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_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
76 __m128 dummy_mask,cutoff_mask;
77 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
78 __m128 one = _mm_set1_ps(1.0);
79 __m128 two = _mm_set1_ps(2.0);
85 jindex = nlist->jindex;
87 shiftidx = nlist->shift;
89 shiftvec = fr->shift_vec[0];
90 fshift = fr->fshift[0];
91 facel = _mm_set1_ps(fr->epsfac);
92 charge = mdatoms->chargeA;
94 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
95 ewtab = fr->ic->tabq_coul_FDV0;
96 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
97 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
99 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
100 rcutoff_scalar = fr->rcoulomb;
101 rcutoff = _mm_set1_ps(rcutoff_scalar);
102 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
104 /* Avoid stupid compiler warnings */
105 jnrA = jnrB = jnrC = jnrD = 0;
114 /* Start outer loop over neighborlists */
115 for(iidx=0; iidx<nri; iidx++)
117 /* Load shift vector for this list */
118 i_shift_offset = DIM*shiftidx[iidx];
119 shX = shiftvec[i_shift_offset+XX];
120 shY = shiftvec[i_shift_offset+YY];
121 shZ = shiftvec[i_shift_offset+ZZ];
123 /* Load limits for loop over neighbors */
124 j_index_start = jindex[iidx];
125 j_index_end = jindex[iidx+1];
127 /* Get outer coordinate index */
129 i_coord_offset = DIM*inr;
131 /* Load i particle coords and add shift vector */
132 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
133 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
134 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
136 fix0 = _mm_setzero_ps();
137 fiy0 = _mm_setzero_ps();
138 fiz0 = _mm_setzero_ps();
140 /* Load parameters for i particles */
141 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
143 /* Reset potential sums */
144 velecsum = _mm_setzero_ps();
146 /* Start inner kernel loop */
147 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
150 /* Get j neighbor index, and coordinate index */
156 j_coord_offsetA = DIM*jnrA;
157 j_coord_offsetB = DIM*jnrB;
158 j_coord_offsetC = DIM*jnrC;
159 j_coord_offsetD = DIM*jnrD;
161 /* load j atom coordinates */
162 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
163 x+j_coord_offsetC,x+j_coord_offsetD,
166 /* Calculate displacement vector */
167 dx00 = _mm_sub_ps(ix0,jx0);
168 dy00 = _mm_sub_ps(iy0,jy0);
169 dz00 = _mm_sub_ps(iz0,jz0);
171 /* Calculate squared distance and things based on it */
172 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
174 rinv00 = gmx_mm_invsqrt_ps(rsq00);
176 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
178 /* Load parameters for j particles */
179 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
180 charge+jnrC+0,charge+jnrD+0);
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
186 if (gmx_mm_any_lt(rsq00,rcutoff2))
189 r00 = _mm_mul_ps(rsq00,rinv00);
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_ps(iq0,jq0);
194 /* EWALD ELECTROSTATICS */
196 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
197 ewrt = _mm_mul_ps(r00,ewtabscale);
198 ewitab = _mm_cvttps_epi32(ewrt);
199 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
200 ewitab = _mm_slli_epi32(ewitab,2);
201 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
202 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
203 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
204 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
205 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
206 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
207 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
208 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
209 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
211 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
213 /* Update potential sum for this i atom from the interaction with this j atom. */
214 velec = _mm_and_ps(velec,cutoff_mask);
215 velecsum = _mm_add_ps(velecsum,velec);
219 fscal = _mm_and_ps(fscal,cutoff_mask);
221 /* Calculate temporary vectorial force */
222 tx = _mm_mul_ps(fscal,dx00);
223 ty = _mm_mul_ps(fscal,dy00);
224 tz = _mm_mul_ps(fscal,dz00);
226 /* Update vectorial force */
227 fix0 = _mm_add_ps(fix0,tx);
228 fiy0 = _mm_add_ps(fiy0,ty);
229 fiz0 = _mm_add_ps(fiz0,tz);
231 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
232 f+j_coord_offsetC,f+j_coord_offsetD,
237 /* Inner loop uses 46 flops */
243 /* Get j neighbor index, and coordinate index */
249 /* Sign of each element will be negative for non-real atoms.
250 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
251 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
253 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
254 jnrA = (jnrA>=0) ? jnrA : 0;
255 jnrB = (jnrB>=0) ? jnrB : 0;
256 jnrC = (jnrC>=0) ? jnrC : 0;
257 jnrD = (jnrD>=0) ? jnrD : 0;
259 j_coord_offsetA = DIM*jnrA;
260 j_coord_offsetB = DIM*jnrB;
261 j_coord_offsetC = DIM*jnrC;
262 j_coord_offsetD = DIM*jnrD;
264 /* load j atom coordinates */
265 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
266 x+j_coord_offsetC,x+j_coord_offsetD,
269 /* Calculate displacement vector */
270 dx00 = _mm_sub_ps(ix0,jx0);
271 dy00 = _mm_sub_ps(iy0,jy0);
272 dz00 = _mm_sub_ps(iz0,jz0);
274 /* Calculate squared distance and things based on it */
275 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
277 rinv00 = gmx_mm_invsqrt_ps(rsq00);
279 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
281 /* Load parameters for j particles */
282 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
283 charge+jnrC+0,charge+jnrD+0);
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 if (gmx_mm_any_lt(rsq00,rcutoff2))
292 r00 = _mm_mul_ps(rsq00,rinv00);
293 r00 = _mm_andnot_ps(dummy_mask,r00);
295 /* Compute parameters for interactions between i and j atoms */
296 qq00 = _mm_mul_ps(iq0,jq0);
298 /* EWALD ELECTROSTATICS */
300 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
301 ewrt = _mm_mul_ps(r00,ewtabscale);
302 ewitab = _mm_cvttps_epi32(ewrt);
303 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
304 ewitab = _mm_slli_epi32(ewitab,2);
305 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
306 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
307 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
308 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
309 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
310 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
311 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
312 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
313 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
315 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _mm_and_ps(velec,cutoff_mask);
319 velec = _mm_andnot_ps(dummy_mask,velec);
320 velecsum = _mm_add_ps(velecsum,velec);
324 fscal = _mm_and_ps(fscal,cutoff_mask);
326 fscal = _mm_andnot_ps(dummy_mask,fscal);
328 /* Calculate temporary vectorial force */
329 tx = _mm_mul_ps(fscal,dx00);
330 ty = _mm_mul_ps(fscal,dy00);
331 tz = _mm_mul_ps(fscal,dz00);
333 /* Update vectorial force */
334 fix0 = _mm_add_ps(fix0,tx);
335 fiy0 = _mm_add_ps(fiy0,ty);
336 fiz0 = _mm_add_ps(fiz0,tz);
338 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
339 f+j_coord_offsetC,f+j_coord_offsetD,
344 /* Inner loop uses 47 flops */
347 /* End of innermost loop */
349 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
350 f+i_coord_offset,fshift+i_shift_offset);
353 /* Update potential energies */
354 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
356 /* Increment number of inner iterations */
357 inneriter += j_index_end - j_index_start;
359 /* Outer loop uses 11 flops */
362 /* Increment number of outer iterations */
365 /* Update outer/inner flops */
367 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*11 + inneriter*47);
370 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse2_single
371 * Electrostatics interaction: Ewald
372 * VdW interaction: None
373 * Geometry: Particle-Particle
374 * Calculate force/pot: Force
377 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_sse2_single
378 (t_nblist * gmx_restrict nlist,
379 rvec * gmx_restrict xx,
380 rvec * gmx_restrict ff,
381 t_forcerec * gmx_restrict fr,
382 t_mdatoms * gmx_restrict mdatoms,
383 nb_kernel_data_t * gmx_restrict kernel_data,
384 t_nrnb * gmx_restrict nrnb)
386 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
387 * just 0 for non-waters.
388 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
389 * jnr indices corresponding to data put in the four positions in the SIMD register.
391 int i_shift_offset,i_coord_offset,outeriter,inneriter;
392 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
393 int jnrA,jnrB,jnrC,jnrD;
394 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
395 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
396 real shX,shY,shZ,rcutoff_scalar;
397 real *shiftvec,*fshift,*x,*f;
398 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
400 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
401 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
402 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
403 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
404 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
407 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
409 __m128 dummy_mask,cutoff_mask;
410 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
411 __m128 one = _mm_set1_ps(1.0);
412 __m128 two = _mm_set1_ps(2.0);
418 jindex = nlist->jindex;
420 shiftidx = nlist->shift;
422 shiftvec = fr->shift_vec[0];
423 fshift = fr->fshift[0];
424 facel = _mm_set1_ps(fr->epsfac);
425 charge = mdatoms->chargeA;
427 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
428 ewtab = fr->ic->tabq_coul_F;
429 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
430 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
432 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
433 rcutoff_scalar = fr->rcoulomb;
434 rcutoff = _mm_set1_ps(rcutoff_scalar);
435 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
437 /* Avoid stupid compiler warnings */
438 jnrA = jnrB = jnrC = jnrD = 0;
447 /* Start outer loop over neighborlists */
448 for(iidx=0; iidx<nri; iidx++)
450 /* Load shift vector for this list */
451 i_shift_offset = DIM*shiftidx[iidx];
452 shX = shiftvec[i_shift_offset+XX];
453 shY = shiftvec[i_shift_offset+YY];
454 shZ = shiftvec[i_shift_offset+ZZ];
456 /* Load limits for loop over neighbors */
457 j_index_start = jindex[iidx];
458 j_index_end = jindex[iidx+1];
460 /* Get outer coordinate index */
462 i_coord_offset = DIM*inr;
464 /* Load i particle coords and add shift vector */
465 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
466 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
467 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
469 fix0 = _mm_setzero_ps();
470 fiy0 = _mm_setzero_ps();
471 fiz0 = _mm_setzero_ps();
473 /* Load parameters for i particles */
474 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
476 /* Start inner kernel loop */
477 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
480 /* Get j neighbor index, and coordinate index */
486 j_coord_offsetA = DIM*jnrA;
487 j_coord_offsetB = DIM*jnrB;
488 j_coord_offsetC = DIM*jnrC;
489 j_coord_offsetD = DIM*jnrD;
491 /* load j atom coordinates */
492 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
493 x+j_coord_offsetC,x+j_coord_offsetD,
496 /* Calculate displacement vector */
497 dx00 = _mm_sub_ps(ix0,jx0);
498 dy00 = _mm_sub_ps(iy0,jy0);
499 dz00 = _mm_sub_ps(iz0,jz0);
501 /* Calculate squared distance and things based on it */
502 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
504 rinv00 = gmx_mm_invsqrt_ps(rsq00);
506 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
508 /* Load parameters for j particles */
509 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
510 charge+jnrC+0,charge+jnrD+0);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq00,rcutoff2))
519 r00 = _mm_mul_ps(rsq00,rinv00);
521 /* Compute parameters for interactions between i and j atoms */
522 qq00 = _mm_mul_ps(iq0,jq0);
524 /* EWALD ELECTROSTATICS */
526 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
527 ewrt = _mm_mul_ps(r00,ewtabscale);
528 ewitab = _mm_cvttps_epi32(ewrt);
529 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
530 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
531 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
533 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
534 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
536 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
540 fscal = _mm_and_ps(fscal,cutoff_mask);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_ps(fscal,dx00);
544 ty = _mm_mul_ps(fscal,dy00);
545 tz = _mm_mul_ps(fscal,dz00);
547 /* Update vectorial force */
548 fix0 = _mm_add_ps(fix0,tx);
549 fiy0 = _mm_add_ps(fiy0,ty);
550 fiz0 = _mm_add_ps(fiz0,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 /* Inner loop uses 39 flops */
564 /* Get j neighbor index, and coordinate index */
570 /* Sign of each element will be negative for non-real atoms.
571 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
572 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
574 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
575 jnrA = (jnrA>=0) ? jnrA : 0;
576 jnrB = (jnrB>=0) ? jnrB : 0;
577 jnrC = (jnrC>=0) ? jnrC : 0;
578 jnrD = (jnrD>=0) ? jnrD : 0;
580 j_coord_offsetA = DIM*jnrA;
581 j_coord_offsetB = DIM*jnrB;
582 j_coord_offsetC = DIM*jnrC;
583 j_coord_offsetD = DIM*jnrD;
585 /* load j atom coordinates */
586 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
587 x+j_coord_offsetC,x+j_coord_offsetD,
590 /* Calculate displacement vector */
591 dx00 = _mm_sub_ps(ix0,jx0);
592 dy00 = _mm_sub_ps(iy0,jy0);
593 dz00 = _mm_sub_ps(iz0,jz0);
595 /* Calculate squared distance and things based on it */
596 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
598 rinv00 = gmx_mm_invsqrt_ps(rsq00);
600 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
602 /* Load parameters for j particles */
603 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
604 charge+jnrC+0,charge+jnrD+0);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 if (gmx_mm_any_lt(rsq00,rcutoff2))
613 r00 = _mm_mul_ps(rsq00,rinv00);
614 r00 = _mm_andnot_ps(dummy_mask,r00);
616 /* Compute parameters for interactions between i and j atoms */
617 qq00 = _mm_mul_ps(iq0,jq0);
619 /* EWALD ELECTROSTATICS */
621 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
622 ewrt = _mm_mul_ps(r00,ewtabscale);
623 ewitab = _mm_cvttps_epi32(ewrt);
624 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
625 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
626 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
628 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
629 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
631 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
635 fscal = _mm_and_ps(fscal,cutoff_mask);
637 fscal = _mm_andnot_ps(dummy_mask,fscal);
639 /* Calculate temporary vectorial force */
640 tx = _mm_mul_ps(fscal,dx00);
641 ty = _mm_mul_ps(fscal,dy00);
642 tz = _mm_mul_ps(fscal,dz00);
644 /* Update vectorial force */
645 fix0 = _mm_add_ps(fix0,tx);
646 fiy0 = _mm_add_ps(fiy0,ty);
647 fiz0 = _mm_add_ps(fiz0,tz);
649 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
650 f+j_coord_offsetC,f+j_coord_offsetD,
655 /* Inner loop uses 40 flops */
658 /* End of innermost loop */
660 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
661 f+i_coord_offset,fshift+i_shift_offset);
663 /* Increment number of inner iterations */
664 inneriter += j_index_end - j_index_start;
666 /* Outer loop uses 10 flops */
669 /* Increment number of outer iterations */
672 /* Update outer/inner flops */
674 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*10 + inneriter*40);