2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomW4P1_VF_sse2_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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
75 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
76 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
77 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_ps(fr->epsfac);
98 charge = mdatoms->chargeA;
100 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
101 ewtab = fr->ic->tabq_coul_FDV0;
102 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
103 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
105 /* Setup water-specific parameters */
106 inr = nlist->iinr[0];
107 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
108 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
109 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
111 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
112 rcutoff_scalar = fr->rcoulomb;
113 rcutoff = _mm_set1_ps(rcutoff_scalar);
114 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
116 /* Avoid stupid compiler warnings */
117 jnrA = jnrB = jnrC = jnrD = 0;
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
131 shX = shiftvec[i_shift_offset+XX];
132 shY = shiftvec[i_shift_offset+YY];
133 shZ = shiftvec[i_shift_offset+ZZ];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
145 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
146 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
147 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
148 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
149 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
150 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
151 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
152 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
154 fix1 = _mm_setzero_ps();
155 fiy1 = _mm_setzero_ps();
156 fiz1 = _mm_setzero_ps();
157 fix2 = _mm_setzero_ps();
158 fiy2 = _mm_setzero_ps();
159 fiz2 = _mm_setzero_ps();
160 fix3 = _mm_setzero_ps();
161 fiy3 = _mm_setzero_ps();
162 fiz3 = _mm_setzero_ps();
164 /* Reset potential sums */
165 velecsum = _mm_setzero_ps();
167 /* Start inner kernel loop */
168 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
171 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
179 j_coord_offsetC = DIM*jnrC;
180 j_coord_offsetD = DIM*jnrD;
182 /* load j atom coordinates */
183 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
184 x+j_coord_offsetC,x+j_coord_offsetD,
187 /* Calculate displacement vector */
188 dx10 = _mm_sub_ps(ix1,jx0);
189 dy10 = _mm_sub_ps(iy1,jy0);
190 dz10 = _mm_sub_ps(iz1,jz0);
191 dx20 = _mm_sub_ps(ix2,jx0);
192 dy20 = _mm_sub_ps(iy2,jy0);
193 dz20 = _mm_sub_ps(iz2,jz0);
194 dx30 = _mm_sub_ps(ix3,jx0);
195 dy30 = _mm_sub_ps(iy3,jy0);
196 dz30 = _mm_sub_ps(iz3,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
200 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
201 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
203 rinv10 = gmx_mm_invsqrt_ps(rsq10);
204 rinv20 = gmx_mm_invsqrt_ps(rsq20);
205 rinv30 = gmx_mm_invsqrt_ps(rsq30);
207 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
208 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
209 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
211 /* Load parameters for j particles */
212 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0);
215 /**************************
216 * CALCULATE INTERACTIONS *
217 **************************/
219 if (gmx_mm_any_lt(rsq10,rcutoff2))
222 r10 = _mm_mul_ps(rsq10,rinv10);
224 /* Compute parameters for interactions between i and j atoms */
225 qq10 = _mm_mul_ps(iq1,jq0);
227 /* EWALD ELECTROSTATICS */
229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
230 ewrt = _mm_mul_ps(r10,ewtabscale);
231 ewitab = _mm_cvttps_epi32(ewrt);
232 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
233 ewitab = _mm_slli_epi32(ewitab,2);
234 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
235 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
236 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
237 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
238 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
239 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
240 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
241 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
242 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
244 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velec = _mm_and_ps(velec,cutoff_mask);
248 velecsum = _mm_add_ps(velecsum,velec);
252 fscal = _mm_and_ps(fscal,cutoff_mask);
254 /* Calculate temporary vectorial force */
255 tx = _mm_mul_ps(fscal,dx10);
256 ty = _mm_mul_ps(fscal,dy10);
257 tz = _mm_mul_ps(fscal,dz10);
259 /* Update vectorial force */
260 fix1 = _mm_add_ps(fix1,tx);
261 fiy1 = _mm_add_ps(fiy1,ty);
262 fiz1 = _mm_add_ps(fiz1,tz);
264 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
265 f+j_coord_offsetC,f+j_coord_offsetD,
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 if (gmx_mm_any_lt(rsq20,rcutoff2))
277 r20 = _mm_mul_ps(rsq20,rinv20);
279 /* Compute parameters for interactions between i and j atoms */
280 qq20 = _mm_mul_ps(iq2,jq0);
282 /* EWALD ELECTROSTATICS */
284 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
285 ewrt = _mm_mul_ps(r20,ewtabscale);
286 ewitab = _mm_cvttps_epi32(ewrt);
287 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
288 ewitab = _mm_slli_epi32(ewitab,2);
289 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
290 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
291 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
292 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
293 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
294 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
295 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
296 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
297 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
299 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velec = _mm_and_ps(velec,cutoff_mask);
303 velecsum = _mm_add_ps(velecsum,velec);
307 fscal = _mm_and_ps(fscal,cutoff_mask);
309 /* Calculate temporary vectorial force */
310 tx = _mm_mul_ps(fscal,dx20);
311 ty = _mm_mul_ps(fscal,dy20);
312 tz = _mm_mul_ps(fscal,dz20);
314 /* Update vectorial force */
315 fix2 = _mm_add_ps(fix2,tx);
316 fiy2 = _mm_add_ps(fiy2,ty);
317 fiz2 = _mm_add_ps(fiz2,tz);
319 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
320 f+j_coord_offsetC,f+j_coord_offsetD,
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 if (gmx_mm_any_lt(rsq30,rcutoff2))
332 r30 = _mm_mul_ps(rsq30,rinv30);
334 /* Compute parameters for interactions between i and j atoms */
335 qq30 = _mm_mul_ps(iq3,jq0);
337 /* EWALD ELECTROSTATICS */
339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
340 ewrt = _mm_mul_ps(r30,ewtabscale);
341 ewitab = _mm_cvttps_epi32(ewrt);
342 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
343 ewitab = _mm_slli_epi32(ewitab,2);
344 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
345 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
346 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
347 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
348 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
349 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
350 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
351 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
352 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
354 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _mm_and_ps(velec,cutoff_mask);
358 velecsum = _mm_add_ps(velecsum,velec);
362 fscal = _mm_and_ps(fscal,cutoff_mask);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_ps(fscal,dx30);
366 ty = _mm_mul_ps(fscal,dy30);
367 tz = _mm_mul_ps(fscal,dz30);
369 /* Update vectorial force */
370 fix3 = _mm_add_ps(fix3,tx);
371 fiy3 = _mm_add_ps(fiy3,ty);
372 fiz3 = _mm_add_ps(fiz3,tz);
374 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
375 f+j_coord_offsetC,f+j_coord_offsetD,
380 /* Inner loop uses 138 flops */
386 /* Get j neighbor index, and coordinate index */
392 /* Sign of each element will be negative for non-real atoms.
393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
394 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
396 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
397 jnrA = (jnrA>=0) ? jnrA : 0;
398 jnrB = (jnrB>=0) ? jnrB : 0;
399 jnrC = (jnrC>=0) ? jnrC : 0;
400 jnrD = (jnrD>=0) ? jnrD : 0;
402 j_coord_offsetA = DIM*jnrA;
403 j_coord_offsetB = DIM*jnrB;
404 j_coord_offsetC = DIM*jnrC;
405 j_coord_offsetD = DIM*jnrD;
407 /* load j atom coordinates */
408 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
409 x+j_coord_offsetC,x+j_coord_offsetD,
412 /* Calculate displacement vector */
413 dx10 = _mm_sub_ps(ix1,jx0);
414 dy10 = _mm_sub_ps(iy1,jy0);
415 dz10 = _mm_sub_ps(iz1,jz0);
416 dx20 = _mm_sub_ps(ix2,jx0);
417 dy20 = _mm_sub_ps(iy2,jy0);
418 dz20 = _mm_sub_ps(iz2,jz0);
419 dx30 = _mm_sub_ps(ix3,jx0);
420 dy30 = _mm_sub_ps(iy3,jy0);
421 dz30 = _mm_sub_ps(iz3,jz0);
423 /* Calculate squared distance and things based on it */
424 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
425 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
426 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
428 rinv10 = gmx_mm_invsqrt_ps(rsq10);
429 rinv20 = gmx_mm_invsqrt_ps(rsq20);
430 rinv30 = gmx_mm_invsqrt_ps(rsq30);
432 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
433 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
434 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
436 /* Load parameters for j particles */
437 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
438 charge+jnrC+0,charge+jnrD+0);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 if (gmx_mm_any_lt(rsq10,rcutoff2))
447 r10 = _mm_mul_ps(rsq10,rinv10);
448 r10 = _mm_andnot_ps(dummy_mask,r10);
450 /* Compute parameters for interactions between i and j atoms */
451 qq10 = _mm_mul_ps(iq1,jq0);
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm_mul_ps(r10,ewtabscale);
457 ewitab = _mm_cvttps_epi32(ewrt);
458 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
462 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
463 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
464 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
465 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
466 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
467 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
468 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
470 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velec = _mm_and_ps(velec,cutoff_mask);
474 velec = _mm_andnot_ps(dummy_mask,velec);
475 velecsum = _mm_add_ps(velecsum,velec);
479 fscal = _mm_and_ps(fscal,cutoff_mask);
481 fscal = _mm_andnot_ps(dummy_mask,fscal);
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_ps(fscal,dx10);
485 ty = _mm_mul_ps(fscal,dy10);
486 tz = _mm_mul_ps(fscal,dz10);
488 /* Update vectorial force */
489 fix1 = _mm_add_ps(fix1,tx);
490 fiy1 = _mm_add_ps(fiy1,ty);
491 fiz1 = _mm_add_ps(fiz1,tz);
493 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
494 f+j_coord_offsetC,f+j_coord_offsetD,
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm_any_lt(rsq20,rcutoff2))
506 r20 = _mm_mul_ps(rsq20,rinv20);
507 r20 = _mm_andnot_ps(dummy_mask,r20);
509 /* Compute parameters for interactions between i and j atoms */
510 qq20 = _mm_mul_ps(iq2,jq0);
512 /* EWALD ELECTROSTATICS */
514 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
515 ewrt = _mm_mul_ps(r20,ewtabscale);
516 ewitab = _mm_cvttps_epi32(ewrt);
517 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
518 ewitab = _mm_slli_epi32(ewitab,2);
519 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
520 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
521 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
522 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
523 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
524 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
525 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
526 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
527 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
529 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velec = _mm_and_ps(velec,cutoff_mask);
533 velec = _mm_andnot_ps(dummy_mask,velec);
534 velecsum = _mm_add_ps(velecsum,velec);
538 fscal = _mm_and_ps(fscal,cutoff_mask);
540 fscal = _mm_andnot_ps(dummy_mask,fscal);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_ps(fscal,dx20);
544 ty = _mm_mul_ps(fscal,dy20);
545 tz = _mm_mul_ps(fscal,dz20);
547 /* Update vectorial force */
548 fix2 = _mm_add_ps(fix2,tx);
549 fiy2 = _mm_add_ps(fiy2,ty);
550 fiz2 = _mm_add_ps(fiz2,tz);
552 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
553 f+j_coord_offsetC,f+j_coord_offsetD,
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq30,rcutoff2))
565 r30 = _mm_mul_ps(rsq30,rinv30);
566 r30 = _mm_andnot_ps(dummy_mask,r30);
568 /* Compute parameters for interactions between i and j atoms */
569 qq30 = _mm_mul_ps(iq3,jq0);
571 /* EWALD ELECTROSTATICS */
573 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
574 ewrt = _mm_mul_ps(r30,ewtabscale);
575 ewitab = _mm_cvttps_epi32(ewrt);
576 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
577 ewitab = _mm_slli_epi32(ewitab,2);
578 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
579 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
580 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
581 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
582 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
583 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
584 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
585 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
586 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
588 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
590 /* Update potential sum for this i atom from the interaction with this j atom. */
591 velec = _mm_and_ps(velec,cutoff_mask);
592 velec = _mm_andnot_ps(dummy_mask,velec);
593 velecsum = _mm_add_ps(velecsum,velec);
597 fscal = _mm_and_ps(fscal,cutoff_mask);
599 fscal = _mm_andnot_ps(dummy_mask,fscal);
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_ps(fscal,dx30);
603 ty = _mm_mul_ps(fscal,dy30);
604 tz = _mm_mul_ps(fscal,dz30);
606 /* Update vectorial force */
607 fix3 = _mm_add_ps(fix3,tx);
608 fiy3 = _mm_add_ps(fiy3,ty);
609 fiz3 = _mm_add_ps(fiz3,tz);
611 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
612 f+j_coord_offsetC,f+j_coord_offsetD,
617 /* Inner loop uses 141 flops */
620 /* End of innermost loop */
622 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
623 f+i_coord_offset+DIM,fshift+i_shift_offset);
626 /* Update potential energies */
627 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
629 /* Increment number of inner iterations */
630 inneriter += j_index_end - j_index_start;
632 /* Outer loop uses 28 flops */
635 /* Increment number of outer iterations */
638 /* Update outer/inner flops */
640 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*28 + inneriter*141);
643 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_sse2_single
644 * Electrostatics interaction: Ewald
645 * VdW interaction: None
646 * Geometry: Water4-Particle
647 * Calculate force/pot: Force
650 nb_kernel_ElecEwSh_VdwNone_GeomW4P1_F_sse2_single
651 (t_nblist * gmx_restrict nlist,
652 rvec * gmx_restrict xx,
653 rvec * gmx_restrict ff,
654 t_forcerec * gmx_restrict fr,
655 t_mdatoms * gmx_restrict mdatoms,
656 nb_kernel_data_t * gmx_restrict kernel_data,
657 t_nrnb * gmx_restrict nrnb)
659 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
660 * just 0 for non-waters.
661 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
662 * jnr indices corresponding to data put in the four positions in the SIMD register.
664 int i_shift_offset,i_coord_offset,outeriter,inneriter;
665 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
666 int jnrA,jnrB,jnrC,jnrD;
667 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
668 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
669 real shX,shY,shZ,rcutoff_scalar;
670 real *shiftvec,*fshift,*x,*f;
671 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
673 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
675 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
677 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
678 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
679 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
680 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
681 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
682 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
683 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
686 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
688 __m128 dummy_mask,cutoff_mask;
689 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
690 __m128 one = _mm_set1_ps(1.0);
691 __m128 two = _mm_set1_ps(2.0);
697 jindex = nlist->jindex;
699 shiftidx = nlist->shift;
701 shiftvec = fr->shift_vec[0];
702 fshift = fr->fshift[0];
703 facel = _mm_set1_ps(fr->epsfac);
704 charge = mdatoms->chargeA;
706 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
707 ewtab = fr->ic->tabq_coul_F;
708 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
709 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
711 /* Setup water-specific parameters */
712 inr = nlist->iinr[0];
713 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
714 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
715 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
717 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
718 rcutoff_scalar = fr->rcoulomb;
719 rcutoff = _mm_set1_ps(rcutoff_scalar);
720 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
722 /* Avoid stupid compiler warnings */
723 jnrA = jnrB = jnrC = jnrD = 0;
732 /* Start outer loop over neighborlists */
733 for(iidx=0; iidx<nri; iidx++)
735 /* Load shift vector for this list */
736 i_shift_offset = DIM*shiftidx[iidx];
737 shX = shiftvec[i_shift_offset+XX];
738 shY = shiftvec[i_shift_offset+YY];
739 shZ = shiftvec[i_shift_offset+ZZ];
741 /* Load limits for loop over neighbors */
742 j_index_start = jindex[iidx];
743 j_index_end = jindex[iidx+1];
745 /* Get outer coordinate index */
747 i_coord_offset = DIM*inr;
749 /* Load i particle coords and add shift vector */
750 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
751 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
752 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
753 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
754 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
755 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
756 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
757 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
758 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
760 fix1 = _mm_setzero_ps();
761 fiy1 = _mm_setzero_ps();
762 fiz1 = _mm_setzero_ps();
763 fix2 = _mm_setzero_ps();
764 fiy2 = _mm_setzero_ps();
765 fiz2 = _mm_setzero_ps();
766 fix3 = _mm_setzero_ps();
767 fiy3 = _mm_setzero_ps();
768 fiz3 = _mm_setzero_ps();
770 /* Start inner kernel loop */
771 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
774 /* Get j neighbor index, and coordinate index */
780 j_coord_offsetA = DIM*jnrA;
781 j_coord_offsetB = DIM*jnrB;
782 j_coord_offsetC = DIM*jnrC;
783 j_coord_offsetD = DIM*jnrD;
785 /* load j atom coordinates */
786 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
787 x+j_coord_offsetC,x+j_coord_offsetD,
790 /* Calculate displacement vector */
791 dx10 = _mm_sub_ps(ix1,jx0);
792 dy10 = _mm_sub_ps(iy1,jy0);
793 dz10 = _mm_sub_ps(iz1,jz0);
794 dx20 = _mm_sub_ps(ix2,jx0);
795 dy20 = _mm_sub_ps(iy2,jy0);
796 dz20 = _mm_sub_ps(iz2,jz0);
797 dx30 = _mm_sub_ps(ix3,jx0);
798 dy30 = _mm_sub_ps(iy3,jy0);
799 dz30 = _mm_sub_ps(iz3,jz0);
801 /* Calculate squared distance and things based on it */
802 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
803 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
804 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
806 rinv10 = gmx_mm_invsqrt_ps(rsq10);
807 rinv20 = gmx_mm_invsqrt_ps(rsq20);
808 rinv30 = gmx_mm_invsqrt_ps(rsq30);
810 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
811 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
812 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
814 /* Load parameters for j particles */
815 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
816 charge+jnrC+0,charge+jnrD+0);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 if (gmx_mm_any_lt(rsq10,rcutoff2))
825 r10 = _mm_mul_ps(rsq10,rinv10);
827 /* Compute parameters for interactions between i and j atoms */
828 qq10 = _mm_mul_ps(iq1,jq0);
830 /* EWALD ELECTROSTATICS */
832 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
833 ewrt = _mm_mul_ps(r10,ewtabscale);
834 ewitab = _mm_cvttps_epi32(ewrt);
835 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
836 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
837 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
839 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
840 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
842 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
846 fscal = _mm_and_ps(fscal,cutoff_mask);
848 /* Calculate temporary vectorial force */
849 tx = _mm_mul_ps(fscal,dx10);
850 ty = _mm_mul_ps(fscal,dy10);
851 tz = _mm_mul_ps(fscal,dz10);
853 /* Update vectorial force */
854 fix1 = _mm_add_ps(fix1,tx);
855 fiy1 = _mm_add_ps(fiy1,ty);
856 fiz1 = _mm_add_ps(fiz1,tz);
858 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
859 f+j_coord_offsetC,f+j_coord_offsetD,
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 if (gmx_mm_any_lt(rsq20,rcutoff2))
871 r20 = _mm_mul_ps(rsq20,rinv20);
873 /* Compute parameters for interactions between i and j atoms */
874 qq20 = _mm_mul_ps(iq2,jq0);
876 /* EWALD ELECTROSTATICS */
878 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
879 ewrt = _mm_mul_ps(r20,ewtabscale);
880 ewitab = _mm_cvttps_epi32(ewrt);
881 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
882 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
883 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
885 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
886 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
888 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
892 fscal = _mm_and_ps(fscal,cutoff_mask);
894 /* Calculate temporary vectorial force */
895 tx = _mm_mul_ps(fscal,dx20);
896 ty = _mm_mul_ps(fscal,dy20);
897 tz = _mm_mul_ps(fscal,dz20);
899 /* Update vectorial force */
900 fix2 = _mm_add_ps(fix2,tx);
901 fiy2 = _mm_add_ps(fiy2,ty);
902 fiz2 = _mm_add_ps(fiz2,tz);
904 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
905 f+j_coord_offsetC,f+j_coord_offsetD,
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
914 if (gmx_mm_any_lt(rsq30,rcutoff2))
917 r30 = _mm_mul_ps(rsq30,rinv30);
919 /* Compute parameters for interactions between i and j atoms */
920 qq30 = _mm_mul_ps(iq3,jq0);
922 /* EWALD ELECTROSTATICS */
924 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
925 ewrt = _mm_mul_ps(r30,ewtabscale);
926 ewitab = _mm_cvttps_epi32(ewrt);
927 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
928 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
929 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
931 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
932 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
934 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
938 fscal = _mm_and_ps(fscal,cutoff_mask);
940 /* Calculate temporary vectorial force */
941 tx = _mm_mul_ps(fscal,dx30);
942 ty = _mm_mul_ps(fscal,dy30);
943 tz = _mm_mul_ps(fscal,dz30);
945 /* Update vectorial force */
946 fix3 = _mm_add_ps(fix3,tx);
947 fiy3 = _mm_add_ps(fiy3,ty);
948 fiz3 = _mm_add_ps(fiz3,tz);
950 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
951 f+j_coord_offsetC,f+j_coord_offsetD,
956 /* Inner loop uses 117 flops */
962 /* Get j neighbor index, and coordinate index */
968 /* Sign of each element will be negative for non-real atoms.
969 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
970 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
972 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
973 jnrA = (jnrA>=0) ? jnrA : 0;
974 jnrB = (jnrB>=0) ? jnrB : 0;
975 jnrC = (jnrC>=0) ? jnrC : 0;
976 jnrD = (jnrD>=0) ? jnrD : 0;
978 j_coord_offsetA = DIM*jnrA;
979 j_coord_offsetB = DIM*jnrB;
980 j_coord_offsetC = DIM*jnrC;
981 j_coord_offsetD = DIM*jnrD;
983 /* load j atom coordinates */
984 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
985 x+j_coord_offsetC,x+j_coord_offsetD,
988 /* Calculate displacement vector */
989 dx10 = _mm_sub_ps(ix1,jx0);
990 dy10 = _mm_sub_ps(iy1,jy0);
991 dz10 = _mm_sub_ps(iz1,jz0);
992 dx20 = _mm_sub_ps(ix2,jx0);
993 dy20 = _mm_sub_ps(iy2,jy0);
994 dz20 = _mm_sub_ps(iz2,jz0);
995 dx30 = _mm_sub_ps(ix3,jx0);
996 dy30 = _mm_sub_ps(iy3,jy0);
997 dz30 = _mm_sub_ps(iz3,jz0);
999 /* Calculate squared distance and things based on it */
1000 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1001 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1002 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1004 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1005 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1006 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1008 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1009 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1010 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1012 /* Load parameters for j particles */
1013 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1014 charge+jnrC+0,charge+jnrD+0);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 if (gmx_mm_any_lt(rsq10,rcutoff2))
1023 r10 = _mm_mul_ps(rsq10,rinv10);
1024 r10 = _mm_andnot_ps(dummy_mask,r10);
1026 /* Compute parameters for interactions between i and j atoms */
1027 qq10 = _mm_mul_ps(iq1,jq0);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_ps(r10,ewtabscale);
1033 ewitab = _mm_cvttps_epi32(ewrt);
1034 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1035 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1036 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1038 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1039 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1041 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1045 fscal = _mm_and_ps(fscal,cutoff_mask);
1047 fscal = _mm_andnot_ps(dummy_mask,fscal);
1049 /* Calculate temporary vectorial force */
1050 tx = _mm_mul_ps(fscal,dx10);
1051 ty = _mm_mul_ps(fscal,dy10);
1052 tz = _mm_mul_ps(fscal,dz10);
1054 /* Update vectorial force */
1055 fix1 = _mm_add_ps(fix1,tx);
1056 fiy1 = _mm_add_ps(fiy1,ty);
1057 fiz1 = _mm_add_ps(fiz1,tz);
1059 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1060 f+j_coord_offsetC,f+j_coord_offsetD,
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 if (gmx_mm_any_lt(rsq20,rcutoff2))
1072 r20 = _mm_mul_ps(rsq20,rinv20);
1073 r20 = _mm_andnot_ps(dummy_mask,r20);
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq20 = _mm_mul_ps(iq2,jq0);
1078 /* EWALD ELECTROSTATICS */
1080 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1081 ewrt = _mm_mul_ps(r20,ewtabscale);
1082 ewitab = _mm_cvttps_epi32(ewrt);
1083 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1084 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1085 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1087 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1088 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1090 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1094 fscal = _mm_and_ps(fscal,cutoff_mask);
1096 fscal = _mm_andnot_ps(dummy_mask,fscal);
1098 /* Calculate temporary vectorial force */
1099 tx = _mm_mul_ps(fscal,dx20);
1100 ty = _mm_mul_ps(fscal,dy20);
1101 tz = _mm_mul_ps(fscal,dz20);
1103 /* Update vectorial force */
1104 fix2 = _mm_add_ps(fix2,tx);
1105 fiy2 = _mm_add_ps(fiy2,ty);
1106 fiz2 = _mm_add_ps(fiz2,tz);
1108 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1109 f+j_coord_offsetC,f+j_coord_offsetD,
1114 /**************************
1115 * CALCULATE INTERACTIONS *
1116 **************************/
1118 if (gmx_mm_any_lt(rsq30,rcutoff2))
1121 r30 = _mm_mul_ps(rsq30,rinv30);
1122 r30 = _mm_andnot_ps(dummy_mask,r30);
1124 /* Compute parameters for interactions between i and j atoms */
1125 qq30 = _mm_mul_ps(iq3,jq0);
1127 /* EWALD ELECTROSTATICS */
1129 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1130 ewrt = _mm_mul_ps(r30,ewtabscale);
1131 ewitab = _mm_cvttps_epi32(ewrt);
1132 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1133 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1134 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1136 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1137 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1139 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1143 fscal = _mm_and_ps(fscal,cutoff_mask);
1145 fscal = _mm_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_ps(fscal,dx30);
1149 ty = _mm_mul_ps(fscal,dy30);
1150 tz = _mm_mul_ps(fscal,dz30);
1152 /* Update vectorial force */
1153 fix3 = _mm_add_ps(fix3,tx);
1154 fiy3 = _mm_add_ps(fiy3,ty);
1155 fiz3 = _mm_add_ps(fiz3,tz);
1157 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1158 f+j_coord_offsetC,f+j_coord_offsetD,
1163 /* Inner loop uses 120 flops */
1166 /* End of innermost loop */
1168 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1169 f+i_coord_offset+DIM,fshift+i_shift_offset);
1171 /* Increment number of inner iterations */
1172 inneriter += j_index_end - j_index_start;
1174 /* Outer loop uses 27 flops */
1177 /* Increment number of outer iterations */
1180 /* Update outer/inner flops */
1182 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*27 + inneriter*120);