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_ElecCoul_VdwCSTab_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwCSTab_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 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 vftab = kernel_data->table_vdw->data;
114 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
119 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
120 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
121 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
123 /* Avoid stupid compiler warnings */
124 jnrA = jnrB = jnrC = jnrD = 0;
133 for(iidx=0;iidx<4*DIM;iidx++)
138 /* Start outer loop over neighborlists */
139 for(iidx=0; iidx<nri; iidx++)
141 /* Load shift vector for this list */
142 i_shift_offset = DIM*shiftidx[iidx];
144 /* Load limits for loop over neighbors */
145 j_index_start = jindex[iidx];
146 j_index_end = jindex[iidx+1];
148 /* Get outer coordinate index */
150 i_coord_offset = DIM*inr;
152 /* Load i particle coords and add shift vector */
153 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
154 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
156 fix0 = _mm_setzero_ps();
157 fiy0 = _mm_setzero_ps();
158 fiz0 = _mm_setzero_ps();
159 fix1 = _mm_setzero_ps();
160 fiy1 = _mm_setzero_ps();
161 fiz1 = _mm_setzero_ps();
162 fix2 = _mm_setzero_ps();
163 fiy2 = _mm_setzero_ps();
164 fiz2 = _mm_setzero_ps();
166 /* Reset potential sums */
167 velecsum = _mm_setzero_ps();
168 vvdwsum = _mm_setzero_ps();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
174 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
181 j_coord_offsetC = DIM*jnrC;
182 j_coord_offsetD = DIM*jnrD;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_ps(ix0,jx0);
191 dy00 = _mm_sub_ps(iy0,jy0);
192 dz00 = _mm_sub_ps(iz0,jz0);
193 dx10 = _mm_sub_ps(ix1,jx0);
194 dy10 = _mm_sub_ps(iy1,jy0);
195 dz10 = _mm_sub_ps(iz1,jz0);
196 dx20 = _mm_sub_ps(ix2,jx0);
197 dy20 = _mm_sub_ps(iy2,jy0);
198 dz20 = _mm_sub_ps(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
202 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
203 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
205 rinv00 = gmx_mm_invsqrt_ps(rsq00);
206 rinv10 = gmx_mm_invsqrt_ps(rsq10);
207 rinv20 = gmx_mm_invsqrt_ps(rsq20);
209 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
210 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
211 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
215 charge+jnrC+0,charge+jnrD+0);
216 vdwjidx0A = 2*vdwtype[jnrA+0];
217 vdwjidx0B = 2*vdwtype[jnrB+0];
218 vdwjidx0C = 2*vdwtype[jnrC+0];
219 vdwjidx0D = 2*vdwtype[jnrD+0];
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_ps(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_ps(iq0,jq0);
229 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,
231 vdwparam+vdwioffset0+vdwjidx0C,
232 vdwparam+vdwioffset0+vdwjidx0D,
235 /* Calculate table index by multiplying r with table scale and truncate to integer */
236 rt = _mm_mul_ps(r00,vftabscale);
237 vfitab = _mm_cvttps_epi32(rt);
238 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
239 vfitab = _mm_slli_epi32(vfitab,3);
241 /* COULOMB ELECTROSTATICS */
242 velec = _mm_mul_ps(qq00,rinv00);
243 felec = _mm_mul_ps(velec,rinvsq00);
245 /* CUBIC SPLINE TABLE DISPERSION */
246 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
247 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
248 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
249 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
250 _MM_TRANSPOSE4_PS(Y,F,G,H);
251 Heps = _mm_mul_ps(vfeps,H);
252 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
253 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
254 vvdw6 = _mm_mul_ps(c6_00,VV);
255 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
256 fvdw6 = _mm_mul_ps(c6_00,FF);
258 /* CUBIC SPLINE TABLE REPULSION */
259 vfitab = _mm_add_epi32(vfitab,ifour);
260 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
261 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
262 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
263 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
264 _MM_TRANSPOSE4_PS(Y,F,G,H);
265 Heps = _mm_mul_ps(vfeps,H);
266 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
267 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
268 vvdw12 = _mm_mul_ps(c12_00,VV);
269 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
270 fvdw12 = _mm_mul_ps(c12_00,FF);
271 vvdw = _mm_add_ps(vvdw12,vvdw6);
272 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _mm_add_ps(velecsum,velec);
276 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
278 fscal = _mm_add_ps(felec,fvdw);
280 /* Calculate temporary vectorial force */
281 tx = _mm_mul_ps(fscal,dx00);
282 ty = _mm_mul_ps(fscal,dy00);
283 tz = _mm_mul_ps(fscal,dz00);
285 /* Update vectorial force */
286 fix0 = _mm_add_ps(fix0,tx);
287 fiy0 = _mm_add_ps(fiy0,ty);
288 fiz0 = _mm_add_ps(fiz0,tz);
290 fjptrA = f+j_coord_offsetA;
291 fjptrB = f+j_coord_offsetB;
292 fjptrC = f+j_coord_offsetC;
293 fjptrD = f+j_coord_offsetD;
294 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* Compute parameters for interactions between i and j atoms */
301 qq10 = _mm_mul_ps(iq1,jq0);
303 /* COULOMB ELECTROSTATICS */
304 velec = _mm_mul_ps(qq10,rinv10);
305 felec = _mm_mul_ps(velec,rinvsq10);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velecsum = _mm_add_ps(velecsum,velec);
312 /* Calculate temporary vectorial force */
313 tx = _mm_mul_ps(fscal,dx10);
314 ty = _mm_mul_ps(fscal,dy10);
315 tz = _mm_mul_ps(fscal,dz10);
317 /* Update vectorial force */
318 fix1 = _mm_add_ps(fix1,tx);
319 fiy1 = _mm_add_ps(fiy1,ty);
320 fiz1 = _mm_add_ps(fiz1,tz);
322 fjptrA = f+j_coord_offsetA;
323 fjptrB = f+j_coord_offsetB;
324 fjptrC = f+j_coord_offsetC;
325 fjptrD = f+j_coord_offsetD;
326 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 /* Compute parameters for interactions between i and j atoms */
333 qq20 = _mm_mul_ps(iq2,jq0);
335 /* COULOMB ELECTROSTATICS */
336 velec = _mm_mul_ps(qq20,rinv20);
337 felec = _mm_mul_ps(velec,rinvsq20);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_ps(velecsum,velec);
344 /* Calculate temporary vectorial force */
345 tx = _mm_mul_ps(fscal,dx20);
346 ty = _mm_mul_ps(fscal,dy20);
347 tz = _mm_mul_ps(fscal,dz20);
349 /* Update vectorial force */
350 fix2 = _mm_add_ps(fix2,tx);
351 fiy2 = _mm_add_ps(fiy2,ty);
352 fiz2 = _mm_add_ps(fiz2,tz);
354 fjptrA = f+j_coord_offsetA;
355 fjptrB = f+j_coord_offsetB;
356 fjptrC = f+j_coord_offsetC;
357 fjptrD = f+j_coord_offsetD;
358 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
360 /* Inner loop uses 119 flops */
366 /* Get j neighbor index, and coordinate index */
367 jnrlistA = jjnr[jidx];
368 jnrlistB = jjnr[jidx+1];
369 jnrlistC = jjnr[jidx+2];
370 jnrlistD = jjnr[jidx+3];
371 /* Sign of each element will be negative for non-real atoms.
372 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
373 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
375 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
376 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
377 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
378 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
379 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
380 j_coord_offsetA = DIM*jnrA;
381 j_coord_offsetB = DIM*jnrB;
382 j_coord_offsetC = DIM*jnrC;
383 j_coord_offsetD = DIM*jnrD;
385 /* load j atom coordinates */
386 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
387 x+j_coord_offsetC,x+j_coord_offsetD,
390 /* Calculate displacement vector */
391 dx00 = _mm_sub_ps(ix0,jx0);
392 dy00 = _mm_sub_ps(iy0,jy0);
393 dz00 = _mm_sub_ps(iz0,jz0);
394 dx10 = _mm_sub_ps(ix1,jx0);
395 dy10 = _mm_sub_ps(iy1,jy0);
396 dz10 = _mm_sub_ps(iz1,jz0);
397 dx20 = _mm_sub_ps(ix2,jx0);
398 dy20 = _mm_sub_ps(iy2,jy0);
399 dz20 = _mm_sub_ps(iz2,jz0);
401 /* Calculate squared distance and things based on it */
402 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
403 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
404 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
406 rinv00 = gmx_mm_invsqrt_ps(rsq00);
407 rinv10 = gmx_mm_invsqrt_ps(rsq10);
408 rinv20 = gmx_mm_invsqrt_ps(rsq20);
410 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
411 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
412 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
414 /* Load parameters for j particles */
415 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
416 charge+jnrC+0,charge+jnrD+0);
417 vdwjidx0A = 2*vdwtype[jnrA+0];
418 vdwjidx0B = 2*vdwtype[jnrB+0];
419 vdwjidx0C = 2*vdwtype[jnrC+0];
420 vdwjidx0D = 2*vdwtype[jnrD+0];
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 r00 = _mm_mul_ps(rsq00,rinv00);
427 r00 = _mm_andnot_ps(dummy_mask,r00);
429 /* Compute parameters for interactions between i and j atoms */
430 qq00 = _mm_mul_ps(iq0,jq0);
431 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
432 vdwparam+vdwioffset0+vdwjidx0B,
433 vdwparam+vdwioffset0+vdwjidx0C,
434 vdwparam+vdwioffset0+vdwjidx0D,
437 /* Calculate table index by multiplying r with table scale and truncate to integer */
438 rt = _mm_mul_ps(r00,vftabscale);
439 vfitab = _mm_cvttps_epi32(rt);
440 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
441 vfitab = _mm_slli_epi32(vfitab,3);
443 /* COULOMB ELECTROSTATICS */
444 velec = _mm_mul_ps(qq00,rinv00);
445 felec = _mm_mul_ps(velec,rinvsq00);
447 /* CUBIC SPLINE TABLE DISPERSION */
448 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
449 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
450 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
451 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
452 _MM_TRANSPOSE4_PS(Y,F,G,H);
453 Heps = _mm_mul_ps(vfeps,H);
454 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
455 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
456 vvdw6 = _mm_mul_ps(c6_00,VV);
457 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
458 fvdw6 = _mm_mul_ps(c6_00,FF);
460 /* CUBIC SPLINE TABLE REPULSION */
461 vfitab = _mm_add_epi32(vfitab,ifour);
462 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
463 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
464 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
465 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
466 _MM_TRANSPOSE4_PS(Y,F,G,H);
467 Heps = _mm_mul_ps(vfeps,H);
468 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
469 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
470 vvdw12 = _mm_mul_ps(c12_00,VV);
471 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
472 fvdw12 = _mm_mul_ps(c12_00,FF);
473 vvdw = _mm_add_ps(vvdw12,vvdw6);
474 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velec = _mm_andnot_ps(dummy_mask,velec);
478 velecsum = _mm_add_ps(velecsum,velec);
479 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
480 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
482 fscal = _mm_add_ps(felec,fvdw);
484 fscal = _mm_andnot_ps(dummy_mask,fscal);
486 /* Calculate temporary vectorial force */
487 tx = _mm_mul_ps(fscal,dx00);
488 ty = _mm_mul_ps(fscal,dy00);
489 tz = _mm_mul_ps(fscal,dz00);
491 /* Update vectorial force */
492 fix0 = _mm_add_ps(fix0,tx);
493 fiy0 = _mm_add_ps(fiy0,ty);
494 fiz0 = _mm_add_ps(fiz0,tz);
496 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
497 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
498 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
499 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
500 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* Compute parameters for interactions between i and j atoms */
507 qq10 = _mm_mul_ps(iq1,jq0);
509 /* COULOMB ELECTROSTATICS */
510 velec = _mm_mul_ps(qq10,rinv10);
511 felec = _mm_mul_ps(velec,rinvsq10);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm_andnot_ps(dummy_mask,velec);
515 velecsum = _mm_add_ps(velecsum,velec);
519 fscal = _mm_andnot_ps(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm_mul_ps(fscal,dx10);
523 ty = _mm_mul_ps(fscal,dy10);
524 tz = _mm_mul_ps(fscal,dz10);
526 /* Update vectorial force */
527 fix1 = _mm_add_ps(fix1,tx);
528 fiy1 = _mm_add_ps(fiy1,ty);
529 fiz1 = _mm_add_ps(fiz1,tz);
531 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
532 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
533 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
534 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
535 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 /* Compute parameters for interactions between i and j atoms */
542 qq20 = _mm_mul_ps(iq2,jq0);
544 /* COULOMB ELECTROSTATICS */
545 velec = _mm_mul_ps(qq20,rinv20);
546 felec = _mm_mul_ps(velec,rinvsq20);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm_andnot_ps(dummy_mask,velec);
550 velecsum = _mm_add_ps(velecsum,velec);
554 fscal = _mm_andnot_ps(dummy_mask,fscal);
556 /* Calculate temporary vectorial force */
557 tx = _mm_mul_ps(fscal,dx20);
558 ty = _mm_mul_ps(fscal,dy20);
559 tz = _mm_mul_ps(fscal,dz20);
561 /* Update vectorial force */
562 fix2 = _mm_add_ps(fix2,tx);
563 fiy2 = _mm_add_ps(fiy2,ty);
564 fiz2 = _mm_add_ps(fiz2,tz);
566 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
567 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
568 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
569 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
572 /* Inner loop uses 120 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);
583 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
585 /* Increment number of inner iterations */
586 inneriter += j_index_end - j_index_start;
588 /* Outer loop uses 20 flops */
591 /* Increment number of outer iterations */
594 /* Update outer/inner flops */
596 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
599 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sse2_single
600 * Electrostatics interaction: Coulomb
601 * VdW interaction: CubicSplineTable
602 * Geometry: Water3-Particle
603 * Calculate force/pot: Force
606 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sse2_single
607 (t_nblist * gmx_restrict nlist,
608 rvec * gmx_restrict xx,
609 rvec * gmx_restrict ff,
610 t_forcerec * gmx_restrict fr,
611 t_mdatoms * gmx_restrict mdatoms,
612 nb_kernel_data_t * gmx_restrict kernel_data,
613 t_nrnb * gmx_restrict nrnb)
615 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
616 * just 0 for non-waters.
617 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
618 * jnr indices corresponding to data put in the four positions in the SIMD register.
620 int i_shift_offset,i_coord_offset,outeriter,inneriter;
621 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
622 int jnrA,jnrB,jnrC,jnrD;
623 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
624 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
625 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
627 real *shiftvec,*fshift,*x,*f;
628 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
630 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
632 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
634 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
636 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
637 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
638 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
639 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
640 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
641 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
642 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
645 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
648 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
649 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
651 __m128i ifour = _mm_set1_epi32(4);
652 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
654 __m128 dummy_mask,cutoff_mask;
655 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
656 __m128 one = _mm_set1_ps(1.0);
657 __m128 two = _mm_set1_ps(2.0);
663 jindex = nlist->jindex;
665 shiftidx = nlist->shift;
667 shiftvec = fr->shift_vec[0];
668 fshift = fr->fshift[0];
669 facel = _mm_set1_ps(fr->epsfac);
670 charge = mdatoms->chargeA;
671 nvdwtype = fr->ntype;
673 vdwtype = mdatoms->typeA;
675 vftab = kernel_data->table_vdw->data;
676 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
678 /* Setup water-specific parameters */
679 inr = nlist->iinr[0];
680 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
681 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
682 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
683 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
685 /* Avoid stupid compiler warnings */
686 jnrA = jnrB = jnrC = jnrD = 0;
695 for(iidx=0;iidx<4*DIM;iidx++)
700 /* Start outer loop over neighborlists */
701 for(iidx=0; iidx<nri; iidx++)
703 /* Load shift vector for this list */
704 i_shift_offset = DIM*shiftidx[iidx];
706 /* Load limits for loop over neighbors */
707 j_index_start = jindex[iidx];
708 j_index_end = jindex[iidx+1];
710 /* Get outer coordinate index */
712 i_coord_offset = DIM*inr;
714 /* Load i particle coords and add shift vector */
715 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
716 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
718 fix0 = _mm_setzero_ps();
719 fiy0 = _mm_setzero_ps();
720 fiz0 = _mm_setzero_ps();
721 fix1 = _mm_setzero_ps();
722 fiy1 = _mm_setzero_ps();
723 fiz1 = _mm_setzero_ps();
724 fix2 = _mm_setzero_ps();
725 fiy2 = _mm_setzero_ps();
726 fiz2 = _mm_setzero_ps();
728 /* Start inner kernel loop */
729 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
732 /* Get j neighbor index, and coordinate index */
737 j_coord_offsetA = DIM*jnrA;
738 j_coord_offsetB = DIM*jnrB;
739 j_coord_offsetC = DIM*jnrC;
740 j_coord_offsetD = DIM*jnrD;
742 /* load j atom coordinates */
743 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
744 x+j_coord_offsetC,x+j_coord_offsetD,
747 /* Calculate displacement vector */
748 dx00 = _mm_sub_ps(ix0,jx0);
749 dy00 = _mm_sub_ps(iy0,jy0);
750 dz00 = _mm_sub_ps(iz0,jz0);
751 dx10 = _mm_sub_ps(ix1,jx0);
752 dy10 = _mm_sub_ps(iy1,jy0);
753 dz10 = _mm_sub_ps(iz1,jz0);
754 dx20 = _mm_sub_ps(ix2,jx0);
755 dy20 = _mm_sub_ps(iy2,jy0);
756 dz20 = _mm_sub_ps(iz2,jz0);
758 /* Calculate squared distance and things based on it */
759 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
760 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
761 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
763 rinv00 = gmx_mm_invsqrt_ps(rsq00);
764 rinv10 = gmx_mm_invsqrt_ps(rsq10);
765 rinv20 = gmx_mm_invsqrt_ps(rsq20);
767 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
768 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
769 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
771 /* Load parameters for j particles */
772 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
773 charge+jnrC+0,charge+jnrD+0);
774 vdwjidx0A = 2*vdwtype[jnrA+0];
775 vdwjidx0B = 2*vdwtype[jnrB+0];
776 vdwjidx0C = 2*vdwtype[jnrC+0];
777 vdwjidx0D = 2*vdwtype[jnrD+0];
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 r00 = _mm_mul_ps(rsq00,rinv00);
785 /* Compute parameters for interactions between i and j atoms */
786 qq00 = _mm_mul_ps(iq0,jq0);
787 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
788 vdwparam+vdwioffset0+vdwjidx0B,
789 vdwparam+vdwioffset0+vdwjidx0C,
790 vdwparam+vdwioffset0+vdwjidx0D,
793 /* Calculate table index by multiplying r with table scale and truncate to integer */
794 rt = _mm_mul_ps(r00,vftabscale);
795 vfitab = _mm_cvttps_epi32(rt);
796 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
797 vfitab = _mm_slli_epi32(vfitab,3);
799 /* COULOMB ELECTROSTATICS */
800 velec = _mm_mul_ps(qq00,rinv00);
801 felec = _mm_mul_ps(velec,rinvsq00);
803 /* CUBIC SPLINE TABLE DISPERSION */
804 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
805 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
806 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
807 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
808 _MM_TRANSPOSE4_PS(Y,F,G,H);
809 Heps = _mm_mul_ps(vfeps,H);
810 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
811 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
812 fvdw6 = _mm_mul_ps(c6_00,FF);
814 /* CUBIC SPLINE TABLE REPULSION */
815 vfitab = _mm_add_epi32(vfitab,ifour);
816 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
817 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
818 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
819 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
820 _MM_TRANSPOSE4_PS(Y,F,G,H);
821 Heps = _mm_mul_ps(vfeps,H);
822 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
823 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
824 fvdw12 = _mm_mul_ps(c12_00,FF);
825 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
827 fscal = _mm_add_ps(felec,fvdw);
829 /* Calculate temporary vectorial force */
830 tx = _mm_mul_ps(fscal,dx00);
831 ty = _mm_mul_ps(fscal,dy00);
832 tz = _mm_mul_ps(fscal,dz00);
834 /* Update vectorial force */
835 fix0 = _mm_add_ps(fix0,tx);
836 fiy0 = _mm_add_ps(fiy0,ty);
837 fiz0 = _mm_add_ps(fiz0,tz);
839 fjptrA = f+j_coord_offsetA;
840 fjptrB = f+j_coord_offsetB;
841 fjptrC = f+j_coord_offsetC;
842 fjptrD = f+j_coord_offsetD;
843 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 /* Compute parameters for interactions between i and j atoms */
850 qq10 = _mm_mul_ps(iq1,jq0);
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm_mul_ps(qq10,rinv10);
854 felec = _mm_mul_ps(velec,rinvsq10);
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_ps(fscal,dx10);
860 ty = _mm_mul_ps(fscal,dy10);
861 tz = _mm_mul_ps(fscal,dz10);
863 /* Update vectorial force */
864 fix1 = _mm_add_ps(fix1,tx);
865 fiy1 = _mm_add_ps(fiy1,ty);
866 fiz1 = _mm_add_ps(fiz1,tz);
868 fjptrA = f+j_coord_offsetA;
869 fjptrB = f+j_coord_offsetB;
870 fjptrC = f+j_coord_offsetC;
871 fjptrD = f+j_coord_offsetD;
872 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
878 /* Compute parameters for interactions between i and j atoms */
879 qq20 = _mm_mul_ps(iq2,jq0);
881 /* COULOMB ELECTROSTATICS */
882 velec = _mm_mul_ps(qq20,rinv20);
883 felec = _mm_mul_ps(velec,rinvsq20);
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx20);
889 ty = _mm_mul_ps(fscal,dy20);
890 tz = _mm_mul_ps(fscal,dz20);
892 /* Update vectorial force */
893 fix2 = _mm_add_ps(fix2,tx);
894 fiy2 = _mm_add_ps(fiy2,ty);
895 fiz2 = _mm_add_ps(fiz2,tz);
897 fjptrA = f+j_coord_offsetA;
898 fjptrB = f+j_coord_offsetB;
899 fjptrC = f+j_coord_offsetC;
900 fjptrD = f+j_coord_offsetD;
901 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
903 /* Inner loop uses 108 flops */
909 /* Get j neighbor index, and coordinate index */
910 jnrlistA = jjnr[jidx];
911 jnrlistB = jjnr[jidx+1];
912 jnrlistC = jjnr[jidx+2];
913 jnrlistD = jjnr[jidx+3];
914 /* Sign of each element will be negative for non-real atoms.
915 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
916 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
918 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
919 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
920 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
921 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
922 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
923 j_coord_offsetA = DIM*jnrA;
924 j_coord_offsetB = DIM*jnrB;
925 j_coord_offsetC = DIM*jnrC;
926 j_coord_offsetD = DIM*jnrD;
928 /* load j atom coordinates */
929 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
930 x+j_coord_offsetC,x+j_coord_offsetD,
933 /* Calculate displacement vector */
934 dx00 = _mm_sub_ps(ix0,jx0);
935 dy00 = _mm_sub_ps(iy0,jy0);
936 dz00 = _mm_sub_ps(iz0,jz0);
937 dx10 = _mm_sub_ps(ix1,jx0);
938 dy10 = _mm_sub_ps(iy1,jy0);
939 dz10 = _mm_sub_ps(iz1,jz0);
940 dx20 = _mm_sub_ps(ix2,jx0);
941 dy20 = _mm_sub_ps(iy2,jy0);
942 dz20 = _mm_sub_ps(iz2,jz0);
944 /* Calculate squared distance and things based on it */
945 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
946 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
947 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
949 rinv00 = gmx_mm_invsqrt_ps(rsq00);
950 rinv10 = gmx_mm_invsqrt_ps(rsq10);
951 rinv20 = gmx_mm_invsqrt_ps(rsq20);
953 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
954 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
955 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
957 /* Load parameters for j particles */
958 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
959 charge+jnrC+0,charge+jnrD+0);
960 vdwjidx0A = 2*vdwtype[jnrA+0];
961 vdwjidx0B = 2*vdwtype[jnrB+0];
962 vdwjidx0C = 2*vdwtype[jnrC+0];
963 vdwjidx0D = 2*vdwtype[jnrD+0];
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 r00 = _mm_mul_ps(rsq00,rinv00);
970 r00 = _mm_andnot_ps(dummy_mask,r00);
972 /* Compute parameters for interactions between i and j atoms */
973 qq00 = _mm_mul_ps(iq0,jq0);
974 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
975 vdwparam+vdwioffset0+vdwjidx0B,
976 vdwparam+vdwioffset0+vdwjidx0C,
977 vdwparam+vdwioffset0+vdwjidx0D,
980 /* Calculate table index by multiplying r with table scale and truncate to integer */
981 rt = _mm_mul_ps(r00,vftabscale);
982 vfitab = _mm_cvttps_epi32(rt);
983 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
984 vfitab = _mm_slli_epi32(vfitab,3);
986 /* COULOMB ELECTROSTATICS */
987 velec = _mm_mul_ps(qq00,rinv00);
988 felec = _mm_mul_ps(velec,rinvsq00);
990 /* CUBIC SPLINE TABLE DISPERSION */
991 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
992 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
993 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
994 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
995 _MM_TRANSPOSE4_PS(Y,F,G,H);
996 Heps = _mm_mul_ps(vfeps,H);
997 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
998 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
999 fvdw6 = _mm_mul_ps(c6_00,FF);
1001 /* CUBIC SPLINE TABLE REPULSION */
1002 vfitab = _mm_add_epi32(vfitab,ifour);
1003 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1004 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1005 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1006 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1007 _MM_TRANSPOSE4_PS(Y,F,G,H);
1008 Heps = _mm_mul_ps(vfeps,H);
1009 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1010 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1011 fvdw12 = _mm_mul_ps(c12_00,FF);
1012 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1014 fscal = _mm_add_ps(felec,fvdw);
1016 fscal = _mm_andnot_ps(dummy_mask,fscal);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_ps(fscal,dx00);
1020 ty = _mm_mul_ps(fscal,dy00);
1021 tz = _mm_mul_ps(fscal,dz00);
1023 /* Update vectorial force */
1024 fix0 = _mm_add_ps(fix0,tx);
1025 fiy0 = _mm_add_ps(fiy0,ty);
1026 fiz0 = _mm_add_ps(fiz0,tz);
1028 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1029 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1030 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1031 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1032 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 /* Compute parameters for interactions between i and j atoms */
1039 qq10 = _mm_mul_ps(iq1,jq0);
1041 /* COULOMB ELECTROSTATICS */
1042 velec = _mm_mul_ps(qq10,rinv10);
1043 felec = _mm_mul_ps(velec,rinvsq10);
1047 fscal = _mm_andnot_ps(dummy_mask,fscal);
1049 /* Calculate temporary vectorial force */
1050 tx = _mm_mul_ps(fscal,dx10);
1051 ty = _mm_mul_ps(fscal,dy10);
1052 tz = _mm_mul_ps(fscal,dz10);
1054 /* Update vectorial force */
1055 fix1 = _mm_add_ps(fix1,tx);
1056 fiy1 = _mm_add_ps(fiy1,ty);
1057 fiz1 = _mm_add_ps(fiz1,tz);
1059 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1060 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1061 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1062 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1063 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 /* Compute parameters for interactions between i and j atoms */
1070 qq20 = _mm_mul_ps(iq2,jq0);
1072 /* COULOMB ELECTROSTATICS */
1073 velec = _mm_mul_ps(qq20,rinv20);
1074 felec = _mm_mul_ps(velec,rinvsq20);
1078 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm_mul_ps(fscal,dx20);
1082 ty = _mm_mul_ps(fscal,dy20);
1083 tz = _mm_mul_ps(fscal,dz20);
1085 /* Update vectorial force */
1086 fix2 = _mm_add_ps(fix2,tx);
1087 fiy2 = _mm_add_ps(fiy2,ty);
1088 fiz2 = _mm_add_ps(fiz2,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;
1094 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1096 /* Inner loop uses 109 flops */
1099 /* End of innermost loop */
1101 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1102 f+i_coord_offset,fshift+i_shift_offset);
1104 /* Increment number of inner iterations */
1105 inneriter += j_index_end - j_index_start;
1107 /* Outer loop uses 18 flops */
1110 /* Increment number of outer iterations */
1113 /* Update outer/inner flops */
1115 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);