2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_sse2_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128i ifour = _mm_set1_epi32(4);
98 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
118 vftab = kernel_data->table_elec->data;
119 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
124 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
125 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
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();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
184 j_coord_offsetC = DIM*jnrC;
185 j_coord_offsetD = DIM*jnrD;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_ps(ix0,jx0);
194 dy00 = _mm_sub_ps(iy0,jy0);
195 dz00 = _mm_sub_ps(iz0,jz0);
196 dx10 = _mm_sub_ps(ix1,jx0);
197 dy10 = _mm_sub_ps(iy1,jy0);
198 dz10 = _mm_sub_ps(iz1,jz0);
199 dx20 = _mm_sub_ps(ix2,jx0);
200 dy20 = _mm_sub_ps(iy2,jy0);
201 dz20 = _mm_sub_ps(iz2,jz0);
203 /* Calculate squared distance and things based on it */
204 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
205 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
206 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
208 rinv00 = gmx_mm_invsqrt_ps(rsq00);
209 rinv10 = gmx_mm_invsqrt_ps(rsq10);
210 rinv20 = gmx_mm_invsqrt_ps(rsq20);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
214 charge+jnrC+0,charge+jnrD+0);
216 fjx0 = _mm_setzero_ps();
217 fjy0 = _mm_setzero_ps();
218 fjz0 = _mm_setzero_ps();
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 r00 = _mm_mul_ps(rsq00,rinv00);
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _mm_mul_ps(iq0,jq0);
229 /* Calculate table index by multiplying r with table scale and truncate to integer */
230 rt = _mm_mul_ps(r00,vftabscale);
231 vfitab = _mm_cvttps_epi32(rt);
232 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
233 vfitab = _mm_slli_epi32(vfitab,2);
235 /* CUBIC SPLINE TABLE ELECTROSTATICS */
236 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
237 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
238 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
239 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
240 _MM_TRANSPOSE4_PS(Y,F,G,H);
241 Heps = _mm_mul_ps(vfeps,H);
242 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
243 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
244 velec = _mm_mul_ps(qq00,VV);
245 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
246 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
248 /* Update potential sum for this i atom from the interaction with this j atom. */
249 velecsum = _mm_add_ps(velecsum,velec);
253 /* Calculate temporary vectorial force */
254 tx = _mm_mul_ps(fscal,dx00);
255 ty = _mm_mul_ps(fscal,dy00);
256 tz = _mm_mul_ps(fscal,dz00);
258 /* Update vectorial force */
259 fix0 = _mm_add_ps(fix0,tx);
260 fiy0 = _mm_add_ps(fiy0,ty);
261 fiz0 = _mm_add_ps(fiz0,tz);
263 fjx0 = _mm_add_ps(fjx0,tx);
264 fjy0 = _mm_add_ps(fjy0,ty);
265 fjz0 = _mm_add_ps(fjz0,tz);
267 /**************************
268 * CALCULATE INTERACTIONS *
269 **************************/
271 r10 = _mm_mul_ps(rsq10,rinv10);
273 /* Compute parameters for interactions between i and j atoms */
274 qq10 = _mm_mul_ps(iq1,jq0);
276 /* Calculate table index by multiplying r with table scale and truncate to integer */
277 rt = _mm_mul_ps(r10,vftabscale);
278 vfitab = _mm_cvttps_epi32(rt);
279 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
280 vfitab = _mm_slli_epi32(vfitab,2);
282 /* CUBIC SPLINE TABLE ELECTROSTATICS */
283 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
284 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
285 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
286 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
287 _MM_TRANSPOSE4_PS(Y,F,G,H);
288 Heps = _mm_mul_ps(vfeps,H);
289 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
290 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
291 velec = _mm_mul_ps(qq10,VV);
292 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
293 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velecsum = _mm_add_ps(velecsum,velec);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_ps(fscal,dx10);
302 ty = _mm_mul_ps(fscal,dy10);
303 tz = _mm_mul_ps(fscal,dz10);
305 /* Update vectorial force */
306 fix1 = _mm_add_ps(fix1,tx);
307 fiy1 = _mm_add_ps(fiy1,ty);
308 fiz1 = _mm_add_ps(fiz1,tz);
310 fjx0 = _mm_add_ps(fjx0,tx);
311 fjy0 = _mm_add_ps(fjy0,ty);
312 fjz0 = _mm_add_ps(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r20 = _mm_mul_ps(rsq20,rinv20);
320 /* Compute parameters for interactions between i and j atoms */
321 qq20 = _mm_mul_ps(iq2,jq0);
323 /* Calculate table index by multiplying r with table scale and truncate to integer */
324 rt = _mm_mul_ps(r20,vftabscale);
325 vfitab = _mm_cvttps_epi32(rt);
326 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
327 vfitab = _mm_slli_epi32(vfitab,2);
329 /* CUBIC SPLINE TABLE ELECTROSTATICS */
330 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
331 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
332 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
333 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
334 _MM_TRANSPOSE4_PS(Y,F,G,H);
335 Heps = _mm_mul_ps(vfeps,H);
336 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
337 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
338 velec = _mm_mul_ps(qq20,VV);
339 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
340 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_ps(fscal,dx20);
349 ty = _mm_mul_ps(fscal,dy20);
350 tz = _mm_mul_ps(fscal,dz20);
352 /* Update vectorial force */
353 fix2 = _mm_add_ps(fix2,tx);
354 fiy2 = _mm_add_ps(fiy2,ty);
355 fiz2 = _mm_add_ps(fiz2,tz);
357 fjx0 = _mm_add_ps(fjx0,tx);
358 fjy0 = _mm_add_ps(fjy0,ty);
359 fjz0 = _mm_add_ps(fjz0,tz);
361 fjptrA = f+j_coord_offsetA;
362 fjptrB = f+j_coord_offsetB;
363 fjptrC = f+j_coord_offsetC;
364 fjptrD = f+j_coord_offsetD;
366 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
368 /* Inner loop uses 129 flops */
374 /* Get j neighbor index, and coordinate index */
375 jnrlistA = jjnr[jidx];
376 jnrlistB = jjnr[jidx+1];
377 jnrlistC = jjnr[jidx+2];
378 jnrlistD = jjnr[jidx+3];
379 /* Sign of each element will be negative for non-real atoms.
380 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
381 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
383 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
384 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
385 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
386 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
387 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
388 j_coord_offsetA = DIM*jnrA;
389 j_coord_offsetB = DIM*jnrB;
390 j_coord_offsetC = DIM*jnrC;
391 j_coord_offsetD = DIM*jnrD;
393 /* load j atom coordinates */
394 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
395 x+j_coord_offsetC,x+j_coord_offsetD,
398 /* Calculate displacement vector */
399 dx00 = _mm_sub_ps(ix0,jx0);
400 dy00 = _mm_sub_ps(iy0,jy0);
401 dz00 = _mm_sub_ps(iz0,jz0);
402 dx10 = _mm_sub_ps(ix1,jx0);
403 dy10 = _mm_sub_ps(iy1,jy0);
404 dz10 = _mm_sub_ps(iz1,jz0);
405 dx20 = _mm_sub_ps(ix2,jx0);
406 dy20 = _mm_sub_ps(iy2,jy0);
407 dz20 = _mm_sub_ps(iz2,jz0);
409 /* Calculate squared distance and things based on it */
410 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
411 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
412 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
414 rinv00 = gmx_mm_invsqrt_ps(rsq00);
415 rinv10 = gmx_mm_invsqrt_ps(rsq10);
416 rinv20 = gmx_mm_invsqrt_ps(rsq20);
418 /* Load parameters for j particles */
419 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
420 charge+jnrC+0,charge+jnrD+0);
422 fjx0 = _mm_setzero_ps();
423 fjy0 = _mm_setzero_ps();
424 fjz0 = _mm_setzero_ps();
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 r00 = _mm_mul_ps(rsq00,rinv00);
431 r00 = _mm_andnot_ps(dummy_mask,r00);
433 /* Compute parameters for interactions between i and j atoms */
434 qq00 = _mm_mul_ps(iq0,jq0);
436 /* Calculate table index by multiplying r with table scale and truncate to integer */
437 rt = _mm_mul_ps(r00,vftabscale);
438 vfitab = _mm_cvttps_epi32(rt);
439 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
440 vfitab = _mm_slli_epi32(vfitab,2);
442 /* CUBIC SPLINE TABLE ELECTROSTATICS */
443 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
444 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
445 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
446 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
447 _MM_TRANSPOSE4_PS(Y,F,G,H);
448 Heps = _mm_mul_ps(vfeps,H);
449 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
450 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
451 velec = _mm_mul_ps(qq00,VV);
452 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
453 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velec = _mm_andnot_ps(dummy_mask,velec);
457 velecsum = _mm_add_ps(velecsum,velec);
461 fscal = _mm_andnot_ps(dummy_mask,fscal);
463 /* Calculate temporary vectorial force */
464 tx = _mm_mul_ps(fscal,dx00);
465 ty = _mm_mul_ps(fscal,dy00);
466 tz = _mm_mul_ps(fscal,dz00);
468 /* Update vectorial force */
469 fix0 = _mm_add_ps(fix0,tx);
470 fiy0 = _mm_add_ps(fiy0,ty);
471 fiz0 = _mm_add_ps(fiz0,tz);
473 fjx0 = _mm_add_ps(fjx0,tx);
474 fjy0 = _mm_add_ps(fjy0,ty);
475 fjz0 = _mm_add_ps(fjz0,tz);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 r10 = _mm_mul_ps(rsq10,rinv10);
482 r10 = _mm_andnot_ps(dummy_mask,r10);
484 /* Compute parameters for interactions between i and j atoms */
485 qq10 = _mm_mul_ps(iq1,jq0);
487 /* Calculate table index by multiplying r with table scale and truncate to integer */
488 rt = _mm_mul_ps(r10,vftabscale);
489 vfitab = _mm_cvttps_epi32(rt);
490 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
491 vfitab = _mm_slli_epi32(vfitab,2);
493 /* CUBIC SPLINE TABLE ELECTROSTATICS */
494 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
495 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
496 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
497 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
498 _MM_TRANSPOSE4_PS(Y,F,G,H);
499 Heps = _mm_mul_ps(vfeps,H);
500 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
501 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
502 velec = _mm_mul_ps(qq10,VV);
503 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
504 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_andnot_ps(dummy_mask,velec);
508 velecsum = _mm_add_ps(velecsum,velec);
512 fscal = _mm_andnot_ps(dummy_mask,fscal);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_ps(fscal,dx10);
516 ty = _mm_mul_ps(fscal,dy10);
517 tz = _mm_mul_ps(fscal,dz10);
519 /* Update vectorial force */
520 fix1 = _mm_add_ps(fix1,tx);
521 fiy1 = _mm_add_ps(fiy1,ty);
522 fiz1 = _mm_add_ps(fiz1,tz);
524 fjx0 = _mm_add_ps(fjx0,tx);
525 fjy0 = _mm_add_ps(fjy0,ty);
526 fjz0 = _mm_add_ps(fjz0,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r20 = _mm_mul_ps(rsq20,rinv20);
533 r20 = _mm_andnot_ps(dummy_mask,r20);
535 /* Compute parameters for interactions between i and j atoms */
536 qq20 = _mm_mul_ps(iq2,jq0);
538 /* Calculate table index by multiplying r with table scale and truncate to integer */
539 rt = _mm_mul_ps(r20,vftabscale);
540 vfitab = _mm_cvttps_epi32(rt);
541 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
542 vfitab = _mm_slli_epi32(vfitab,2);
544 /* CUBIC SPLINE TABLE ELECTROSTATICS */
545 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
546 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
547 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
548 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
549 _MM_TRANSPOSE4_PS(Y,F,G,H);
550 Heps = _mm_mul_ps(vfeps,H);
551 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
552 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
553 velec = _mm_mul_ps(qq20,VV);
554 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
555 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_andnot_ps(dummy_mask,velec);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_andnot_ps(dummy_mask,fscal);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_ps(fscal,dx20);
567 ty = _mm_mul_ps(fscal,dy20);
568 tz = _mm_mul_ps(fscal,dz20);
570 /* Update vectorial force */
571 fix2 = _mm_add_ps(fix2,tx);
572 fiy2 = _mm_add_ps(fiy2,ty);
573 fiz2 = _mm_add_ps(fiz2,tz);
575 fjx0 = _mm_add_ps(fjx0,tx);
576 fjy0 = _mm_add_ps(fjy0,ty);
577 fjz0 = _mm_add_ps(fjz0,tz);
579 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
580 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
581 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
582 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
584 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
586 /* Inner loop uses 132 flops */
589 /* End of innermost loop */
591 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
592 f+i_coord_offset,fshift+i_shift_offset);
595 /* Update potential energies */
596 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
598 /* Increment number of inner iterations */
599 inneriter += j_index_end - j_index_start;
601 /* Outer loop uses 19 flops */
604 /* Increment number of outer iterations */
607 /* Update outer/inner flops */
609 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*132);
612 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
613 * Electrostatics interaction: CubicSplineTable
614 * VdW interaction: None
615 * Geometry: Water3-Particle
616 * Calculate force/pot: Force
619 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
620 (t_nblist * gmx_restrict nlist,
621 rvec * gmx_restrict xx,
622 rvec * gmx_restrict ff,
623 t_forcerec * gmx_restrict fr,
624 t_mdatoms * gmx_restrict mdatoms,
625 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
626 t_nrnb * gmx_restrict nrnb)
628 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
629 * just 0 for non-waters.
630 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
631 * jnr indices corresponding to data put in the four positions in the SIMD register.
633 int i_shift_offset,i_coord_offset,outeriter,inneriter;
634 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int jnrA,jnrB,jnrC,jnrD;
636 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
637 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
638 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
640 real *shiftvec,*fshift,*x,*f;
641 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
643 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
645 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
647 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
649 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
650 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
651 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
652 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
653 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
654 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
655 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
658 __m128i ifour = _mm_set1_epi32(4);
659 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
661 __m128 dummy_mask,cutoff_mask;
662 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
663 __m128 one = _mm_set1_ps(1.0);
664 __m128 two = _mm_set1_ps(2.0);
670 jindex = nlist->jindex;
672 shiftidx = nlist->shift;
674 shiftvec = fr->shift_vec[0];
675 fshift = fr->fshift[0];
676 facel = _mm_set1_ps(fr->epsfac);
677 charge = mdatoms->chargeA;
679 vftab = kernel_data->table_elec->data;
680 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
682 /* Setup water-specific parameters */
683 inr = nlist->iinr[0];
684 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
685 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
686 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
688 /* Avoid stupid compiler warnings */
689 jnrA = jnrB = jnrC = jnrD = 0;
698 for(iidx=0;iidx<4*DIM;iidx++)
703 /* Start outer loop over neighborlists */
704 for(iidx=0; iidx<nri; iidx++)
706 /* Load shift vector for this list */
707 i_shift_offset = DIM*shiftidx[iidx];
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
713 /* Get outer coordinate index */
715 i_coord_offset = DIM*inr;
717 /* Load i particle coords and add shift vector */
718 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
719 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
721 fix0 = _mm_setzero_ps();
722 fiy0 = _mm_setzero_ps();
723 fiz0 = _mm_setzero_ps();
724 fix1 = _mm_setzero_ps();
725 fiy1 = _mm_setzero_ps();
726 fiz1 = _mm_setzero_ps();
727 fix2 = _mm_setzero_ps();
728 fiy2 = _mm_setzero_ps();
729 fiz2 = _mm_setzero_ps();
731 /* Start inner kernel loop */
732 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
735 /* Get j neighbor index, and coordinate index */
740 j_coord_offsetA = DIM*jnrA;
741 j_coord_offsetB = DIM*jnrB;
742 j_coord_offsetC = DIM*jnrC;
743 j_coord_offsetD = DIM*jnrD;
745 /* load j atom coordinates */
746 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
747 x+j_coord_offsetC,x+j_coord_offsetD,
750 /* Calculate displacement vector */
751 dx00 = _mm_sub_ps(ix0,jx0);
752 dy00 = _mm_sub_ps(iy0,jy0);
753 dz00 = _mm_sub_ps(iz0,jz0);
754 dx10 = _mm_sub_ps(ix1,jx0);
755 dy10 = _mm_sub_ps(iy1,jy0);
756 dz10 = _mm_sub_ps(iz1,jz0);
757 dx20 = _mm_sub_ps(ix2,jx0);
758 dy20 = _mm_sub_ps(iy2,jy0);
759 dz20 = _mm_sub_ps(iz2,jz0);
761 /* Calculate squared distance and things based on it */
762 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
763 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
764 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
766 rinv00 = gmx_mm_invsqrt_ps(rsq00);
767 rinv10 = gmx_mm_invsqrt_ps(rsq10);
768 rinv20 = gmx_mm_invsqrt_ps(rsq20);
770 /* Load parameters for j particles */
771 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
772 charge+jnrC+0,charge+jnrD+0);
774 fjx0 = _mm_setzero_ps();
775 fjy0 = _mm_setzero_ps();
776 fjz0 = _mm_setzero_ps();
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 r00 = _mm_mul_ps(rsq00,rinv00);
784 /* Compute parameters for interactions between i and j atoms */
785 qq00 = _mm_mul_ps(iq0,jq0);
787 /* Calculate table index by multiplying r with table scale and truncate to integer */
788 rt = _mm_mul_ps(r00,vftabscale);
789 vfitab = _mm_cvttps_epi32(rt);
790 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
791 vfitab = _mm_slli_epi32(vfitab,2);
793 /* CUBIC SPLINE TABLE ELECTROSTATICS */
794 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
795 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
796 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
797 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
798 _MM_TRANSPOSE4_PS(Y,F,G,H);
799 Heps = _mm_mul_ps(vfeps,H);
800 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
801 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
802 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
806 /* Calculate temporary vectorial force */
807 tx = _mm_mul_ps(fscal,dx00);
808 ty = _mm_mul_ps(fscal,dy00);
809 tz = _mm_mul_ps(fscal,dz00);
811 /* Update vectorial force */
812 fix0 = _mm_add_ps(fix0,tx);
813 fiy0 = _mm_add_ps(fiy0,ty);
814 fiz0 = _mm_add_ps(fiz0,tz);
816 fjx0 = _mm_add_ps(fjx0,tx);
817 fjy0 = _mm_add_ps(fjy0,ty);
818 fjz0 = _mm_add_ps(fjz0,tz);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 r10 = _mm_mul_ps(rsq10,rinv10);
826 /* Compute parameters for interactions between i and j atoms */
827 qq10 = _mm_mul_ps(iq1,jq0);
829 /* Calculate table index by multiplying r with table scale and truncate to integer */
830 rt = _mm_mul_ps(r10,vftabscale);
831 vfitab = _mm_cvttps_epi32(rt);
832 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
833 vfitab = _mm_slli_epi32(vfitab,2);
835 /* CUBIC SPLINE TABLE ELECTROSTATICS */
836 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
837 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
838 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
839 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
840 _MM_TRANSPOSE4_PS(Y,F,G,H);
841 Heps = _mm_mul_ps(vfeps,H);
842 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
843 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
844 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
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 fjx0 = _mm_add_ps(fjx0,tx);
859 fjy0 = _mm_add_ps(fjy0,ty);
860 fjz0 = _mm_add_ps(fjz0,tz);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 r20 = _mm_mul_ps(rsq20,rinv20);
868 /* Compute parameters for interactions between i and j atoms */
869 qq20 = _mm_mul_ps(iq2,jq0);
871 /* Calculate table index by multiplying r with table scale and truncate to integer */
872 rt = _mm_mul_ps(r20,vftabscale);
873 vfitab = _mm_cvttps_epi32(rt);
874 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
875 vfitab = _mm_slli_epi32(vfitab,2);
877 /* CUBIC SPLINE TABLE ELECTROSTATICS */
878 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
879 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
880 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
881 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
882 _MM_TRANSPOSE4_PS(Y,F,G,H);
883 Heps = _mm_mul_ps(vfeps,H);
884 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
885 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
886 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_ps(fscal,dx20);
892 ty = _mm_mul_ps(fscal,dy20);
893 tz = _mm_mul_ps(fscal,dz20);
895 /* Update vectorial force */
896 fix2 = _mm_add_ps(fix2,tx);
897 fiy2 = _mm_add_ps(fiy2,ty);
898 fiz2 = _mm_add_ps(fiz2,tz);
900 fjx0 = _mm_add_ps(fjx0,tx);
901 fjy0 = _mm_add_ps(fjy0,ty);
902 fjz0 = _mm_add_ps(fjz0,tz);
904 fjptrA = f+j_coord_offsetA;
905 fjptrB = f+j_coord_offsetB;
906 fjptrC = f+j_coord_offsetC;
907 fjptrD = f+j_coord_offsetD;
909 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
911 /* Inner loop uses 117 flops */
917 /* Get j neighbor index, and coordinate index */
918 jnrlistA = jjnr[jidx];
919 jnrlistB = jjnr[jidx+1];
920 jnrlistC = jjnr[jidx+2];
921 jnrlistD = jjnr[jidx+3];
922 /* Sign of each element will be negative for non-real atoms.
923 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
924 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
926 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
927 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
928 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
929 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
930 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
931 j_coord_offsetA = DIM*jnrA;
932 j_coord_offsetB = DIM*jnrB;
933 j_coord_offsetC = DIM*jnrC;
934 j_coord_offsetD = DIM*jnrD;
936 /* load j atom coordinates */
937 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
938 x+j_coord_offsetC,x+j_coord_offsetD,
941 /* Calculate displacement vector */
942 dx00 = _mm_sub_ps(ix0,jx0);
943 dy00 = _mm_sub_ps(iy0,jy0);
944 dz00 = _mm_sub_ps(iz0,jz0);
945 dx10 = _mm_sub_ps(ix1,jx0);
946 dy10 = _mm_sub_ps(iy1,jy0);
947 dz10 = _mm_sub_ps(iz1,jz0);
948 dx20 = _mm_sub_ps(ix2,jx0);
949 dy20 = _mm_sub_ps(iy2,jy0);
950 dz20 = _mm_sub_ps(iz2,jz0);
952 /* Calculate squared distance and things based on it */
953 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
954 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
955 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
957 rinv00 = gmx_mm_invsqrt_ps(rsq00);
958 rinv10 = gmx_mm_invsqrt_ps(rsq10);
959 rinv20 = gmx_mm_invsqrt_ps(rsq20);
961 /* Load parameters for j particles */
962 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
963 charge+jnrC+0,charge+jnrD+0);
965 fjx0 = _mm_setzero_ps();
966 fjy0 = _mm_setzero_ps();
967 fjz0 = _mm_setzero_ps();
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r00 = _mm_mul_ps(rsq00,rinv00);
974 r00 = _mm_andnot_ps(dummy_mask,r00);
976 /* Compute parameters for interactions between i and j atoms */
977 qq00 = _mm_mul_ps(iq0,jq0);
979 /* Calculate table index by multiplying r with table scale and truncate to integer */
980 rt = _mm_mul_ps(r00,vftabscale);
981 vfitab = _mm_cvttps_epi32(rt);
982 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
983 vfitab = _mm_slli_epi32(vfitab,2);
985 /* CUBIC SPLINE TABLE ELECTROSTATICS */
986 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
987 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
988 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
989 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
990 _MM_TRANSPOSE4_PS(Y,F,G,H);
991 Heps = _mm_mul_ps(vfeps,H);
992 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
993 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
994 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
998 fscal = _mm_andnot_ps(dummy_mask,fscal);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm_mul_ps(fscal,dx00);
1002 ty = _mm_mul_ps(fscal,dy00);
1003 tz = _mm_mul_ps(fscal,dz00);
1005 /* Update vectorial force */
1006 fix0 = _mm_add_ps(fix0,tx);
1007 fiy0 = _mm_add_ps(fiy0,ty);
1008 fiz0 = _mm_add_ps(fiz0,tz);
1010 fjx0 = _mm_add_ps(fjx0,tx);
1011 fjy0 = _mm_add_ps(fjy0,ty);
1012 fjz0 = _mm_add_ps(fjz0,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 r10 = _mm_mul_ps(rsq10,rinv10);
1019 r10 = _mm_andnot_ps(dummy_mask,r10);
1021 /* Compute parameters for interactions between i and j atoms */
1022 qq10 = _mm_mul_ps(iq1,jq0);
1024 /* Calculate table index by multiplying r with table scale and truncate to integer */
1025 rt = _mm_mul_ps(r10,vftabscale);
1026 vfitab = _mm_cvttps_epi32(rt);
1027 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1028 vfitab = _mm_slli_epi32(vfitab,2);
1030 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1031 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1032 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1033 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1034 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1035 _MM_TRANSPOSE4_PS(Y,F,G,H);
1036 Heps = _mm_mul_ps(vfeps,H);
1037 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1038 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1039 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1043 fscal = _mm_andnot_ps(dummy_mask,fscal);
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_ps(fscal,dx10);
1047 ty = _mm_mul_ps(fscal,dy10);
1048 tz = _mm_mul_ps(fscal,dz10);
1050 /* Update vectorial force */
1051 fix1 = _mm_add_ps(fix1,tx);
1052 fiy1 = _mm_add_ps(fiy1,ty);
1053 fiz1 = _mm_add_ps(fiz1,tz);
1055 fjx0 = _mm_add_ps(fjx0,tx);
1056 fjy0 = _mm_add_ps(fjy0,ty);
1057 fjz0 = _mm_add_ps(fjz0,tz);
1059 /**************************
1060 * CALCULATE INTERACTIONS *
1061 **************************/
1063 r20 = _mm_mul_ps(rsq20,rinv20);
1064 r20 = _mm_andnot_ps(dummy_mask,r20);
1066 /* Compute parameters for interactions between i and j atoms */
1067 qq20 = _mm_mul_ps(iq2,jq0);
1069 /* Calculate table index by multiplying r with table scale and truncate to integer */
1070 rt = _mm_mul_ps(r20,vftabscale);
1071 vfitab = _mm_cvttps_epi32(rt);
1072 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1073 vfitab = _mm_slli_epi32(vfitab,2);
1075 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1076 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1077 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1078 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1079 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1080 _MM_TRANSPOSE4_PS(Y,F,G,H);
1081 Heps = _mm_mul_ps(vfeps,H);
1082 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1083 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1084 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1088 fscal = _mm_andnot_ps(dummy_mask,fscal);
1090 /* Calculate temporary vectorial force */
1091 tx = _mm_mul_ps(fscal,dx20);
1092 ty = _mm_mul_ps(fscal,dy20);
1093 tz = _mm_mul_ps(fscal,dz20);
1095 /* Update vectorial force */
1096 fix2 = _mm_add_ps(fix2,tx);
1097 fiy2 = _mm_add_ps(fiy2,ty);
1098 fiz2 = _mm_add_ps(fiz2,tz);
1100 fjx0 = _mm_add_ps(fjx0,tx);
1101 fjy0 = _mm_add_ps(fjy0,ty);
1102 fjz0 = _mm_add_ps(fjz0,tz);
1104 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1105 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1106 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1107 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1109 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1111 /* Inner loop uses 120 flops */
1114 /* End of innermost loop */
1116 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1117 f+i_coord_offset,fshift+i_shift_offset);
1119 /* Increment number of inner iterations */
1120 inneriter += j_index_end - j_index_start;
1122 /* Outer loop uses 18 flops */
1125 /* Increment number of outer iterations */
1128 /* Update outer/inner flops */
1130 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);