2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,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 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
94 __m128 dummy_mask,cutoff_mask;
95 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
96 __m128 one = _mm_set1_ps(1.0);
97 __m128 two = _mm_set1_ps(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm_set1_ps(fr->epsfac);
110 charge = mdatoms->chargeA;
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
116 ewtab = fr->ic->tabq_coul_FDV0;
117 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
118 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
125 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
127 /* Avoid stupid compiler warnings */
128 jnrA = jnrB = jnrC = jnrD = 0;
137 for(iidx=0;iidx<4*DIM;iidx++)
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
160 fix0 = _mm_setzero_ps();
161 fiy0 = _mm_setzero_ps();
162 fiz0 = _mm_setzero_ps();
163 fix1 = _mm_setzero_ps();
164 fiy1 = _mm_setzero_ps();
165 fiz1 = _mm_setzero_ps();
166 fix2 = _mm_setzero_ps();
167 fiy2 = _mm_setzero_ps();
168 fiz2 = _mm_setzero_ps();
169 fix3 = _mm_setzero_ps();
170 fiy3 = _mm_setzero_ps();
171 fiz3 = _mm_setzero_ps();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_ps();
175 vvdwsum = _mm_setzero_ps();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
181 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
191 /* load j atom coordinates */
192 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
193 x+j_coord_offsetC,x+j_coord_offsetD,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_ps(ix0,jx0);
198 dy00 = _mm_sub_ps(iy0,jy0);
199 dz00 = _mm_sub_ps(iz0,jz0);
200 dx10 = _mm_sub_ps(ix1,jx0);
201 dy10 = _mm_sub_ps(iy1,jy0);
202 dz10 = _mm_sub_ps(iz1,jz0);
203 dx20 = _mm_sub_ps(ix2,jx0);
204 dy20 = _mm_sub_ps(iy2,jy0);
205 dz20 = _mm_sub_ps(iz2,jz0);
206 dx30 = _mm_sub_ps(ix3,jx0);
207 dy30 = _mm_sub_ps(iy3,jy0);
208 dz30 = _mm_sub_ps(iz3,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
212 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
213 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
214 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
216 rinv10 = gmx_mm_invsqrt_ps(rsq10);
217 rinv20 = gmx_mm_invsqrt_ps(rsq20);
218 rinv30 = gmx_mm_invsqrt_ps(rsq30);
220 rinvsq00 = gmx_mm_inv_ps(rsq00);
221 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
222 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
223 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
233 fjx0 = _mm_setzero_ps();
234 fjy0 = _mm_setzero_ps();
235 fjz0 = _mm_setzero_ps();
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 /* Compute parameters for interactions between i and j atoms */
242 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
243 vdwparam+vdwioffset0+vdwjidx0B,
244 vdwparam+vdwioffset0+vdwjidx0C,
245 vdwparam+vdwioffset0+vdwjidx0D,
248 /* LENNARD-JONES DISPERSION/REPULSION */
250 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
251 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
252 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
253 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
254 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
256 /* Update potential sum for this i atom from the interaction with this j atom. */
257 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
261 /* Calculate temporary vectorial force */
262 tx = _mm_mul_ps(fscal,dx00);
263 ty = _mm_mul_ps(fscal,dy00);
264 tz = _mm_mul_ps(fscal,dz00);
266 /* Update vectorial force */
267 fix0 = _mm_add_ps(fix0,tx);
268 fiy0 = _mm_add_ps(fiy0,ty);
269 fiz0 = _mm_add_ps(fiz0,tz);
271 fjx0 = _mm_add_ps(fjx0,tx);
272 fjy0 = _mm_add_ps(fjy0,ty);
273 fjz0 = _mm_add_ps(fjz0,tz);
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 r10 = _mm_mul_ps(rsq10,rinv10);
281 /* Compute parameters for interactions between i and j atoms */
282 qq10 = _mm_mul_ps(iq1,jq0);
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = _mm_mul_ps(r10,ewtabscale);
288 ewitab = _mm_cvttps_epi32(ewrt);
289 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
293 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
294 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
295 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
296 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
297 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
298 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
299 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm_add_ps(velecsum,velec);
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_ps(fscal,dx10);
308 ty = _mm_mul_ps(fscal,dy10);
309 tz = _mm_mul_ps(fscal,dz10);
311 /* Update vectorial force */
312 fix1 = _mm_add_ps(fix1,tx);
313 fiy1 = _mm_add_ps(fiy1,ty);
314 fiz1 = _mm_add_ps(fiz1,tz);
316 fjx0 = _mm_add_ps(fjx0,tx);
317 fjy0 = _mm_add_ps(fjy0,ty);
318 fjz0 = _mm_add_ps(fjz0,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r20 = _mm_mul_ps(rsq20,rinv20);
326 /* Compute parameters for interactions between i and j atoms */
327 qq20 = _mm_mul_ps(iq2,jq0);
329 /* EWALD ELECTROSTATICS */
331 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
332 ewrt = _mm_mul_ps(r20,ewtabscale);
333 ewitab = _mm_cvttps_epi32(ewrt);
334 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
335 ewitab = _mm_slli_epi32(ewitab,2);
336 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
337 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
338 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
339 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
340 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
341 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
342 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
343 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
344 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm_add_ps(velecsum,velec);
351 /* Calculate temporary vectorial force */
352 tx = _mm_mul_ps(fscal,dx20);
353 ty = _mm_mul_ps(fscal,dy20);
354 tz = _mm_mul_ps(fscal,dz20);
356 /* Update vectorial force */
357 fix2 = _mm_add_ps(fix2,tx);
358 fiy2 = _mm_add_ps(fiy2,ty);
359 fiz2 = _mm_add_ps(fiz2,tz);
361 fjx0 = _mm_add_ps(fjx0,tx);
362 fjy0 = _mm_add_ps(fjy0,ty);
363 fjz0 = _mm_add_ps(fjz0,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 r30 = _mm_mul_ps(rsq30,rinv30);
371 /* Compute parameters for interactions between i and j atoms */
372 qq30 = _mm_mul_ps(iq3,jq0);
374 /* EWALD ELECTROSTATICS */
376 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
377 ewrt = _mm_mul_ps(r30,ewtabscale);
378 ewitab = _mm_cvttps_epi32(ewrt);
379 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
380 ewitab = _mm_slli_epi32(ewitab,2);
381 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
382 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
383 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
384 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
385 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
386 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
387 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
388 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
389 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_ps(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_ps(fscal,dx30);
398 ty = _mm_mul_ps(fscal,dy30);
399 tz = _mm_mul_ps(fscal,dz30);
401 /* Update vectorial force */
402 fix3 = _mm_add_ps(fix3,tx);
403 fiy3 = _mm_add_ps(fiy3,ty);
404 fiz3 = _mm_add_ps(fiz3,tz);
406 fjx0 = _mm_add_ps(fjx0,tx);
407 fjy0 = _mm_add_ps(fjy0,ty);
408 fjz0 = _mm_add_ps(fjz0,tz);
410 fjptrA = f+j_coord_offsetA;
411 fjptrB = f+j_coord_offsetB;
412 fjptrC = f+j_coord_offsetC;
413 fjptrD = f+j_coord_offsetD;
415 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
417 /* Inner loop uses 155 flops */
423 /* Get j neighbor index, and coordinate index */
424 jnrlistA = jjnr[jidx];
425 jnrlistB = jjnr[jidx+1];
426 jnrlistC = jjnr[jidx+2];
427 jnrlistD = jjnr[jidx+3];
428 /* Sign of each element will be negative for non-real atoms.
429 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
430 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
432 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
433 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
434 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
435 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
436 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
437 j_coord_offsetA = DIM*jnrA;
438 j_coord_offsetB = DIM*jnrB;
439 j_coord_offsetC = DIM*jnrC;
440 j_coord_offsetD = DIM*jnrD;
442 /* load j atom coordinates */
443 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
444 x+j_coord_offsetC,x+j_coord_offsetD,
447 /* Calculate displacement vector */
448 dx00 = _mm_sub_ps(ix0,jx0);
449 dy00 = _mm_sub_ps(iy0,jy0);
450 dz00 = _mm_sub_ps(iz0,jz0);
451 dx10 = _mm_sub_ps(ix1,jx0);
452 dy10 = _mm_sub_ps(iy1,jy0);
453 dz10 = _mm_sub_ps(iz1,jz0);
454 dx20 = _mm_sub_ps(ix2,jx0);
455 dy20 = _mm_sub_ps(iy2,jy0);
456 dz20 = _mm_sub_ps(iz2,jz0);
457 dx30 = _mm_sub_ps(ix3,jx0);
458 dy30 = _mm_sub_ps(iy3,jy0);
459 dz30 = _mm_sub_ps(iz3,jz0);
461 /* Calculate squared distance and things based on it */
462 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
463 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
464 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
465 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
467 rinv10 = gmx_mm_invsqrt_ps(rsq10);
468 rinv20 = gmx_mm_invsqrt_ps(rsq20);
469 rinv30 = gmx_mm_invsqrt_ps(rsq30);
471 rinvsq00 = gmx_mm_inv_ps(rsq00);
472 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
473 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
474 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
476 /* Load parameters for j particles */
477 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
478 charge+jnrC+0,charge+jnrD+0);
479 vdwjidx0A = 2*vdwtype[jnrA+0];
480 vdwjidx0B = 2*vdwtype[jnrB+0];
481 vdwjidx0C = 2*vdwtype[jnrC+0];
482 vdwjidx0D = 2*vdwtype[jnrD+0];
484 fjx0 = _mm_setzero_ps();
485 fjy0 = _mm_setzero_ps();
486 fjz0 = _mm_setzero_ps();
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 /* Compute parameters for interactions between i and j atoms */
493 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
494 vdwparam+vdwioffset0+vdwjidx0B,
495 vdwparam+vdwioffset0+vdwjidx0C,
496 vdwparam+vdwioffset0+vdwjidx0D,
499 /* LENNARD-JONES DISPERSION/REPULSION */
501 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
502 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
503 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
504 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
505 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
509 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
513 fscal = _mm_andnot_ps(dummy_mask,fscal);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx00);
517 ty = _mm_mul_ps(fscal,dy00);
518 tz = _mm_mul_ps(fscal,dz00);
520 /* Update vectorial force */
521 fix0 = _mm_add_ps(fix0,tx);
522 fiy0 = _mm_add_ps(fiy0,ty);
523 fiz0 = _mm_add_ps(fiz0,tz);
525 fjx0 = _mm_add_ps(fjx0,tx);
526 fjy0 = _mm_add_ps(fjy0,ty);
527 fjz0 = _mm_add_ps(fjz0,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r10 = _mm_mul_ps(rsq10,rinv10);
534 r10 = _mm_andnot_ps(dummy_mask,r10);
536 /* Compute parameters for interactions between i and j atoms */
537 qq10 = _mm_mul_ps(iq1,jq0);
539 /* EWALD ELECTROSTATICS */
541 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
542 ewrt = _mm_mul_ps(r10,ewtabscale);
543 ewitab = _mm_cvttps_epi32(ewrt);
544 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
545 ewitab = _mm_slli_epi32(ewitab,2);
546 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
547 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
548 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
549 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
550 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
551 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
552 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
553 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
554 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx10);
566 ty = _mm_mul_ps(fscal,dy10);
567 tz = _mm_mul_ps(fscal,dz10);
569 /* Update vectorial force */
570 fix1 = _mm_add_ps(fix1,tx);
571 fiy1 = _mm_add_ps(fiy1,ty);
572 fiz1 = _mm_add_ps(fiz1,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r20 = _mm_mul_ps(rsq20,rinv20);
583 r20 = _mm_andnot_ps(dummy_mask,r20);
585 /* Compute parameters for interactions between i and j atoms */
586 qq20 = _mm_mul_ps(iq2,jq0);
588 /* EWALD ELECTROSTATICS */
590 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
591 ewrt = _mm_mul_ps(r20,ewtabscale);
592 ewitab = _mm_cvttps_epi32(ewrt);
593 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
594 ewitab = _mm_slli_epi32(ewitab,2);
595 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
596 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
597 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
598 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
599 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
600 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
601 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
602 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
603 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_andnot_ps(dummy_mask,velec);
607 velecsum = _mm_add_ps(velecsum,velec);
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_ps(fscal,dx20);
615 ty = _mm_mul_ps(fscal,dy20);
616 tz = _mm_mul_ps(fscal,dz20);
618 /* Update vectorial force */
619 fix2 = _mm_add_ps(fix2,tx);
620 fiy2 = _mm_add_ps(fiy2,ty);
621 fiz2 = _mm_add_ps(fiz2,tz);
623 fjx0 = _mm_add_ps(fjx0,tx);
624 fjy0 = _mm_add_ps(fjy0,ty);
625 fjz0 = _mm_add_ps(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 r30 = _mm_mul_ps(rsq30,rinv30);
632 r30 = _mm_andnot_ps(dummy_mask,r30);
634 /* Compute parameters for interactions between i and j atoms */
635 qq30 = _mm_mul_ps(iq3,jq0);
637 /* EWALD ELECTROSTATICS */
639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
640 ewrt = _mm_mul_ps(r30,ewtabscale);
641 ewitab = _mm_cvttps_epi32(ewrt);
642 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
643 ewitab = _mm_slli_epi32(ewitab,2);
644 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
645 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
646 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
647 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
648 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
649 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
650 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
651 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
652 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _mm_andnot_ps(dummy_mask,velec);
656 velecsum = _mm_add_ps(velecsum,velec);
660 fscal = _mm_andnot_ps(dummy_mask,fscal);
662 /* Calculate temporary vectorial force */
663 tx = _mm_mul_ps(fscal,dx30);
664 ty = _mm_mul_ps(fscal,dy30);
665 tz = _mm_mul_ps(fscal,dz30);
667 /* Update vectorial force */
668 fix3 = _mm_add_ps(fix3,tx);
669 fiy3 = _mm_add_ps(fiy3,ty);
670 fiz3 = _mm_add_ps(fiz3,tz);
672 fjx0 = _mm_add_ps(fjx0,tx);
673 fjy0 = _mm_add_ps(fjy0,ty);
674 fjz0 = _mm_add_ps(fjz0,tz);
676 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
677 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
678 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
679 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
681 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
683 /* Inner loop uses 158 flops */
686 /* End of innermost loop */
688 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
689 f+i_coord_offset,fshift+i_shift_offset);
692 /* Update potential energies */
693 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
694 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
696 /* Increment number of inner iterations */
697 inneriter += j_index_end - j_index_start;
699 /* Outer loop uses 26 flops */
702 /* Increment number of outer iterations */
705 /* Update outer/inner flops */
707 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158);
710 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_single
711 * Electrostatics interaction: Ewald
712 * VdW interaction: LennardJones
713 * Geometry: Water4-Particle
714 * Calculate force/pot: Force
717 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse4_1_single
718 (t_nblist * gmx_restrict nlist,
719 rvec * gmx_restrict xx,
720 rvec * gmx_restrict ff,
721 t_forcerec * gmx_restrict fr,
722 t_mdatoms * gmx_restrict mdatoms,
723 nb_kernel_data_t * gmx_restrict kernel_data,
724 t_nrnb * gmx_restrict nrnb)
726 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
727 * just 0 for non-waters.
728 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
729 * jnr indices corresponding to data put in the four positions in the SIMD register.
731 int i_shift_offset,i_coord_offset,outeriter,inneriter;
732 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
733 int jnrA,jnrB,jnrC,jnrD;
734 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
735 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
736 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
738 real *shiftvec,*fshift,*x,*f;
739 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
741 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
743 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
745 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
747 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
749 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
750 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
751 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
752 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
753 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
754 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
755 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
756 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
759 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
762 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
763 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
765 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
767 __m128 dummy_mask,cutoff_mask;
768 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
769 __m128 one = _mm_set1_ps(1.0);
770 __m128 two = _mm_set1_ps(2.0);
776 jindex = nlist->jindex;
778 shiftidx = nlist->shift;
780 shiftvec = fr->shift_vec[0];
781 fshift = fr->fshift[0];
782 facel = _mm_set1_ps(fr->epsfac);
783 charge = mdatoms->chargeA;
784 nvdwtype = fr->ntype;
786 vdwtype = mdatoms->typeA;
788 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
789 ewtab = fr->ic->tabq_coul_F;
790 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
791 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
793 /* Setup water-specific parameters */
794 inr = nlist->iinr[0];
795 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
796 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
797 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
798 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
800 /* Avoid stupid compiler warnings */
801 jnrA = jnrB = jnrC = jnrD = 0;
810 for(iidx=0;iidx<4*DIM;iidx++)
815 /* Start outer loop over neighborlists */
816 for(iidx=0; iidx<nri; iidx++)
818 /* Load shift vector for this list */
819 i_shift_offset = DIM*shiftidx[iidx];
821 /* Load limits for loop over neighbors */
822 j_index_start = jindex[iidx];
823 j_index_end = jindex[iidx+1];
825 /* Get outer coordinate index */
827 i_coord_offset = DIM*inr;
829 /* Load i particle coords and add shift vector */
830 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
831 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
833 fix0 = _mm_setzero_ps();
834 fiy0 = _mm_setzero_ps();
835 fiz0 = _mm_setzero_ps();
836 fix1 = _mm_setzero_ps();
837 fiy1 = _mm_setzero_ps();
838 fiz1 = _mm_setzero_ps();
839 fix2 = _mm_setzero_ps();
840 fiy2 = _mm_setzero_ps();
841 fiz2 = _mm_setzero_ps();
842 fix3 = _mm_setzero_ps();
843 fiy3 = _mm_setzero_ps();
844 fiz3 = _mm_setzero_ps();
846 /* Start inner kernel loop */
847 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
850 /* Get j neighbor index, and coordinate index */
855 j_coord_offsetA = DIM*jnrA;
856 j_coord_offsetB = DIM*jnrB;
857 j_coord_offsetC = DIM*jnrC;
858 j_coord_offsetD = DIM*jnrD;
860 /* load j atom coordinates */
861 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
862 x+j_coord_offsetC,x+j_coord_offsetD,
865 /* Calculate displacement vector */
866 dx00 = _mm_sub_ps(ix0,jx0);
867 dy00 = _mm_sub_ps(iy0,jy0);
868 dz00 = _mm_sub_ps(iz0,jz0);
869 dx10 = _mm_sub_ps(ix1,jx0);
870 dy10 = _mm_sub_ps(iy1,jy0);
871 dz10 = _mm_sub_ps(iz1,jz0);
872 dx20 = _mm_sub_ps(ix2,jx0);
873 dy20 = _mm_sub_ps(iy2,jy0);
874 dz20 = _mm_sub_ps(iz2,jz0);
875 dx30 = _mm_sub_ps(ix3,jx0);
876 dy30 = _mm_sub_ps(iy3,jy0);
877 dz30 = _mm_sub_ps(iz3,jz0);
879 /* Calculate squared distance and things based on it */
880 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
881 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
882 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
883 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
885 rinv10 = gmx_mm_invsqrt_ps(rsq10);
886 rinv20 = gmx_mm_invsqrt_ps(rsq20);
887 rinv30 = gmx_mm_invsqrt_ps(rsq30);
889 rinvsq00 = gmx_mm_inv_ps(rsq00);
890 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
891 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
892 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
894 /* Load parameters for j particles */
895 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
896 charge+jnrC+0,charge+jnrD+0);
897 vdwjidx0A = 2*vdwtype[jnrA+0];
898 vdwjidx0B = 2*vdwtype[jnrB+0];
899 vdwjidx0C = 2*vdwtype[jnrC+0];
900 vdwjidx0D = 2*vdwtype[jnrD+0];
902 fjx0 = _mm_setzero_ps();
903 fjy0 = _mm_setzero_ps();
904 fjz0 = _mm_setzero_ps();
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 /* Compute parameters for interactions between i and j atoms */
911 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
912 vdwparam+vdwioffset0+vdwjidx0B,
913 vdwparam+vdwioffset0+vdwjidx0C,
914 vdwparam+vdwioffset0+vdwjidx0D,
917 /* LENNARD-JONES DISPERSION/REPULSION */
919 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
920 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
924 /* Calculate temporary vectorial force */
925 tx = _mm_mul_ps(fscal,dx00);
926 ty = _mm_mul_ps(fscal,dy00);
927 tz = _mm_mul_ps(fscal,dz00);
929 /* Update vectorial force */
930 fix0 = _mm_add_ps(fix0,tx);
931 fiy0 = _mm_add_ps(fiy0,ty);
932 fiz0 = _mm_add_ps(fiz0,tz);
934 fjx0 = _mm_add_ps(fjx0,tx);
935 fjy0 = _mm_add_ps(fjy0,ty);
936 fjz0 = _mm_add_ps(fjz0,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 r10 = _mm_mul_ps(rsq10,rinv10);
944 /* Compute parameters for interactions between i and j atoms */
945 qq10 = _mm_mul_ps(iq1,jq0);
947 /* EWALD ELECTROSTATICS */
949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
950 ewrt = _mm_mul_ps(r10,ewtabscale);
951 ewitab = _mm_cvttps_epi32(ewrt);
952 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
953 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
954 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
956 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
957 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
961 /* Calculate temporary vectorial force */
962 tx = _mm_mul_ps(fscal,dx10);
963 ty = _mm_mul_ps(fscal,dy10);
964 tz = _mm_mul_ps(fscal,dz10);
966 /* Update vectorial force */
967 fix1 = _mm_add_ps(fix1,tx);
968 fiy1 = _mm_add_ps(fiy1,ty);
969 fiz1 = _mm_add_ps(fiz1,tz);
971 fjx0 = _mm_add_ps(fjx0,tx);
972 fjy0 = _mm_add_ps(fjy0,ty);
973 fjz0 = _mm_add_ps(fjz0,tz);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 r20 = _mm_mul_ps(rsq20,rinv20);
981 /* Compute parameters for interactions between i and j atoms */
982 qq20 = _mm_mul_ps(iq2,jq0);
984 /* EWALD ELECTROSTATICS */
986 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
987 ewrt = _mm_mul_ps(r20,ewtabscale);
988 ewitab = _mm_cvttps_epi32(ewrt);
989 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
990 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
991 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
993 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
994 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
998 /* Calculate temporary vectorial force */
999 tx = _mm_mul_ps(fscal,dx20);
1000 ty = _mm_mul_ps(fscal,dy20);
1001 tz = _mm_mul_ps(fscal,dz20);
1003 /* Update vectorial force */
1004 fix2 = _mm_add_ps(fix2,tx);
1005 fiy2 = _mm_add_ps(fiy2,ty);
1006 fiz2 = _mm_add_ps(fiz2,tz);
1008 fjx0 = _mm_add_ps(fjx0,tx);
1009 fjy0 = _mm_add_ps(fjy0,ty);
1010 fjz0 = _mm_add_ps(fjz0,tz);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 r30 = _mm_mul_ps(rsq30,rinv30);
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq30 = _mm_mul_ps(iq3,jq0);
1021 /* EWALD ELECTROSTATICS */
1023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024 ewrt = _mm_mul_ps(r30,ewtabscale);
1025 ewitab = _mm_cvttps_epi32(ewrt);
1026 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1027 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1028 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1030 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1031 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1035 /* Calculate temporary vectorial force */
1036 tx = _mm_mul_ps(fscal,dx30);
1037 ty = _mm_mul_ps(fscal,dy30);
1038 tz = _mm_mul_ps(fscal,dz30);
1040 /* Update vectorial force */
1041 fix3 = _mm_add_ps(fix3,tx);
1042 fiy3 = _mm_add_ps(fiy3,ty);
1043 fiz3 = _mm_add_ps(fiz3,tz);
1045 fjx0 = _mm_add_ps(fjx0,tx);
1046 fjy0 = _mm_add_ps(fjy0,ty);
1047 fjz0 = _mm_add_ps(fjz0,tz);
1049 fjptrA = f+j_coord_offsetA;
1050 fjptrB = f+j_coord_offsetB;
1051 fjptrC = f+j_coord_offsetC;
1052 fjptrD = f+j_coord_offsetD;
1054 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1056 /* Inner loop uses 135 flops */
1059 if(jidx<j_index_end)
1062 /* Get j neighbor index, and coordinate index */
1063 jnrlistA = jjnr[jidx];
1064 jnrlistB = jjnr[jidx+1];
1065 jnrlistC = jjnr[jidx+2];
1066 jnrlistD = jjnr[jidx+3];
1067 /* Sign of each element will be negative for non-real atoms.
1068 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1069 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1071 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1072 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1073 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1074 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1075 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1076 j_coord_offsetA = DIM*jnrA;
1077 j_coord_offsetB = DIM*jnrB;
1078 j_coord_offsetC = DIM*jnrC;
1079 j_coord_offsetD = DIM*jnrD;
1081 /* load j atom coordinates */
1082 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1083 x+j_coord_offsetC,x+j_coord_offsetD,
1086 /* Calculate displacement vector */
1087 dx00 = _mm_sub_ps(ix0,jx0);
1088 dy00 = _mm_sub_ps(iy0,jy0);
1089 dz00 = _mm_sub_ps(iz0,jz0);
1090 dx10 = _mm_sub_ps(ix1,jx0);
1091 dy10 = _mm_sub_ps(iy1,jy0);
1092 dz10 = _mm_sub_ps(iz1,jz0);
1093 dx20 = _mm_sub_ps(ix2,jx0);
1094 dy20 = _mm_sub_ps(iy2,jy0);
1095 dz20 = _mm_sub_ps(iz2,jz0);
1096 dx30 = _mm_sub_ps(ix3,jx0);
1097 dy30 = _mm_sub_ps(iy3,jy0);
1098 dz30 = _mm_sub_ps(iz3,jz0);
1100 /* Calculate squared distance and things based on it */
1101 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1102 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1103 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1104 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1106 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1107 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1108 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1110 rinvsq00 = gmx_mm_inv_ps(rsq00);
1111 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1112 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1113 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1115 /* Load parameters for j particles */
1116 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1117 charge+jnrC+0,charge+jnrD+0);
1118 vdwjidx0A = 2*vdwtype[jnrA+0];
1119 vdwjidx0B = 2*vdwtype[jnrB+0];
1120 vdwjidx0C = 2*vdwtype[jnrC+0];
1121 vdwjidx0D = 2*vdwtype[jnrD+0];
1123 fjx0 = _mm_setzero_ps();
1124 fjy0 = _mm_setzero_ps();
1125 fjz0 = _mm_setzero_ps();
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* Compute parameters for interactions between i and j atoms */
1132 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1133 vdwparam+vdwioffset0+vdwjidx0B,
1134 vdwparam+vdwioffset0+vdwjidx0C,
1135 vdwparam+vdwioffset0+vdwjidx0D,
1138 /* LENNARD-JONES DISPERSION/REPULSION */
1140 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1141 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1145 fscal = _mm_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_ps(fscal,dx00);
1149 ty = _mm_mul_ps(fscal,dy00);
1150 tz = _mm_mul_ps(fscal,dz00);
1152 /* Update vectorial force */
1153 fix0 = _mm_add_ps(fix0,tx);
1154 fiy0 = _mm_add_ps(fiy0,ty);
1155 fiz0 = _mm_add_ps(fiz0,tz);
1157 fjx0 = _mm_add_ps(fjx0,tx);
1158 fjy0 = _mm_add_ps(fjy0,ty);
1159 fjz0 = _mm_add_ps(fjz0,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 r10 = _mm_mul_ps(rsq10,rinv10);
1166 r10 = _mm_andnot_ps(dummy_mask,r10);
1168 /* Compute parameters for interactions between i and j atoms */
1169 qq10 = _mm_mul_ps(iq1,jq0);
1171 /* EWALD ELECTROSTATICS */
1173 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174 ewrt = _mm_mul_ps(r10,ewtabscale);
1175 ewitab = _mm_cvttps_epi32(ewrt);
1176 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1177 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1178 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1180 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1181 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1185 fscal = _mm_andnot_ps(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm_mul_ps(fscal,dx10);
1189 ty = _mm_mul_ps(fscal,dy10);
1190 tz = _mm_mul_ps(fscal,dz10);
1192 /* Update vectorial force */
1193 fix1 = _mm_add_ps(fix1,tx);
1194 fiy1 = _mm_add_ps(fiy1,ty);
1195 fiz1 = _mm_add_ps(fiz1,tz);
1197 fjx0 = _mm_add_ps(fjx0,tx);
1198 fjy0 = _mm_add_ps(fjy0,ty);
1199 fjz0 = _mm_add_ps(fjz0,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 r20 = _mm_mul_ps(rsq20,rinv20);
1206 r20 = _mm_andnot_ps(dummy_mask,r20);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq20 = _mm_mul_ps(iq2,jq0);
1211 /* EWALD ELECTROSTATICS */
1213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214 ewrt = _mm_mul_ps(r20,ewtabscale);
1215 ewitab = _mm_cvttps_epi32(ewrt);
1216 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1217 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1218 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1220 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1221 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1225 fscal = _mm_andnot_ps(dummy_mask,fscal);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_ps(fscal,dx20);
1229 ty = _mm_mul_ps(fscal,dy20);
1230 tz = _mm_mul_ps(fscal,dz20);
1232 /* Update vectorial force */
1233 fix2 = _mm_add_ps(fix2,tx);
1234 fiy2 = _mm_add_ps(fiy2,ty);
1235 fiz2 = _mm_add_ps(fiz2,tz);
1237 fjx0 = _mm_add_ps(fjx0,tx);
1238 fjy0 = _mm_add_ps(fjy0,ty);
1239 fjz0 = _mm_add_ps(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 r30 = _mm_mul_ps(rsq30,rinv30);
1246 r30 = _mm_andnot_ps(dummy_mask,r30);
1248 /* Compute parameters for interactions between i and j atoms */
1249 qq30 = _mm_mul_ps(iq3,jq0);
1251 /* EWALD ELECTROSTATICS */
1253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254 ewrt = _mm_mul_ps(r30,ewtabscale);
1255 ewitab = _mm_cvttps_epi32(ewrt);
1256 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1257 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1258 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1260 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1261 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1265 fscal = _mm_andnot_ps(dummy_mask,fscal);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm_mul_ps(fscal,dx30);
1269 ty = _mm_mul_ps(fscal,dy30);
1270 tz = _mm_mul_ps(fscal,dz30);
1272 /* Update vectorial force */
1273 fix3 = _mm_add_ps(fix3,tx);
1274 fiy3 = _mm_add_ps(fiy3,ty);
1275 fiz3 = _mm_add_ps(fiz3,tz);
1277 fjx0 = _mm_add_ps(fjx0,tx);
1278 fjy0 = _mm_add_ps(fjy0,ty);
1279 fjz0 = _mm_add_ps(fjz0,tz);
1281 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1282 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1283 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1284 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1286 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1288 /* Inner loop uses 138 flops */
1291 /* End of innermost loop */
1293 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1294 f+i_coord_offset,fshift+i_shift_offset);
1296 /* Increment number of inner iterations */
1297 inneriter += j_index_end - j_index_start;
1299 /* Outer loop uses 24 flops */
1302 /* Increment number of outer iterations */
1305 /* Update outer/inner flops */
1307 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138);