];
504 vdwjidx0D = 2*vdwtype[jnrD+0];
506 fjx0 = _mm_setzero_ps();
507 fjy0 = _mm_setzero_ps();
508 fjz0 = _mm_setzero_ps();
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r00 = _mm_mul_ps(rsq00,rinv00);
515 r00 = _mm_andnot_ps(dummy_mask,r00);
517 /* Compute parameters for interactions between i and j atoms */
518 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
519 vdwparam+vdwioffset0+vdwjidx0B,
520 vdwparam+vdwioffset0+vdwjidx0C,
521 vdwparam+vdwioffset0+vdwjidx0D,
524 /* Calculate table index by multiplying r with table scale and truncate to integer */
525 rt = _mm_mul_ps(r00,vftabscale);
526 vfitab = _mm_cvttps_epi32(rt);
528 vfeps = _mm_frcz_ps(rt);
530 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
532 twovfeps = _mm_add_ps(vfeps,vfeps);
533 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
535 /* CUBIC SPLINE TABLE DISPERSION */
536 vfitab = _mm_add_epi32(vfitab,ifour);
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 vvdw6 = _mm_mul_ps(c6_00,VV);
545 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
546 fvdw6 = _mm_mul_ps(c6_00,FF);
548 /* CUBIC SPLINE TABLE REPULSION */
549 vfitab = _mm_add_epi32(vfitab,ifour);
550 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
551 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
552 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
553 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
554 _MM_TRANSPOSE4_PS(Y,F,G,H);
555 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
556 VV = _mm_macc_ps(vfeps,Fp,Y);
557 vvdw12 = _mm_mul_ps(c12_00,VV);
558 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
559 fvdw12 = _mm_mul_ps(c12_00,FF);
560 vvdw = _mm_add_ps(vvdw12,vvdw6);
561 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
565 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
569 fscal = _mm_andnot_ps(dummy_mask,fscal);
571 /* Update vectorial force */
572 fix0 = _mm_macc_ps(dx00,fscal,fix0);
573 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
574 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
576 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
577 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
578 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 r10 = _mm_mul_ps(rsq10,rinv10);
585 r10 = _mm_andnot_ps(dummy_mask,r10);
587 /* Compute parameters for interactions between i and j atoms */
588 qq10 = _mm_mul_ps(iq1,jq0);
590 /* Calculate table index by multiplying r with table scale and truncate to integer */
591 rt = _mm_mul_ps(r10,vftabscale);
592 vfitab = _mm_cvttps_epi32(rt);
594 vfeps = _mm_frcz_ps(rt);
596 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
598 twovfeps = _mm_add_ps(vfeps,vfeps);
599 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
601 /* CUBIC SPLINE TABLE ELECTROSTATICS */
602 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
603 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
604 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
605 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
606 _MM_TRANSPOSE4_PS(Y,F,G,H);
607 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
608 VV = _mm_macc_ps(vfeps,Fp,Y);
609 velec = _mm_mul_ps(qq10,VV);
610 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
611 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
613 /* Update potential sum for this i atom from the interaction with this j atom. */
614 velec = _mm_andnot_ps(dummy_mask,velec);
615 velecsum = _mm_add_ps(velecsum,velec);
619 fscal = _mm_andnot_ps(dummy_mask,fscal);
621 /* Update vectorial force */
622 fix1 = _mm_macc_ps(dx10,fscal,fix1);
623 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
624 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
626 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
627 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
628 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 r20 = _mm_mul_ps(rsq20,rinv20);
635 r20 = _mm_andnot_ps(dummy_mask,r20);
637 /* Compute parameters for interactions between i and j atoms */
638 qq20 = _mm_mul_ps(iq2,jq0);
640 /* Calculate table index by multiplying r with table scale and truncate to integer */
641 rt = _mm_mul_ps(r20,vftabscale);
642 vfitab = _mm_cvttps_epi32(rt);
644 vfeps = _mm_frcz_ps(rt);
646 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
648 twovfeps = _mm_add_ps(vfeps,vfeps);
649 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
651 /* CUBIC SPLINE TABLE ELECTROSTATICS */
652 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
653 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
654 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
655 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
656 _MM_TRANSPOSE4_PS(Y,F,G,H);
657 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
658 VV = _mm_macc_ps(vfeps,Fp,Y);
659 velec = _mm_mul_ps(qq20,VV);
660 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
661 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velec = _mm_andnot_ps(dummy_mask,velec);
665 velecsum = _mm_add_ps(velecsum,velec);
669 fscal = _mm_andnot_ps(dummy_mask,fscal);
671 /* Update vectorial force */
672 fix2 = _mm_macc_ps(dx20,fscal,fix2);
673 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
674 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
676 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
677 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
678 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 r30 = _mm_mul_ps(rsq30,rinv30);
685 r30 = _mm_andnot_ps(dummy_mask,r30);
687 /* Compute parameters for interactions between i and j atoms */
688 qq30 = _mm_mul_ps(iq3,jq0);
690 /* Calculate table index by multiplying r with table scale and truncate to integer */
691 rt = _mm_mul_ps(r30,vftabscale);
692 vfitab = _mm_cvttps_epi32(rt);
694 vfeps = _mm_frcz_ps(rt);
696 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
698 twovfeps = _mm_add_ps(vfeps,vfeps);
699 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
701 /* CUBIC SPLINE TABLE ELECTROSTATICS */
702 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
703 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
704 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
705 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
706 _MM_TRANSPOSE4_PS(Y,F,G,H);
707 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
708 VV = _mm_macc_ps(vfeps,Fp,Y);
709 velec = _mm_mul_ps(qq30,VV);
710 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
711 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _mm_andnot_ps(dummy_mask,velec);
715 velecsum = _mm_add_ps(velecsum,velec);
719 fscal = _mm_andnot_ps(dummy_mask,fscal);
721 /* Update vectorial force */
722 fix3 = _mm_macc_ps(dx30,fscal,fix3);
723 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
724 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
726 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
727 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
728 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
730 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
731 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
732 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
733 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
735 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
737 /* Inner loop uses 201 flops */
740 /* End of innermost loop */
742 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
743 f+i_coord_offset,fshift+i_shift_offset);
746 /* Update potential energies */
747 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
748 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
750 /* Increment number of inner iterations */
751 inneriter += j_index_end - j_index_start;
753 /* Outer loop uses 26 flops */
756 /* Increment number of outer iterations */
759 /* Update outer/inner flops */
761 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*201);
764 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_128_fma_single
765 * Electrostatics interaction: CubicSplineTable
766 * VdW interaction: CubicSplineTable
767 * Geometry: Water4-Particle
768 * Calculate force/pot: Force
771 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_128_fma_single
772 (t_nblist * gmx_restrict nlist,
773 rvec * gmx_restrict xx,
774 rvec * gmx_restrict ff,
775 t_forcerec * gmx_restrict fr,
776 t_mdatoms * gmx_restrict mdatoms,
777 nb_kernel_data_t * gmx_restrict kernel_data,
778 t_nrnb * gmx_restrict nrnb)
780 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
781 * just 0 for non-waters.
782 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
783 * jnr indices corresponding to data put in the four positions in the SIMD register.
785 int i_shift_offset,i_coord_offset,outeriter,inneriter;
786 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
787 int jnrA,jnrB,jnrC,jnrD;
788 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
789 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
790 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
792 real *shiftvec,*fshift,*x,*f;
793 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
795 __m128 fscal,rcutoff,rcutoff2,jidxall;
797 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
799 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
801 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
803 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
804 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
805 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
806 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
807 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
808 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
809 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
810 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
813 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
816 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
817 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
819 __m128i ifour = _mm_set1_epi32(4);
820 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
822 __m128 dummy_mask,cutoff_mask;
823 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
824 __m128 one = _mm_set1_ps(1.0);
825 __m128 two = _mm_set1_ps(2.0);
831 jindex = nlist->jindex;
833 shiftidx = nlist->shift;
835 shiftvec = fr->shift_vec[0];
836 fshift = fr->fshift[0];
837 facel = _mm_set1_ps(fr->epsfac);
838 charge = mdatoms->chargeA;
839 nvdwtype = fr->ntype;
841 vdwtype = mdatoms->typeA;
843 vftab = kernel_data->table_elec_vdw->data;
844 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
846 /* Setup water-specific parameters */
847 inr = nlist->iinr[0];
848 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
849 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
850 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
851 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
853 /* Avoid stupid compiler warnings */
854 jnrA = jnrB = jnrC = jnrD = 0;
863 for(iidx=0;iidx<4*DIM;iidx++)
868 /* Start outer loop over neighborlists */
869 for(iidx=0; iidx<nri; iidx++)
871 /* Load shift vector for this list */
872 i_shift_offset = DIM*shiftidx[iidx];
874 /* Load limits for loop over neighbors */
875 j_index_start = jindex[iidx];
876 j_index_end = jindex[iidx+1];
878 /* Get outer coordinate index */
880 i_coord_offset = DIM*inr;
882 /* Load i particle coords and add shift vector */
883 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
884 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
886 fix0 = _mm_setzero_ps();
887 fiy0 = _mm_setzero_ps();
888 fiz0 = _mm_setzero_ps();
889 fix1 = _mm_setzero_ps();
890 fiy1 = _mm_setzero_ps();
891 fiz1 = _mm_setzero_ps();
892 fix2 = _mm_setzero_ps();
893 fiy2 = _mm_setzero_ps();
894 fiz2 = _mm_setzero_ps();
895 fix3 = _mm_setzero_ps();
896 fiy3 = _mm_setzero_ps();
897 fiz3 = _mm_setzero_ps();
899 /* Start inner kernel loop */
900 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
903 /* Get j neighbor index, and coordinate index */
908 j_coord_offsetA = DIM*jnrA;
909 j_coord_offsetB = DIM*jnrB;
910 j_coord_offsetC = DIM*jnrC;
911 j_coord_offsetD = DIM*jnrD;
913 /* load j atom coordinates */
914 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
915 x+j_coord_offsetC,x+j_coord_offsetD,
918 /* Calculate displacement vector */
919 dx00 = _mm_sub_ps(ix0,jx0);
920 dy00 = _mm_sub_ps(iy0,jy0);
921 dz00 = _mm_sub_ps(iz0,jz0);
922 dx10 = _mm_sub_ps(ix1,jx0);
923 dy10 = _mm_sub_ps(iy1,jy0);
924 dz10 = _mm_sub_ps(iz1,jz0);
925 dx20 = _mm_sub_ps(ix2,jx0);
926 dy20 = _mm_sub_ps(iy2,jy0);
927 dz20 = _mm_sub_ps(iz2,jz0);
928 dx30 = _mm_sub_ps(ix3,jx0);
929 dy30 = _mm_sub_ps(iy3,jy0);
930 dz30 = _mm_sub_ps(iz3,jz0);
932 /* Calculate squared distance and things based on it */
933 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
934 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
935 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
936 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
938 rinv00 = gmx_mm_invsqrt_ps(rsq00);
939 rinv10 = gmx_mm_invsqrt_ps(rsq10);
940 rinv20 = gmx_mm_invsqrt_ps(rsq20);
941 rinv30 = gmx_mm_invsqrt_ps(rsq30);
943 /* Load parameters for j particles */
944 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
945 charge+jnrC+0,charge+jnrD+0);
946 vdwjidx0A = 2*vdwtype[jnrA+0];
947 vdwjidx0B = 2*vdwtype[jnrB+0];
948 vdwjidx0C = 2*vdwtype[jnrC+0];
949 vdwjidx0D = 2*vdwtype[jnrD+0];
951 fjx0 = _mm_setzero_ps();
952 fjy0 = _mm_setzero_ps();
953 fjz0 = _mm_setzero_ps();
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r00 = _mm_mul_ps(rsq00,rinv00);
961 /* Compute parameters for interactions between i and j atoms */
962 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
963 vdwparam+vdwioffset0+vdwjidx0B,
964 vdwparam+vdwioffset0+vdwjidx0C,
965 vdwparam+vdwioffset0+vdwjidx0D,
968 /* Calculate table index by multiplying r with table scale and truncate to integer */
969 rt = _mm_mul_ps(r00,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(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
979 /* CUBIC SPLINE TABLE DISPERSION */
980 vfitab = _mm_add_epi32(vfitab,ifour);
981 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
982 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
983 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
984 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
985 _MM_TRANSPOSE4_PS(Y,F,G,H);
986 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
987 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
988 fvdw6 = _mm_mul_ps(c6_00,FF);
990 /* CUBIC SPLINE TABLE REPULSION */
991 vfitab = _mm_add_epi32(vfitab,ifour);
992 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
993 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
994 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
995 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
996 _MM_TRANSPOSE4_PS(Y,F,G,H);
997 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
998 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
999 fvdw12 = _mm_mul_ps(c12_00,FF);
1000 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1004 /* Update vectorial force */
1005 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1006 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1007 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1009 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1010 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1011 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 r10 = _mm_mul_ps(rsq10,rinv10);
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq10 = _mm_mul_ps(iq1,jq0);
1022 /* Calculate table index by multiplying r with table scale and truncate to integer */
1023 rt = _mm_mul_ps(r10,vftabscale);
1024 vfitab = _mm_cvttps_epi32(rt);
1026 vfeps = _mm_frcz_ps(rt);
1028 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1030 twovfeps = _mm_add_ps(vfeps,vfeps);
1031 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1033 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1034 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1035 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1036 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1037 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1038 _MM_TRANSPOSE4_PS(Y,F,G,H);
1039 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1040 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1041 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1045 /* Update vectorial force */
1046 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1047 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1048 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1050 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1051 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1052 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 r20 = _mm_mul_ps(rsq20,rinv20);
1060 /* Compute parameters for interactions between i and j atoms */
1061 qq20 = _mm_mul_ps(iq2,jq0);
1063 /* Calculate table index by multiplying r with table scale and truncate to integer */
1064 rt = _mm_mul_ps(r20,vftabscale);
1065 vfitab = _mm_cvttps_epi32(rt);
1067 vfeps = _mm_frcz_ps(rt);
1069 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1071 twovfeps = _mm_add_ps(vfeps,vfeps);
1072 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1074 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1075 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1076 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1077 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1078 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1079 _MM_TRANSPOSE4_PS(Y,F,G,H);
1080 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1081 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1082 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1086 /* Update vectorial force */
1087 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1088 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1089 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1091 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1092 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1093 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r30 = _mm_mul_ps(rsq30,rinv30);
1101 /* Compute parameters for interactions between i and j atoms */
1102 qq30 = _mm_mul_ps(iq3,jq0);
1104 /* Calculate table index by multiplying r with table scale and truncate to integer */
1105 rt = _mm_mul_ps(r30,vftabscale);
1106 vfitab = _mm_cvttps_epi32(rt);
1108 vfeps = _mm_frcz_ps(rt);
1110 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1112 twovfeps = _mm_add_ps(vfeps,vfeps);
1113 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1115 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1116 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1117 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1118 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1119 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1120 _MM_TRANSPOSE4_PS(Y,F,G,H);
1121 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1122 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1123 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1127 /* Update vectorial force */
1128 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1129 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1130 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1132 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1133 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1134 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1136 fjptrA = f+j_coord_offsetA;
1137 fjptrB = f+j_coord_offsetB;
1138 fjptrC = f+j_coord_offsetC;
1139 fjptrD = f+j_coord_offsetD;
1141 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1143 /* Inner loop uses 177 flops */
1146 if(jidx<j_index_end)
1149 /* Get j neighbor index, and coordinate index */
1150 jnrlistA = jjnr[jidx];
1151 jnrlistB = jjnr[jidx+1];
1152 jnrlistC = jjnr[jidx+2];
1153 jnrlistD = jjnr[jidx+3];
1154 /* Sign of each element will be negative for non-real atoms.
1155 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1156 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1158 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1159 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1160 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1161 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1162 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1163 j_coord_offsetA = DIM*jnrA;
1164 j_coord_offsetB = DIM*jnrB;
1165 j_coord_offsetC = DIM*jnrC;
1166 j_coord_offsetD = DIM*jnrD;
1168 /* load j atom coordinates */
1169 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1170 x+j_coord_offsetC,x+j_coord_offsetD,
1173 /* Calculate displacement vector */
1174 dx00 = _mm_sub_ps(ix0,jx0);
1175 dy00 = _mm_sub_ps(iy0,jy0);
1176 dz00 = _mm_sub_ps(iz0,jz0);
1177 dx10 = _mm_sub_ps(ix1,jx0);
1178 dy10 = _mm_sub_ps(iy1,jy0);
1179 dz10 = _mm_sub_ps(iz1,jz0);
1180 dx20 = _mm_sub_ps(ix2,jx0);
1181 dy20 = _mm_sub_ps(iy2,jy0);
1182 dz20 = _mm_sub_ps(iz2,jz0);
1183 dx30 = _mm_sub_ps(ix3,jx0);
1184 dy30 = _mm_sub_ps(iy3,jy0);
1185 dz30 = _mm_sub_ps(iz3,jz0);
1187 /* Calculate squared distance and things based on it */
1188 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1189 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1190 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1191 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1193 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1194 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1195 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1196 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1198 /* Load parameters for j particles */
1199 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1200 charge+jnrC+0,charge+jnrD+0);
1201 vdwjidx0A = 2*vdwtype[jnrA+0];
1202 vdwjidx0B = 2*vdwtype[jnrB+0];
1203 vdwjidx0C = 2*vdwtype[jnrC+0];
1204 vdwjidx0D = 2*vdwtype[jnrD+0];
1206 fjx0 = _mm_setzero_ps();
1207 fjy0 = _mm_setzero_ps();
1208 fjz0 = _mm_setzero_ps();
1210 /**************************
1211 * CALCULATE INTERACTIONS *
1212 **************************/
1214 r00 = _mm_mul_ps(rsq00,rinv00);
1215 r00 = _mm_andnot_ps(dummy_mask,r00);
1217 /* Compute parameters for interactions between i and j atoms */
1218 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1219 vdwparam+vdwioffset0+vdwjidx0B,
1220 vdwparam+vdwioffset0+vdwjidx0C,
1221 vdwparam+vdwioffset0+vdwjidx0D,
1224 /* Calculate table index by multiplying r with table scale and truncate to integer */
1225 rt = _mm_mul_ps(r00,vftabscale);
1226 vfitab = _mm_cvttps_epi32(rt);
1228 vfeps = _mm_frcz_ps(rt);
1230 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1232 twovfeps = _mm_add_ps(vfeps,vfeps);
1233 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1235 /* CUBIC SPLINE TABLE DISPERSION */
1236 vfitab = _mm_add_epi32(vfitab,ifour);
1237 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1238 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1239 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1240 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1241 _MM_TRANSPOSE4_PS(Y,F,G,H);
1242 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1243 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1244 fvdw6 = _mm_mul_ps(c6_00,FF);
1246 /* CUBIC SPLINE TABLE REPULSION */
1247 vfitab = _mm_add_epi32(vfitab,ifour);
1248 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1249 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1250 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1251 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1252 _MM_TRANSPOSE4_PS(Y,F,G,H);
1253 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1254 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1255 fvdw12 = _mm_mul_ps(c12_00,FF);
1256 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1260 fscal = _mm_andnot_ps(dummy_mask,fscal);
1262 /* Update vectorial force */
1263 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1264 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1265 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1267 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1268 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1269 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 r10 = _mm_mul_ps(rsq10,rinv10);
1276 r10 = _mm_andnot_ps(dummy_mask,r10);
1278 /* Compute parameters for interactions between i and j atoms */
1279 qq10 = _mm_mul_ps(iq1,jq0);
1281 /* Calculate table index by multiplying r with table scale and truncate to integer */
1282 rt = _mm_mul_ps(r10,vftabscale);
1283 vfitab = _mm_cvttps_epi32(rt);
1285 vfeps = _mm_frcz_ps(rt);
1287 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1289 twovfeps = _mm_add_ps(vfeps,vfeps);
1290 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1293 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1294 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1295 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1296 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1297 _MM_TRANSPOSE4_PS(Y,F,G,H);
1298 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1299 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1300 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1304 fscal = _mm_andnot_ps(dummy_mask,fscal);
1306 /* Update vectorial force */
1307 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1308 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1309 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1311 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1312 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1313 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 r20 = _mm_mul_ps(rsq20,rinv20);
1320 r20 = _mm_andnot_ps(dummy_mask,r20);
1322 /* Compute parameters for interactions between i and j atoms */
1323 qq20 = _mm_mul_ps(iq2,jq0);
1325 /* Calculate table index by multiplying r with table scale and truncate to integer */
1326 rt = _mm_mul_ps(r20,vftabscale);
1327 vfitab = _mm_cvttps_epi32(rt);
1329 vfeps = _mm_frcz_ps(rt);
1331 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1333 twovfeps = _mm_add_ps(vfeps,vfeps);
1334 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1336 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1337 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1338 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1339 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1340 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1341 _MM_TRANSPOSE4_PS(Y,F,G,H);
1342 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1343 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1344 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1348 fscal = _mm_andnot_ps(dummy_mask,fscal);
1350 /* Update vectorial force */
1351 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1352 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1353 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1355 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1356 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1357 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 r30 = _mm_mul_ps(rsq30,rinv30);
1364 r30 = _mm_andnot_ps(dummy_mask,r30);
1366 /* Compute parameters for interactions between i and j atoms */
1367 qq30 = _mm_mul_ps(iq3,jq0);
1369 /* Calculate table index by multiplying r with table scale and truncate to integer */
1370 rt = _mm_mul_ps(r30,vftabscale);
1371 vfitab = _mm_cvttps_epi32(rt);
1373 vfeps = _mm_frcz_ps(rt);
1375 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1377 twovfeps = _mm_add_ps(vfeps,vfeps);
1378 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1380 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1381 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1382 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1383 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1384 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1385 _MM_TRANSPOSE4_PS(Y,F,G,H);
1386 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1387 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1388 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1392 fscal = _mm_andnot_ps(dummy_mask,fscal);
1394 /* Update vectorial force */
1395 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1396 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1397 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1399 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1400 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1401 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1403 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1404 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1405 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1406 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1408 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1410 /* Inner loop uses 181 flops */
1413 /* End of innermost loop */
1415 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1416 f+i_coord_offset,fshift+i_shift_offset);
1418 /* Increment number of inner iterations */
1419 inneriter += j_index_end - j_index_start;
1421 /* Outer loop uses 24 flops */
1424 /* Increment number of outer iterations */
1427 /* Update outer/inner flops */
1429 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*181);