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_ElecCSTab_VdwNone_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: None
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128i ifour = _mm_set1_epi32(4);
84 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
86 __m128 dummy_mask,cutoff_mask;
87 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
88 __m128 one = _mm_set1_ps(1.0);
89 __m128 two = _mm_set1_ps(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_ps(fr->epsfac);
102 charge = mdatoms->chargeA;
104 vftab = kernel_data->table_elec->data;
105 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
110 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
111 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
113 /* Avoid stupid compiler warnings */
114 jnrA = jnrB = jnrC = jnrD = 0;
123 for(iidx=0;iidx<4*DIM;iidx++)
128 /* Start outer loop over neighborlists */
129 for(iidx=0; iidx<nri; iidx++)
131 /* Load shift vector for this list */
132 i_shift_offset = DIM*shiftidx[iidx];
134 /* Load limits for loop over neighbors */
135 j_index_start = jindex[iidx];
136 j_index_end = jindex[iidx+1];
138 /* Get outer coordinate index */
140 i_coord_offset = DIM*inr;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
144 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
146 fix0 = _mm_setzero_ps();
147 fiy0 = _mm_setzero_ps();
148 fiz0 = _mm_setzero_ps();
149 fix1 = _mm_setzero_ps();
150 fiy1 = _mm_setzero_ps();
151 fiz1 = _mm_setzero_ps();
152 fix2 = _mm_setzero_ps();
153 fiy2 = _mm_setzero_ps();
154 fiz2 = _mm_setzero_ps();
156 /* Reset potential sums */
157 velecsum = _mm_setzero_ps();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
163 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
170 j_coord_offsetC = DIM*jnrC;
171 j_coord_offsetD = DIM*jnrD;
173 /* load j atom coordinates */
174 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
175 x+j_coord_offsetC,x+j_coord_offsetD,
178 /* Calculate displacement vector */
179 dx00 = _mm_sub_ps(ix0,jx0);
180 dy00 = _mm_sub_ps(iy0,jy0);
181 dz00 = _mm_sub_ps(iz0,jz0);
182 dx10 = _mm_sub_ps(ix1,jx0);
183 dy10 = _mm_sub_ps(iy1,jy0);
184 dz10 = _mm_sub_ps(iz1,jz0);
185 dx20 = _mm_sub_ps(ix2,jx0);
186 dy20 = _mm_sub_ps(iy2,jy0);
187 dz20 = _mm_sub_ps(iz2,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
191 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
192 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
194 rinv00 = gmx_mm_invsqrt_ps(rsq00);
195 rinv10 = gmx_mm_invsqrt_ps(rsq10);
196 rinv20 = gmx_mm_invsqrt_ps(rsq20);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0);
202 fjx0 = _mm_setzero_ps();
203 fjy0 = _mm_setzero_ps();
204 fjz0 = _mm_setzero_ps();
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 r00 = _mm_mul_ps(rsq00,rinv00);
212 /* Compute parameters for interactions between i and j atoms */
213 qq00 = _mm_mul_ps(iq0,jq0);
215 /* Calculate table index by multiplying r with table scale and truncate to integer */
216 rt = _mm_mul_ps(r00,vftabscale);
217 vfitab = _mm_cvttps_epi32(rt);
218 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
219 vfitab = _mm_slli_epi32(vfitab,2);
221 /* CUBIC SPLINE TABLE ELECTROSTATICS */
222 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
223 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
224 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
225 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
226 _MM_TRANSPOSE4_PS(Y,F,G,H);
227 Heps = _mm_mul_ps(vfeps,H);
228 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
229 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
230 velec = _mm_mul_ps(qq00,VV);
231 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
232 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
234 /* Update potential sum for this i atom from the interaction with this j atom. */
235 velecsum = _mm_add_ps(velecsum,velec);
239 /* Calculate temporary vectorial force */
240 tx = _mm_mul_ps(fscal,dx00);
241 ty = _mm_mul_ps(fscal,dy00);
242 tz = _mm_mul_ps(fscal,dz00);
244 /* Update vectorial force */
245 fix0 = _mm_add_ps(fix0,tx);
246 fiy0 = _mm_add_ps(fiy0,ty);
247 fiz0 = _mm_add_ps(fiz0,tz);
249 fjx0 = _mm_add_ps(fjx0,tx);
250 fjy0 = _mm_add_ps(fjy0,ty);
251 fjz0 = _mm_add_ps(fjz0,tz);
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 r10 = _mm_mul_ps(rsq10,rinv10);
259 /* Compute parameters for interactions between i and j atoms */
260 qq10 = _mm_mul_ps(iq1,jq0);
262 /* Calculate table index by multiplying r with table scale and truncate to integer */
263 rt = _mm_mul_ps(r10,vftabscale);
264 vfitab = _mm_cvttps_epi32(rt);
265 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
266 vfitab = _mm_slli_epi32(vfitab,2);
268 /* CUBIC SPLINE TABLE ELECTROSTATICS */
269 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
270 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
271 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
272 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
273 _MM_TRANSPOSE4_PS(Y,F,G,H);
274 Heps = _mm_mul_ps(vfeps,H);
275 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
276 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
277 velec = _mm_mul_ps(qq10,VV);
278 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
279 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _mm_add_ps(velecsum,velec);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx10);
288 ty = _mm_mul_ps(fscal,dy10);
289 tz = _mm_mul_ps(fscal,dz10);
291 /* Update vectorial force */
292 fix1 = _mm_add_ps(fix1,tx);
293 fiy1 = _mm_add_ps(fiy1,ty);
294 fiz1 = _mm_add_ps(fiz1,tz);
296 fjx0 = _mm_add_ps(fjx0,tx);
297 fjy0 = _mm_add_ps(fjy0,ty);
298 fjz0 = _mm_add_ps(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r20 = _mm_mul_ps(rsq20,rinv20);
306 /* Compute parameters for interactions between i and j atoms */
307 qq20 = _mm_mul_ps(iq2,jq0);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm_mul_ps(r20,vftabscale);
311 vfitab = _mm_cvttps_epi32(rt);
312 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
313 vfitab = _mm_slli_epi32(vfitab,2);
315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
316 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
317 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
318 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
319 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
320 _MM_TRANSPOSE4_PS(Y,F,G,H);
321 Heps = _mm_mul_ps(vfeps,H);
322 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
323 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
324 velec = _mm_mul_ps(qq20,VV);
325 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
326 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_ps(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_ps(fscal,dx20);
335 ty = _mm_mul_ps(fscal,dy20);
336 tz = _mm_mul_ps(fscal,dz20);
338 /* Update vectorial force */
339 fix2 = _mm_add_ps(fix2,tx);
340 fiy2 = _mm_add_ps(fiy2,ty);
341 fiz2 = _mm_add_ps(fiz2,tz);
343 fjx0 = _mm_add_ps(fjx0,tx);
344 fjy0 = _mm_add_ps(fjy0,ty);
345 fjz0 = _mm_add_ps(fjz0,tz);
347 fjptrA = f+j_coord_offsetA;
348 fjptrB = f+j_coord_offsetB;
349 fjptrC = f+j_coord_offsetC;
350 fjptrD = f+j_coord_offsetD;
352 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
354 /* Inner loop uses 129 flops */
360 /* Get j neighbor index, and coordinate index */
361 jnrlistA = jjnr[jidx];
362 jnrlistB = jjnr[jidx+1];
363 jnrlistC = jjnr[jidx+2];
364 jnrlistD = jjnr[jidx+3];
365 /* Sign of each element will be negative for non-real atoms.
366 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
367 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
369 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
370 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
371 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
372 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
373 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
374 j_coord_offsetA = DIM*jnrA;
375 j_coord_offsetB = DIM*jnrB;
376 j_coord_offsetC = DIM*jnrC;
377 j_coord_offsetD = DIM*jnrD;
379 /* load j atom coordinates */
380 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
381 x+j_coord_offsetC,x+j_coord_offsetD,
384 /* Calculate displacement vector */
385 dx00 = _mm_sub_ps(ix0,jx0);
386 dy00 = _mm_sub_ps(iy0,jy0);
387 dz00 = _mm_sub_ps(iz0,jz0);
388 dx10 = _mm_sub_ps(ix1,jx0);
389 dy10 = _mm_sub_ps(iy1,jy0);
390 dz10 = _mm_sub_ps(iz1,jz0);
391 dx20 = _mm_sub_ps(ix2,jx0);
392 dy20 = _mm_sub_ps(iy2,jy0);
393 dz20 = _mm_sub_ps(iz2,jz0);
395 /* Calculate squared distance and things based on it */
396 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
397 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
398 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
400 rinv00 = gmx_mm_invsqrt_ps(rsq00);
401 rinv10 = gmx_mm_invsqrt_ps(rsq10);
402 rinv20 = gmx_mm_invsqrt_ps(rsq20);
404 /* Load parameters for j particles */
405 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
406 charge+jnrC+0,charge+jnrD+0);
408 fjx0 = _mm_setzero_ps();
409 fjy0 = _mm_setzero_ps();
410 fjz0 = _mm_setzero_ps();
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 r00 = _mm_mul_ps(rsq00,rinv00);
417 r00 = _mm_andnot_ps(dummy_mask,r00);
419 /* Compute parameters for interactions between i and j atoms */
420 qq00 = _mm_mul_ps(iq0,jq0);
422 /* Calculate table index by multiplying r with table scale and truncate to integer */
423 rt = _mm_mul_ps(r00,vftabscale);
424 vfitab = _mm_cvttps_epi32(rt);
425 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
426 vfitab = _mm_slli_epi32(vfitab,2);
428 /* CUBIC SPLINE TABLE ELECTROSTATICS */
429 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
430 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
431 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
432 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
433 _MM_TRANSPOSE4_PS(Y,F,G,H);
434 Heps = _mm_mul_ps(vfeps,H);
435 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
436 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
437 velec = _mm_mul_ps(qq00,VV);
438 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
439 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velec = _mm_andnot_ps(dummy_mask,velec);
443 velecsum = _mm_add_ps(velecsum,velec);
447 fscal = _mm_andnot_ps(dummy_mask,fscal);
449 /* Calculate temporary vectorial force */
450 tx = _mm_mul_ps(fscal,dx00);
451 ty = _mm_mul_ps(fscal,dy00);
452 tz = _mm_mul_ps(fscal,dz00);
454 /* Update vectorial force */
455 fix0 = _mm_add_ps(fix0,tx);
456 fiy0 = _mm_add_ps(fiy0,ty);
457 fiz0 = _mm_add_ps(fiz0,tz);
459 fjx0 = _mm_add_ps(fjx0,tx);
460 fjy0 = _mm_add_ps(fjy0,ty);
461 fjz0 = _mm_add_ps(fjz0,tz);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 r10 = _mm_mul_ps(rsq10,rinv10);
468 r10 = _mm_andnot_ps(dummy_mask,r10);
470 /* Compute parameters for interactions between i and j atoms */
471 qq10 = _mm_mul_ps(iq1,jq0);
473 /* Calculate table index by multiplying r with table scale and truncate to integer */
474 rt = _mm_mul_ps(r10,vftabscale);
475 vfitab = _mm_cvttps_epi32(rt);
476 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
477 vfitab = _mm_slli_epi32(vfitab,2);
479 /* CUBIC SPLINE TABLE ELECTROSTATICS */
480 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
481 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
482 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
483 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
484 _MM_TRANSPOSE4_PS(Y,F,G,H);
485 Heps = _mm_mul_ps(vfeps,H);
486 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
487 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
488 velec = _mm_mul_ps(qq10,VV);
489 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
490 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
492 /* Update potential sum for this i atom from the interaction with this j atom. */
493 velec = _mm_andnot_ps(dummy_mask,velec);
494 velecsum = _mm_add_ps(velecsum,velec);
498 fscal = _mm_andnot_ps(dummy_mask,fscal);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_ps(fscal,dx10);
502 ty = _mm_mul_ps(fscal,dy10);
503 tz = _mm_mul_ps(fscal,dz10);
505 /* Update vectorial force */
506 fix1 = _mm_add_ps(fix1,tx);
507 fiy1 = _mm_add_ps(fiy1,ty);
508 fiz1 = _mm_add_ps(fiz1,tz);
510 fjx0 = _mm_add_ps(fjx0,tx);
511 fjy0 = _mm_add_ps(fjy0,ty);
512 fjz0 = _mm_add_ps(fjz0,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 r20 = _mm_mul_ps(rsq20,rinv20);
519 r20 = _mm_andnot_ps(dummy_mask,r20);
521 /* Compute parameters for interactions between i and j atoms */
522 qq20 = _mm_mul_ps(iq2,jq0);
524 /* Calculate table index by multiplying r with table scale and truncate to integer */
525 rt = _mm_mul_ps(r20,vftabscale);
526 vfitab = _mm_cvttps_epi32(rt);
527 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
528 vfitab = _mm_slli_epi32(vfitab,2);
530 /* CUBIC SPLINE TABLE ELECTROSTATICS */
531 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
532 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
533 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
534 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
535 _MM_TRANSPOSE4_PS(Y,F,G,H);
536 Heps = _mm_mul_ps(vfeps,H);
537 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
538 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
539 velec = _mm_mul_ps(qq20,VV);
540 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
541 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_andnot_ps(dummy_mask,velec);
545 velecsum = _mm_add_ps(velecsum,velec);
549 fscal = _mm_andnot_ps(dummy_mask,fscal);
551 /* Calculate temporary vectorial force */
552 tx = _mm_mul_ps(fscal,dx20);
553 ty = _mm_mul_ps(fscal,dy20);
554 tz = _mm_mul_ps(fscal,dz20);
556 /* Update vectorial force */
557 fix2 = _mm_add_ps(fix2,tx);
558 fiy2 = _mm_add_ps(fiy2,ty);
559 fiz2 = _mm_add_ps(fiz2,tz);
561 fjx0 = _mm_add_ps(fjx0,tx);
562 fjy0 = _mm_add_ps(fjy0,ty);
563 fjz0 = _mm_add_ps(fjz0,tz);
565 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
566 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
567 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
568 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
572 /* Inner loop uses 132 flops */
575 /* End of innermost loop */
577 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
578 f+i_coord_offset,fshift+i_shift_offset);
581 /* Update potential energies */
582 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
584 /* Increment number of inner iterations */
585 inneriter += j_index_end - j_index_start;
587 /* Outer loop uses 19 flops */
590 /* Increment number of outer iterations */
593 /* Update outer/inner flops */
595 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*132);
598 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
599 * Electrostatics interaction: CubicSplineTable
600 * VdW interaction: None
601 * Geometry: Water3-Particle
602 * Calculate force/pot: Force
605 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_sse2_single
606 (t_nblist * gmx_restrict nlist,
607 rvec * gmx_restrict xx,
608 rvec * gmx_restrict ff,
609 t_forcerec * gmx_restrict fr,
610 t_mdatoms * gmx_restrict mdatoms,
611 nb_kernel_data_t * gmx_restrict kernel_data,
612 t_nrnb * gmx_restrict nrnb)
614 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
615 * just 0 for non-waters.
616 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
617 * jnr indices corresponding to data put in the four positions in the SIMD register.
619 int i_shift_offset,i_coord_offset,outeriter,inneriter;
620 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
621 int jnrA,jnrB,jnrC,jnrD;
622 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
623 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
624 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
626 real *shiftvec,*fshift,*x,*f;
627 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
629 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
631 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
633 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
635 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
636 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
637 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
638 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
639 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
640 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
641 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
644 __m128i ifour = _mm_set1_epi32(4);
645 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
647 __m128 dummy_mask,cutoff_mask;
648 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
649 __m128 one = _mm_set1_ps(1.0);
650 __m128 two = _mm_set1_ps(2.0);
656 jindex = nlist->jindex;
658 shiftidx = nlist->shift;
660 shiftvec = fr->shift_vec[0];
661 fshift = fr->fshift[0];
662 facel = _mm_set1_ps(fr->epsfac);
663 charge = mdatoms->chargeA;
665 vftab = kernel_data->table_elec->data;
666 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
668 /* Setup water-specific parameters */
669 inr = nlist->iinr[0];
670 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
671 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
672 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
674 /* Avoid stupid compiler warnings */
675 jnrA = jnrB = jnrC = jnrD = 0;
684 for(iidx=0;iidx<4*DIM;iidx++)
689 /* Start outer loop over neighborlists */
690 for(iidx=0; iidx<nri; iidx++)
692 /* Load shift vector for this list */
693 i_shift_offset = DIM*shiftidx[iidx];
695 /* Load limits for loop over neighbors */
696 j_index_start = jindex[iidx];
697 j_index_end = jindex[iidx+1];
699 /* Get outer coordinate index */
701 i_coord_offset = DIM*inr;
703 /* Load i particle coords and add shift vector */
704 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
705 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
707 fix0 = _mm_setzero_ps();
708 fiy0 = _mm_setzero_ps();
709 fiz0 = _mm_setzero_ps();
710 fix1 = _mm_setzero_ps();
711 fiy1 = _mm_setzero_ps();
712 fiz1 = _mm_setzero_ps();
713 fix2 = _mm_setzero_ps();
714 fiy2 = _mm_setzero_ps();
715 fiz2 = _mm_setzero_ps();
717 /* Start inner kernel loop */
718 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
721 /* Get j neighbor index, and coordinate index */
726 j_coord_offsetA = DIM*jnrA;
727 j_coord_offsetB = DIM*jnrB;
728 j_coord_offsetC = DIM*jnrC;
729 j_coord_offsetD = DIM*jnrD;
731 /* load j atom coordinates */
732 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
733 x+j_coord_offsetC,x+j_coord_offsetD,
736 /* Calculate displacement vector */
737 dx00 = _mm_sub_ps(ix0,jx0);
738 dy00 = _mm_sub_ps(iy0,jy0);
739 dz00 = _mm_sub_ps(iz0,jz0);
740 dx10 = _mm_sub_ps(ix1,jx0);
741 dy10 = _mm_sub_ps(iy1,jy0);
742 dz10 = _mm_sub_ps(iz1,jz0);
743 dx20 = _mm_sub_ps(ix2,jx0);
744 dy20 = _mm_sub_ps(iy2,jy0);
745 dz20 = _mm_sub_ps(iz2,jz0);
747 /* Calculate squared distance and things based on it */
748 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
749 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
750 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
752 rinv00 = gmx_mm_invsqrt_ps(rsq00);
753 rinv10 = gmx_mm_invsqrt_ps(rsq10);
754 rinv20 = gmx_mm_invsqrt_ps(rsq20);
756 /* Load parameters for j particles */
757 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
758 charge+jnrC+0,charge+jnrD+0);
760 fjx0 = _mm_setzero_ps();
761 fjy0 = _mm_setzero_ps();
762 fjz0 = _mm_setzero_ps();
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 r00 = _mm_mul_ps(rsq00,rinv00);
770 /* Compute parameters for interactions between i and j atoms */
771 qq00 = _mm_mul_ps(iq0,jq0);
773 /* Calculate table index by multiplying r with table scale and truncate to integer */
774 rt = _mm_mul_ps(r00,vftabscale);
775 vfitab = _mm_cvttps_epi32(rt);
776 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
777 vfitab = _mm_slli_epi32(vfitab,2);
779 /* CUBIC SPLINE TABLE ELECTROSTATICS */
780 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
781 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
782 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
783 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
784 _MM_TRANSPOSE4_PS(Y,F,G,H);
785 Heps = _mm_mul_ps(vfeps,H);
786 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
787 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
788 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
792 /* Calculate temporary vectorial force */
793 tx = _mm_mul_ps(fscal,dx00);
794 ty = _mm_mul_ps(fscal,dy00);
795 tz = _mm_mul_ps(fscal,dz00);
797 /* Update vectorial force */
798 fix0 = _mm_add_ps(fix0,tx);
799 fiy0 = _mm_add_ps(fiy0,ty);
800 fiz0 = _mm_add_ps(fiz0,tz);
802 fjx0 = _mm_add_ps(fjx0,tx);
803 fjy0 = _mm_add_ps(fjy0,ty);
804 fjz0 = _mm_add_ps(fjz0,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 r10 = _mm_mul_ps(rsq10,rinv10);
812 /* Compute parameters for interactions between i and j atoms */
813 qq10 = _mm_mul_ps(iq1,jq0);
815 /* Calculate table index by multiplying r with table scale and truncate to integer */
816 rt = _mm_mul_ps(r10,vftabscale);
817 vfitab = _mm_cvttps_epi32(rt);
818 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
819 vfitab = _mm_slli_epi32(vfitab,2);
821 /* CUBIC SPLINE TABLE ELECTROSTATICS */
822 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
823 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
824 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
825 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
826 _MM_TRANSPOSE4_PS(Y,F,G,H);
827 Heps = _mm_mul_ps(vfeps,H);
828 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
829 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
830 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_ps(fscal,dx10);
836 ty = _mm_mul_ps(fscal,dy10);
837 tz = _mm_mul_ps(fscal,dz10);
839 /* Update vectorial force */
840 fix1 = _mm_add_ps(fix1,tx);
841 fiy1 = _mm_add_ps(fiy1,ty);
842 fiz1 = _mm_add_ps(fiz1,tz);
844 fjx0 = _mm_add_ps(fjx0,tx);
845 fjy0 = _mm_add_ps(fjy0,ty);
846 fjz0 = _mm_add_ps(fjz0,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 r20 = _mm_mul_ps(rsq20,rinv20);
854 /* Compute parameters for interactions between i and j atoms */
855 qq20 = _mm_mul_ps(iq2,jq0);
857 /* Calculate table index by multiplying r with table scale and truncate to integer */
858 rt = _mm_mul_ps(r20,vftabscale);
859 vfitab = _mm_cvttps_epi32(rt);
860 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
861 vfitab = _mm_slli_epi32(vfitab,2);
863 /* CUBIC SPLINE TABLE ELECTROSTATICS */
864 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
865 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
866 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
867 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
868 _MM_TRANSPOSE4_PS(Y,F,G,H);
869 Heps = _mm_mul_ps(vfeps,H);
870 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
871 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
872 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
876 /* Calculate temporary vectorial force */
877 tx = _mm_mul_ps(fscal,dx20);
878 ty = _mm_mul_ps(fscal,dy20);
879 tz = _mm_mul_ps(fscal,dz20);
881 /* Update vectorial force */
882 fix2 = _mm_add_ps(fix2,tx);
883 fiy2 = _mm_add_ps(fiy2,ty);
884 fiz2 = _mm_add_ps(fiz2,tz);
886 fjx0 = _mm_add_ps(fjx0,tx);
887 fjy0 = _mm_add_ps(fjy0,ty);
888 fjz0 = _mm_add_ps(fjz0,tz);
890 fjptrA = f+j_coord_offsetA;
891 fjptrB = f+j_coord_offsetB;
892 fjptrC = f+j_coord_offsetC;
893 fjptrD = f+j_coord_offsetD;
895 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
897 /* Inner loop uses 117 flops */
903 /* Get j neighbor index, and coordinate index */
904 jnrlistA = jjnr[jidx];
905 jnrlistB = jjnr[jidx+1];
906 jnrlistC = jjnr[jidx+2];
907 jnrlistD = jjnr[jidx+3];
908 /* Sign of each element will be negative for non-real atoms.
909 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
910 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
912 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
913 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
914 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
915 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
916 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
917 j_coord_offsetA = DIM*jnrA;
918 j_coord_offsetB = DIM*jnrB;
919 j_coord_offsetC = DIM*jnrC;
920 j_coord_offsetD = DIM*jnrD;
922 /* load j atom coordinates */
923 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
924 x+j_coord_offsetC,x+j_coord_offsetD,
927 /* Calculate displacement vector */
928 dx00 = _mm_sub_ps(ix0,jx0);
929 dy00 = _mm_sub_ps(iy0,jy0);
930 dz00 = _mm_sub_ps(iz0,jz0);
931 dx10 = _mm_sub_ps(ix1,jx0);
932 dy10 = _mm_sub_ps(iy1,jy0);
933 dz10 = _mm_sub_ps(iz1,jz0);
934 dx20 = _mm_sub_ps(ix2,jx0);
935 dy20 = _mm_sub_ps(iy2,jy0);
936 dz20 = _mm_sub_ps(iz2,jz0);
938 /* Calculate squared distance and things based on it */
939 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
940 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
941 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
943 rinv00 = gmx_mm_invsqrt_ps(rsq00);
944 rinv10 = gmx_mm_invsqrt_ps(rsq10);
945 rinv20 = gmx_mm_invsqrt_ps(rsq20);
947 /* Load parameters for j particles */
948 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
949 charge+jnrC+0,charge+jnrD+0);
951 fjx0 = _mm_setzero_ps();
952 fjy0 = _mm_setzero_ps();
953 fjz0 = _mm_setzero_ps();
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r00 = _mm_mul_ps(rsq00,rinv00);
960 r00 = _mm_andnot_ps(dummy_mask,r00);
962 /* Compute parameters for interactions between i and j atoms */
963 qq00 = _mm_mul_ps(iq0,jq0);
965 /* Calculate table index by multiplying r with table scale and truncate to integer */
966 rt = _mm_mul_ps(r00,vftabscale);
967 vfitab = _mm_cvttps_epi32(rt);
968 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
969 vfitab = _mm_slli_epi32(vfitab,2);
971 /* CUBIC SPLINE TABLE ELECTROSTATICS */
972 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
973 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
974 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
975 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
976 _MM_TRANSPOSE4_PS(Y,F,G,H);
977 Heps = _mm_mul_ps(vfeps,H);
978 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
979 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
980 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Calculate temporary vectorial force */
987 tx = _mm_mul_ps(fscal,dx00);
988 ty = _mm_mul_ps(fscal,dy00);
989 tz = _mm_mul_ps(fscal,dz00);
991 /* Update vectorial force */
992 fix0 = _mm_add_ps(fix0,tx);
993 fiy0 = _mm_add_ps(fiy0,ty);
994 fiz0 = _mm_add_ps(fiz0,tz);
996 fjx0 = _mm_add_ps(fjx0,tx);
997 fjy0 = _mm_add_ps(fjy0,ty);
998 fjz0 = _mm_add_ps(fjz0,tz);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r10 = _mm_mul_ps(rsq10,rinv10);
1005 r10 = _mm_andnot_ps(dummy_mask,r10);
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq10 = _mm_mul_ps(iq1,jq0);
1010 /* Calculate table index by multiplying r with table scale and truncate to integer */
1011 rt = _mm_mul_ps(r10,vftabscale);
1012 vfitab = _mm_cvttps_epi32(rt);
1013 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1014 vfitab = _mm_slli_epi32(vfitab,2);
1016 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1017 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1018 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1019 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1020 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1021 _MM_TRANSPOSE4_PS(Y,F,G,H);
1022 Heps = _mm_mul_ps(vfeps,H);
1023 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1024 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1025 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1029 fscal = _mm_andnot_ps(dummy_mask,fscal);
1031 /* Calculate temporary vectorial force */
1032 tx = _mm_mul_ps(fscal,dx10);
1033 ty = _mm_mul_ps(fscal,dy10);
1034 tz = _mm_mul_ps(fscal,dz10);
1036 /* Update vectorial force */
1037 fix1 = _mm_add_ps(fix1,tx);
1038 fiy1 = _mm_add_ps(fiy1,ty);
1039 fiz1 = _mm_add_ps(fiz1,tz);
1041 fjx0 = _mm_add_ps(fjx0,tx);
1042 fjy0 = _mm_add_ps(fjy0,ty);
1043 fjz0 = _mm_add_ps(fjz0,tz);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 r20 = _mm_mul_ps(rsq20,rinv20);
1050 r20 = _mm_andnot_ps(dummy_mask,r20);
1052 /* Compute parameters for interactions between i and j atoms */
1053 qq20 = _mm_mul_ps(iq2,jq0);
1055 /* Calculate table index by multiplying r with table scale and truncate to integer */
1056 rt = _mm_mul_ps(r20,vftabscale);
1057 vfitab = _mm_cvttps_epi32(rt);
1058 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1059 vfitab = _mm_slli_epi32(vfitab,2);
1061 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1062 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1063 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1064 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1065 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1066 _MM_TRANSPOSE4_PS(Y,F,G,H);
1067 Heps = _mm_mul_ps(vfeps,H);
1068 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1069 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1070 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1074 fscal = _mm_andnot_ps(dummy_mask,fscal);
1076 /* Calculate temporary vectorial force */
1077 tx = _mm_mul_ps(fscal,dx20);
1078 ty = _mm_mul_ps(fscal,dy20);
1079 tz = _mm_mul_ps(fscal,dz20);
1081 /* Update vectorial force */
1082 fix2 = _mm_add_ps(fix2,tx);
1083 fiy2 = _mm_add_ps(fiy2,ty);
1084 fiz2 = _mm_add_ps(fiz2,tz);
1086 fjx0 = _mm_add_ps(fjx0,tx);
1087 fjy0 = _mm_add_ps(fjy0,ty);
1088 fjz0 = _mm_add_ps(fjz0,tz);
1090 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1091 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1092 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1093 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1095 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1097 /* Inner loop uses 120 flops */
1100 /* End of innermost loop */
1102 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1103 f+i_coord_offset,fshift+i_shift_offset);
1105 /* Increment number of inner iterations */
1106 inneriter += j_index_end - j_index_start;
1108 /* Outer loop uses 18 flops */
1111 /* Increment number of outer iterations */
1114 /* Update outer/inner flops */
1116 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);