2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_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 AVX_128, 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 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 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_ps(fr->ic->k_rf);
120 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
121 crf = _mm_set1_ps(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_vdw->data;
127 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
132 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
133 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 jq0 = _mm_set1_ps(charge[inr+0]);
137 jq1 = _mm_set1_ps(charge[inr+1]);
138 jq2 = _mm_set1_ps(charge[inr+2]);
139 vdwjidx0A = 2*vdwtype[inr+0];
140 qq00 = _mm_mul_ps(iq0,jq0);
141 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
142 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
143 qq01 = _mm_mul_ps(iq0,jq1);
144 qq02 = _mm_mul_ps(iq0,jq2);
145 qq10 = _mm_mul_ps(iq1,jq0);
146 qq11 = _mm_mul_ps(iq1,jq1);
147 qq12 = _mm_mul_ps(iq1,jq2);
148 qq20 = _mm_mul_ps(iq2,jq0);
149 qq21 = _mm_mul_ps(iq2,jq1);
150 qq22 = _mm_mul_ps(iq2,jq2);
152 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
153 rcutoff_scalar = fr->rcoulomb;
154 rcutoff = _mm_set1_ps(rcutoff_scalar);
155 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
157 /* Avoid stupid compiler warnings */
158 jnrA = jnrB = jnrC = jnrD = 0;
167 for(iidx=0;iidx<4*DIM;iidx++)
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190 fix0 = _mm_setzero_ps();
191 fiy0 = _mm_setzero_ps();
192 fiz0 = _mm_setzero_ps();
193 fix1 = _mm_setzero_ps();
194 fiy1 = _mm_setzero_ps();
195 fiz1 = _mm_setzero_ps();
196 fix2 = _mm_setzero_ps();
197 fiy2 = _mm_setzero_ps();
198 fiz2 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx01 = _mm_sub_ps(ix0,jx1);
228 dy01 = _mm_sub_ps(iy0,jy1);
229 dz01 = _mm_sub_ps(iz0,jz1);
230 dx02 = _mm_sub_ps(ix0,jx2);
231 dy02 = _mm_sub_ps(iy0,jy2);
232 dz02 = _mm_sub_ps(iz0,jz2);
233 dx10 = _mm_sub_ps(ix1,jx0);
234 dy10 = _mm_sub_ps(iy1,jy0);
235 dz10 = _mm_sub_ps(iz1,jz0);
236 dx11 = _mm_sub_ps(ix1,jx1);
237 dy11 = _mm_sub_ps(iy1,jy1);
238 dz11 = _mm_sub_ps(iz1,jz1);
239 dx12 = _mm_sub_ps(ix1,jx2);
240 dy12 = _mm_sub_ps(iy1,jy2);
241 dz12 = _mm_sub_ps(iz1,jz2);
242 dx20 = _mm_sub_ps(ix2,jx0);
243 dy20 = _mm_sub_ps(iy2,jy0);
244 dz20 = _mm_sub_ps(iz2,jz0);
245 dx21 = _mm_sub_ps(ix2,jx1);
246 dy21 = _mm_sub_ps(iy2,jy1);
247 dz21 = _mm_sub_ps(iz2,jz1);
248 dx22 = _mm_sub_ps(ix2,jx2);
249 dy22 = _mm_sub_ps(iy2,jy2);
250 dz22 = _mm_sub_ps(iz2,jz2);
252 /* Calculate squared distance and things based on it */
253 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
254 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
255 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
256 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
257 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
259 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
260 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263 rinv00 = gmx_mm_invsqrt_ps(rsq00);
264 rinv01 = gmx_mm_invsqrt_ps(rsq01);
265 rinv02 = gmx_mm_invsqrt_ps(rsq02);
266 rinv10 = gmx_mm_invsqrt_ps(rsq10);
267 rinv11 = gmx_mm_invsqrt_ps(rsq11);
268 rinv12 = gmx_mm_invsqrt_ps(rsq12);
269 rinv20 = gmx_mm_invsqrt_ps(rsq20);
270 rinv21 = gmx_mm_invsqrt_ps(rsq21);
271 rinv22 = gmx_mm_invsqrt_ps(rsq22);
273 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
274 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
275 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
276 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
277 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
278 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
279 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
280 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
281 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
283 fjx0 = _mm_setzero_ps();
284 fjy0 = _mm_setzero_ps();
285 fjz0 = _mm_setzero_ps();
286 fjx1 = _mm_setzero_ps();
287 fjy1 = _mm_setzero_ps();
288 fjz1 = _mm_setzero_ps();
289 fjx2 = _mm_setzero_ps();
290 fjy2 = _mm_setzero_ps();
291 fjz2 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 if (gmx_mm_any_lt(rsq00,rcutoff2))
300 r00 = _mm_mul_ps(rsq00,rinv00);
302 /* Calculate table index by multiplying r with table scale and truncate to integer */
303 rt = _mm_mul_ps(r00,vftabscale);
304 vfitab = _mm_cvttps_epi32(rt);
306 vfeps = _mm_frcz_ps(rt);
308 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
310 twovfeps = _mm_add_ps(vfeps,vfeps);
311 vfitab = _mm_slli_epi32(vfitab,3);
313 /* REACTION-FIELD ELECTROSTATICS */
314 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
315 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
317 /* CUBIC SPLINE TABLE DISPERSION */
318 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
319 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
320 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
321 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
322 _MM_TRANSPOSE4_PS(Y,F,G,H);
323 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
324 VV = _mm_macc_ps(vfeps,Fp,Y);
325 vvdw6 = _mm_mul_ps(c6_00,VV);
326 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
327 fvdw6 = _mm_mul_ps(c6_00,FF);
329 /* CUBIC SPLINE TABLE REPULSION */
330 vfitab = _mm_add_epi32(vfitab,ifour);
331 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
333 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
334 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
335 _MM_TRANSPOSE4_PS(Y,F,G,H);
336 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
337 VV = _mm_macc_ps(vfeps,Fp,Y);
338 vvdw12 = _mm_mul_ps(c12_00,VV);
339 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
340 fvdw12 = _mm_mul_ps(c12_00,FF);
341 vvdw = _mm_add_ps(vvdw12,vvdw6);
342 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
344 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velec = _mm_and_ps(velec,cutoff_mask);
348 velecsum = _mm_add_ps(velecsum,velec);
349 vvdw = _mm_and_ps(vvdw,cutoff_mask);
350 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
352 fscal = _mm_add_ps(felec,fvdw);
354 fscal = _mm_and_ps(fscal,cutoff_mask);
356 /* Update vectorial force */
357 fix0 = _mm_macc_ps(dx00,fscal,fix0);
358 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
359 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
361 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
362 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
363 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 if (gmx_mm_any_lt(rsq01,rcutoff2))
374 /* REACTION-FIELD ELECTROSTATICS */
375 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
376 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
378 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm_and_ps(velec,cutoff_mask);
382 velecsum = _mm_add_ps(velecsum,velec);
386 fscal = _mm_and_ps(fscal,cutoff_mask);
388 /* Update vectorial force */
389 fix0 = _mm_macc_ps(dx01,fscal,fix0);
390 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
391 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
393 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
394 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
395 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 if (gmx_mm_any_lt(rsq02,rcutoff2))
406 /* REACTION-FIELD ELECTROSTATICS */
407 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
408 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
410 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velec = _mm_and_ps(velec,cutoff_mask);
414 velecsum = _mm_add_ps(velecsum,velec);
418 fscal = _mm_and_ps(fscal,cutoff_mask);
420 /* Update vectorial force */
421 fix0 = _mm_macc_ps(dx02,fscal,fix0);
422 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
423 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
425 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
426 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
427 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 if (gmx_mm_any_lt(rsq10,rcutoff2))
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
440 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
442 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velec = _mm_and_ps(velec,cutoff_mask);
446 velecsum = _mm_add_ps(velecsum,velec);
450 fscal = _mm_and_ps(fscal,cutoff_mask);
452 /* Update vectorial force */
453 fix1 = _mm_macc_ps(dx10,fscal,fix1);
454 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
455 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
457 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
458 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
459 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 if (gmx_mm_any_lt(rsq11,rcutoff2))
470 /* REACTION-FIELD ELECTROSTATICS */
471 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
472 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
474 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velec = _mm_and_ps(velec,cutoff_mask);
478 velecsum = _mm_add_ps(velecsum,velec);
482 fscal = _mm_and_ps(fscal,cutoff_mask);
484 /* Update vectorial force */
485 fix1 = _mm_macc_ps(dx11,fscal,fix1);
486 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
487 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
489 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
490 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
491 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 if (gmx_mm_any_lt(rsq12,rcutoff2))
502 /* REACTION-FIELD ELECTROSTATICS */
503 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
504 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
506 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm_and_ps(velec,cutoff_mask);
510 velecsum = _mm_add_ps(velecsum,velec);
514 fscal = _mm_and_ps(fscal,cutoff_mask);
516 /* Update vectorial force */
517 fix1 = _mm_macc_ps(dx12,fscal,fix1);
518 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
519 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
521 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
522 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
523 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 if (gmx_mm_any_lt(rsq20,rcutoff2))
534 /* REACTION-FIELD ELECTROSTATICS */
535 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
536 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
538 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_and_ps(velec,cutoff_mask);
542 velecsum = _mm_add_ps(velecsum,velec);
546 fscal = _mm_and_ps(fscal,cutoff_mask);
548 /* Update vectorial force */
549 fix2 = _mm_macc_ps(dx20,fscal,fix2);
550 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
551 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
553 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
554 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
555 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 if (gmx_mm_any_lt(rsq21,rcutoff2))
566 /* REACTION-FIELD ELECTROSTATICS */
567 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
568 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
570 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_and_ps(velec,cutoff_mask);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 /* Update vectorial force */
581 fix2 = _mm_macc_ps(dx21,fscal,fix2);
582 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
583 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
585 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
586 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
587 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 if (gmx_mm_any_lt(rsq22,rcutoff2))
598 /* REACTION-FIELD ELECTROSTATICS */
599 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
600 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
602 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_and_ps(velec,cutoff_mask);
606 velecsum = _mm_add_ps(velecsum,velec);
610 fscal = _mm_and_ps(fscal,cutoff_mask);
612 /* Update vectorial force */
613 fix2 = _mm_macc_ps(dx22,fscal,fix2);
614 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
615 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
617 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
618 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
619 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
623 fjptrA = f+j_coord_offsetA;
624 fjptrB = f+j_coord_offsetB;
625 fjptrC = f+j_coord_offsetC;
626 fjptrD = f+j_coord_offsetD;
628 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
629 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
631 /* Inner loop uses 387 flops */
637 /* Get j neighbor index, and coordinate index */
638 jnrlistA = jjnr[jidx];
639 jnrlistB = jjnr[jidx+1];
640 jnrlistC = jjnr[jidx+2];
641 jnrlistD = jjnr[jidx+3];
642 /* Sign of each element will be negative for non-real atoms.
643 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
644 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
646 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
647 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
648 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
649 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
650 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
651 j_coord_offsetA = DIM*jnrA;
652 j_coord_offsetB = DIM*jnrB;
653 j_coord_offsetC = DIM*jnrC;
654 j_coord_offsetD = DIM*jnrD;
656 /* load j atom coordinates */
657 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
658 x+j_coord_offsetC,x+j_coord_offsetD,
659 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
661 /* Calculate displacement vector */
662 dx00 = _mm_sub_ps(ix0,jx0);
663 dy00 = _mm_sub_ps(iy0,jy0);
664 dz00 = _mm_sub_ps(iz0,jz0);
665 dx01 = _mm_sub_ps(ix0,jx1);
666 dy01 = _mm_sub_ps(iy0,jy1);
667 dz01 = _mm_sub_ps(iz0,jz1);
668 dx02 = _mm_sub_ps(ix0,jx2);
669 dy02 = _mm_sub_ps(iy0,jy2);
670 dz02 = _mm_sub_ps(iz0,jz2);
671 dx10 = _mm_sub_ps(ix1,jx0);
672 dy10 = _mm_sub_ps(iy1,jy0);
673 dz10 = _mm_sub_ps(iz1,jz0);
674 dx11 = _mm_sub_ps(ix1,jx1);
675 dy11 = _mm_sub_ps(iy1,jy1);
676 dz11 = _mm_sub_ps(iz1,jz1);
677 dx12 = _mm_sub_ps(ix1,jx2);
678 dy12 = _mm_sub_ps(iy1,jy2);
679 dz12 = _mm_sub_ps(iz1,jz2);
680 dx20 = _mm_sub_ps(ix2,jx0);
681 dy20 = _mm_sub_ps(iy2,jy0);
682 dz20 = _mm_sub_ps(iz2,jz0);
683 dx21 = _mm_sub_ps(ix2,jx1);
684 dy21 = _mm_sub_ps(iy2,jy1);
685 dz21 = _mm_sub_ps(iz2,jz1);
686 dx22 = _mm_sub_ps(ix2,jx2);
687 dy22 = _mm_sub_ps(iy2,jy2);
688 dz22 = _mm_sub_ps(iz2,jz2);
690 /* Calculate squared distance and things based on it */
691 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
692 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
693 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
694 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
695 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
696 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
697 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
698 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
699 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
701 rinv00 = gmx_mm_invsqrt_ps(rsq00);
702 rinv01 = gmx_mm_invsqrt_ps(rsq01);
703 rinv02 = gmx_mm_invsqrt_ps(rsq02);
704 rinv10 = gmx_mm_invsqrt_ps(rsq10);
705 rinv11 = gmx_mm_invsqrt_ps(rsq11);
706 rinv12 = gmx_mm_invsqrt_ps(rsq12);
707 rinv20 = gmx_mm_invsqrt_ps(rsq20);
708 rinv21 = gmx_mm_invsqrt_ps(rsq21);
709 rinv22 = gmx_mm_invsqrt_ps(rsq22);
711 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
712 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
713 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
714 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
715 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
716 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
717 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
718 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
719 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
721 fjx0 = _mm_setzero_ps();
722 fjy0 = _mm_setzero_ps();
723 fjz0 = _mm_setzero_ps();
724 fjx1 = _mm_setzero_ps();
725 fjy1 = _mm_setzero_ps();
726 fjz1 = _mm_setzero_ps();
727 fjx2 = _mm_setzero_ps();
728 fjy2 = _mm_setzero_ps();
729 fjz2 = _mm_setzero_ps();
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 if (gmx_mm_any_lt(rsq00,rcutoff2))
738 r00 = _mm_mul_ps(rsq00,rinv00);
739 r00 = _mm_andnot_ps(dummy_mask,r00);
741 /* Calculate table index by multiplying r with table scale and truncate to integer */
742 rt = _mm_mul_ps(r00,vftabscale);
743 vfitab = _mm_cvttps_epi32(rt);
745 vfeps = _mm_frcz_ps(rt);
747 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
749 twovfeps = _mm_add_ps(vfeps,vfeps);
750 vfitab = _mm_slli_epi32(vfitab,3);
752 /* REACTION-FIELD ELECTROSTATICS */
753 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
754 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
756 /* CUBIC SPLINE TABLE DISPERSION */
757 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
758 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
759 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
760 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
761 _MM_TRANSPOSE4_PS(Y,F,G,H);
762 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
763 VV = _mm_macc_ps(vfeps,Fp,Y);
764 vvdw6 = _mm_mul_ps(c6_00,VV);
765 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
766 fvdw6 = _mm_mul_ps(c6_00,FF);
768 /* CUBIC SPLINE TABLE REPULSION */
769 vfitab = _mm_add_epi32(vfitab,ifour);
770 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
771 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
772 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
773 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
774 _MM_TRANSPOSE4_PS(Y,F,G,H);
775 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
776 VV = _mm_macc_ps(vfeps,Fp,Y);
777 vvdw12 = _mm_mul_ps(c12_00,VV);
778 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
779 fvdw12 = _mm_mul_ps(c12_00,FF);
780 vvdw = _mm_add_ps(vvdw12,vvdw6);
781 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
783 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
785 /* Update potential sum for this i atom from the interaction with this j atom. */
786 velec = _mm_and_ps(velec,cutoff_mask);
787 velec = _mm_andnot_ps(dummy_mask,velec);
788 velecsum = _mm_add_ps(velecsum,velec);
789 vvdw = _mm_and_ps(vvdw,cutoff_mask);
790 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
791 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
793 fscal = _mm_add_ps(felec,fvdw);
795 fscal = _mm_and_ps(fscal,cutoff_mask);
797 fscal = _mm_andnot_ps(dummy_mask,fscal);
799 /* Update vectorial force */
800 fix0 = _mm_macc_ps(dx00,fscal,fix0);
801 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
802 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
804 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
805 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
806 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 if (gmx_mm_any_lt(rsq01,rcutoff2))
817 /* REACTION-FIELD ELECTROSTATICS */
818 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
819 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
821 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 velec = _mm_and_ps(velec,cutoff_mask);
825 velec = _mm_andnot_ps(dummy_mask,velec);
826 velecsum = _mm_add_ps(velecsum,velec);
830 fscal = _mm_and_ps(fscal,cutoff_mask);
832 fscal = _mm_andnot_ps(dummy_mask,fscal);
834 /* Update vectorial force */
835 fix0 = _mm_macc_ps(dx01,fscal,fix0);
836 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
837 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
839 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
840 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
841 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 if (gmx_mm_any_lt(rsq02,rcutoff2))
852 /* REACTION-FIELD ELECTROSTATICS */
853 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
854 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
856 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
858 /* Update potential sum for this i atom from the interaction with this j atom. */
859 velec = _mm_and_ps(velec,cutoff_mask);
860 velec = _mm_andnot_ps(dummy_mask,velec);
861 velecsum = _mm_add_ps(velecsum,velec);
865 fscal = _mm_and_ps(fscal,cutoff_mask);
867 fscal = _mm_andnot_ps(dummy_mask,fscal);
869 /* Update vectorial force */
870 fix0 = _mm_macc_ps(dx02,fscal,fix0);
871 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
872 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
874 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
875 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
876 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 if (gmx_mm_any_lt(rsq10,rcutoff2))
887 /* REACTION-FIELD ELECTROSTATICS */
888 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
889 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
891 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
893 /* Update potential sum for this i atom from the interaction with this j atom. */
894 velec = _mm_and_ps(velec,cutoff_mask);
895 velec = _mm_andnot_ps(dummy_mask,velec);
896 velecsum = _mm_add_ps(velecsum,velec);
900 fscal = _mm_and_ps(fscal,cutoff_mask);
902 fscal = _mm_andnot_ps(dummy_mask,fscal);
904 /* Update vectorial force */
905 fix1 = _mm_macc_ps(dx10,fscal,fix1);
906 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
907 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
909 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
910 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
911 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 if (gmx_mm_any_lt(rsq11,rcutoff2))
922 /* REACTION-FIELD ELECTROSTATICS */
923 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
924 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
926 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_and_ps(velec,cutoff_mask);
930 velec = _mm_andnot_ps(dummy_mask,velec);
931 velecsum = _mm_add_ps(velecsum,velec);
935 fscal = _mm_and_ps(fscal,cutoff_mask);
937 fscal = _mm_andnot_ps(dummy_mask,fscal);
939 /* Update vectorial force */
940 fix1 = _mm_macc_ps(dx11,fscal,fix1);
941 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
942 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
944 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
945 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
946 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 if (gmx_mm_any_lt(rsq12,rcutoff2))
957 /* REACTION-FIELD ELECTROSTATICS */
958 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
959 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
961 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
963 /* Update potential sum for this i atom from the interaction with this j atom. */
964 velec = _mm_and_ps(velec,cutoff_mask);
965 velec = _mm_andnot_ps(dummy_mask,velec);
966 velecsum = _mm_add_ps(velecsum,velec);
970 fscal = _mm_and_ps(fscal,cutoff_mask);
972 fscal = _mm_andnot_ps(dummy_mask,fscal);
974 /* Update vectorial force */
975 fix1 = _mm_macc_ps(dx12,fscal,fix1);
976 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
977 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
979 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
980 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
981 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 if (gmx_mm_any_lt(rsq20,rcutoff2))
992 /* REACTION-FIELD ELECTROSTATICS */
993 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
994 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
996 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
998 /* Update potential sum for this i atom from the interaction with this j atom. */
999 velec = _mm_and_ps(velec,cutoff_mask);
1000 velec = _mm_andnot_ps(dummy_mask,velec);
1001 velecsum = _mm_add_ps(velecsum,velec);
1005 fscal = _mm_and_ps(fscal,cutoff_mask);
1007 fscal = _mm_andnot_ps(dummy_mask,fscal);
1009 /* Update vectorial force */
1010 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1011 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1012 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1014 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1015 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1016 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 if (gmx_mm_any_lt(rsq21,rcutoff2))
1027 /* REACTION-FIELD ELECTROSTATICS */
1028 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
1029 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1031 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1033 /* Update potential sum for this i atom from the interaction with this j atom. */
1034 velec = _mm_and_ps(velec,cutoff_mask);
1035 velec = _mm_andnot_ps(dummy_mask,velec);
1036 velecsum = _mm_add_ps(velecsum,velec);
1040 fscal = _mm_and_ps(fscal,cutoff_mask);
1042 fscal = _mm_andnot_ps(dummy_mask,fscal);
1044 /* Update vectorial force */
1045 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1046 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1047 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1049 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1050 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1051 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 if (gmx_mm_any_lt(rsq22,rcutoff2))
1062 /* REACTION-FIELD ELECTROSTATICS */
1063 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1064 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1066 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1068 /* Update potential sum for this i atom from the interaction with this j atom. */
1069 velec = _mm_and_ps(velec,cutoff_mask);
1070 velec = _mm_andnot_ps(dummy_mask,velec);
1071 velecsum = _mm_add_ps(velecsum,velec);
1075 fscal = _mm_and_ps(fscal,cutoff_mask);
1077 fscal = _mm_andnot_ps(dummy_mask,fscal);
1079 /* Update vectorial force */
1080 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1081 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1082 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1084 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1085 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1086 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
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_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1096 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1098 /* Inner loop uses 388 flops */
1101 /* End of innermost loop */
1103 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1104 f+i_coord_offset,fshift+i_shift_offset);
1107 /* Update potential energies */
1108 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1109 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1111 /* Increment number of inner iterations */
1112 inneriter += j_index_end - j_index_start;
1114 /* Outer loop uses 20 flops */
1117 /* Increment number of outer iterations */
1120 /* Update outer/inner flops */
1122 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*388);
1125 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1126 * Electrostatics interaction: ReactionField
1127 * VdW interaction: CubicSplineTable
1128 * Geometry: Water3-Water3
1129 * Calculate force/pot: Force
1132 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1133 (t_nblist * gmx_restrict nlist,
1134 rvec * gmx_restrict xx,
1135 rvec * gmx_restrict ff,
1136 t_forcerec * gmx_restrict fr,
1137 t_mdatoms * gmx_restrict mdatoms,
1138 nb_kernel_data_t * gmx_restrict kernel_data,
1139 t_nrnb * gmx_restrict nrnb)
1141 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1142 * just 0 for non-waters.
1143 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1144 * jnr indices corresponding to data put in the four positions in the SIMD register.
1146 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1147 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1148 int jnrA,jnrB,jnrC,jnrD;
1149 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1150 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1151 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1152 real rcutoff_scalar;
1153 real *shiftvec,*fshift,*x,*f;
1154 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1155 real scratch[4*DIM];
1156 __m128 fscal,rcutoff,rcutoff2,jidxall;
1158 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1160 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1162 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1163 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1164 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1165 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1166 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1167 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1168 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1169 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1170 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1171 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1172 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1173 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1174 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1175 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1176 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1177 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1178 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1181 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1184 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1185 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1187 __m128i ifour = _mm_set1_epi32(4);
1188 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1190 __m128 dummy_mask,cutoff_mask;
1191 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1192 __m128 one = _mm_set1_ps(1.0);
1193 __m128 two = _mm_set1_ps(2.0);
1199 jindex = nlist->jindex;
1201 shiftidx = nlist->shift;
1203 shiftvec = fr->shift_vec[0];
1204 fshift = fr->fshift[0];
1205 facel = _mm_set1_ps(fr->epsfac);
1206 charge = mdatoms->chargeA;
1207 krf = _mm_set1_ps(fr->ic->k_rf);
1208 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1209 crf = _mm_set1_ps(fr->ic->c_rf);
1210 nvdwtype = fr->ntype;
1211 vdwparam = fr->nbfp;
1212 vdwtype = mdatoms->typeA;
1214 vftab = kernel_data->table_vdw->data;
1215 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1217 /* Setup water-specific parameters */
1218 inr = nlist->iinr[0];
1219 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1220 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1221 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1222 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1224 jq0 = _mm_set1_ps(charge[inr+0]);
1225 jq1 = _mm_set1_ps(charge[inr+1]);
1226 jq2 = _mm_set1_ps(charge[inr+2]);
1227 vdwjidx0A = 2*vdwtype[inr+0];
1228 qq00 = _mm_mul_ps(iq0,jq0);
1229 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1230 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1231 qq01 = _mm_mul_ps(iq0,jq1);
1232 qq02 = _mm_mul_ps(iq0,jq2);
1233 qq10 = _mm_mul_ps(iq1,jq0);
1234 qq11 = _mm_mul_ps(iq1,jq1);
1235 qq12 = _mm_mul_ps(iq1,jq2);
1236 qq20 = _mm_mul_ps(iq2,jq0);
1237 qq21 = _mm_mul_ps(iq2,jq1);
1238 qq22 = _mm_mul_ps(iq2,jq2);
1240 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1241 rcutoff_scalar = fr->rcoulomb;
1242 rcutoff = _mm_set1_ps(rcutoff_scalar);
1243 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1245 /* Avoid stupid compiler warnings */
1246 jnrA = jnrB = jnrC = jnrD = 0;
1247 j_coord_offsetA = 0;
1248 j_coord_offsetB = 0;
1249 j_coord_offsetC = 0;
1250 j_coord_offsetD = 0;
1255 for(iidx=0;iidx<4*DIM;iidx++)
1257 scratch[iidx] = 0.0;
1260 /* Start outer loop over neighborlists */
1261 for(iidx=0; iidx<nri; iidx++)
1263 /* Load shift vector for this list */
1264 i_shift_offset = DIM*shiftidx[iidx];
1266 /* Load limits for loop over neighbors */
1267 j_index_start = jindex[iidx];
1268 j_index_end = jindex[iidx+1];
1270 /* Get outer coordinate index */
1272 i_coord_offset = DIM*inr;
1274 /* Load i particle coords and add shift vector */
1275 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1276 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1278 fix0 = _mm_setzero_ps();
1279 fiy0 = _mm_setzero_ps();
1280 fiz0 = _mm_setzero_ps();
1281 fix1 = _mm_setzero_ps();
1282 fiy1 = _mm_setzero_ps();
1283 fiz1 = _mm_setzero_ps();
1284 fix2 = _mm_setzero_ps();
1285 fiy2 = _mm_setzero_ps();
1286 fiz2 = _mm_setzero_ps();
1288 /* Start inner kernel loop */
1289 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1292 /* Get j neighbor index, and coordinate index */
1294 jnrB = jjnr[jidx+1];
1295 jnrC = jjnr[jidx+2];
1296 jnrD = jjnr[jidx+3];
1297 j_coord_offsetA = DIM*jnrA;
1298 j_coord_offsetB = DIM*jnrB;
1299 j_coord_offsetC = DIM*jnrC;
1300 j_coord_offsetD = DIM*jnrD;
1302 /* load j atom coordinates */
1303 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1304 x+j_coord_offsetC,x+j_coord_offsetD,
1305 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1307 /* Calculate displacement vector */
1308 dx00 = _mm_sub_ps(ix0,jx0);
1309 dy00 = _mm_sub_ps(iy0,jy0);
1310 dz00 = _mm_sub_ps(iz0,jz0);
1311 dx01 = _mm_sub_ps(ix0,jx1);
1312 dy01 = _mm_sub_ps(iy0,jy1);
1313 dz01 = _mm_sub_ps(iz0,jz1);
1314 dx02 = _mm_sub_ps(ix0,jx2);
1315 dy02 = _mm_sub_ps(iy0,jy2);
1316 dz02 = _mm_sub_ps(iz0,jz2);
1317 dx10 = _mm_sub_ps(ix1,jx0);
1318 dy10 = _mm_sub_ps(iy1,jy0);
1319 dz10 = _mm_sub_ps(iz1,jz0);
1320 dx11 = _mm_sub_ps(ix1,jx1);
1321 dy11 = _mm_sub_ps(iy1,jy1);
1322 dz11 = _mm_sub_ps(iz1,jz1);
1323 dx12 = _mm_sub_ps(ix1,jx2);
1324 dy12 = _mm_sub_ps(iy1,jy2);
1325 dz12 = _mm_sub_ps(iz1,jz2);
1326 dx20 = _mm_sub_ps(ix2,jx0);
1327 dy20 = _mm_sub_ps(iy2,jy0);
1328 dz20 = _mm_sub_ps(iz2,jz0);
1329 dx21 = _mm_sub_ps(ix2,jx1);
1330 dy21 = _mm_sub_ps(iy2,jy1);
1331 dz21 = _mm_sub_ps(iz2,jz1);
1332 dx22 = _mm_sub_ps(ix2,jx2);
1333 dy22 = _mm_sub_ps(iy2,jy2);
1334 dz22 = _mm_sub_ps(iz2,jz2);
1336 /* Calculate squared distance and things based on it */
1337 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1338 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1339 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1340 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1341 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1342 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1343 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1344 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1345 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1347 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1348 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1349 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1350 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1351 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1352 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1353 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1354 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1355 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1357 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1358 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1359 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1360 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1361 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1362 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1363 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1364 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1365 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1367 fjx0 = _mm_setzero_ps();
1368 fjy0 = _mm_setzero_ps();
1369 fjz0 = _mm_setzero_ps();
1370 fjx1 = _mm_setzero_ps();
1371 fjy1 = _mm_setzero_ps();
1372 fjz1 = _mm_setzero_ps();
1373 fjx2 = _mm_setzero_ps();
1374 fjy2 = _mm_setzero_ps();
1375 fjz2 = _mm_setzero_ps();
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 if (gmx_mm_any_lt(rsq00,rcutoff2))
1384 r00 = _mm_mul_ps(rsq00,rinv00);
1386 /* Calculate table index by multiplying r with table scale and truncate to integer */
1387 rt = _mm_mul_ps(r00,vftabscale);
1388 vfitab = _mm_cvttps_epi32(rt);
1390 vfeps = _mm_frcz_ps(rt);
1392 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1394 twovfeps = _mm_add_ps(vfeps,vfeps);
1395 vfitab = _mm_slli_epi32(vfitab,3);
1397 /* REACTION-FIELD ELECTROSTATICS */
1398 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1400 /* CUBIC SPLINE TABLE DISPERSION */
1401 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1402 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1403 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1404 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1405 _MM_TRANSPOSE4_PS(Y,F,G,H);
1406 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1407 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1408 fvdw6 = _mm_mul_ps(c6_00,FF);
1410 /* CUBIC SPLINE TABLE REPULSION */
1411 vfitab = _mm_add_epi32(vfitab,ifour);
1412 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1413 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1414 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1415 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1416 _MM_TRANSPOSE4_PS(Y,F,G,H);
1417 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1418 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1419 fvdw12 = _mm_mul_ps(c12_00,FF);
1420 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1422 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1424 fscal = _mm_add_ps(felec,fvdw);
1426 fscal = _mm_and_ps(fscal,cutoff_mask);
1428 /* Update vectorial force */
1429 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1430 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1431 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1433 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1434 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1435 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1439 /**************************
1440 * CALCULATE INTERACTIONS *
1441 **************************/
1443 if (gmx_mm_any_lt(rsq01,rcutoff2))
1446 /* REACTION-FIELD ELECTROSTATICS */
1447 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1449 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1453 fscal = _mm_and_ps(fscal,cutoff_mask);
1455 /* Update vectorial force */
1456 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1457 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1458 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1460 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1461 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1462 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1466 /**************************
1467 * CALCULATE INTERACTIONS *
1468 **************************/
1470 if (gmx_mm_any_lt(rsq02,rcutoff2))
1473 /* REACTION-FIELD ELECTROSTATICS */
1474 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1476 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1480 fscal = _mm_and_ps(fscal,cutoff_mask);
1482 /* Update vectorial force */
1483 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1484 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1485 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1487 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1488 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1489 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 if (gmx_mm_any_lt(rsq10,rcutoff2))
1500 /* REACTION-FIELD ELECTROSTATICS */
1501 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1503 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1507 fscal = _mm_and_ps(fscal,cutoff_mask);
1509 /* Update vectorial force */
1510 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1511 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1512 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1514 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1515 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1516 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 if (gmx_mm_any_lt(rsq11,rcutoff2))
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1530 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1534 fscal = _mm_and_ps(fscal,cutoff_mask);
1536 /* Update vectorial force */
1537 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1538 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1539 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1541 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1542 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1543 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 if (gmx_mm_any_lt(rsq12,rcutoff2))
1554 /* REACTION-FIELD ELECTROSTATICS */
1555 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1557 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1561 fscal = _mm_and_ps(fscal,cutoff_mask);
1563 /* Update vectorial force */
1564 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1565 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1566 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1568 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1569 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1570 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 if (gmx_mm_any_lt(rsq20,rcutoff2))
1581 /* REACTION-FIELD ELECTROSTATICS */
1582 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1584 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1588 fscal = _mm_and_ps(fscal,cutoff_mask);
1590 /* Update vectorial force */
1591 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1592 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1593 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1595 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1596 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1597 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 if (gmx_mm_any_lt(rsq21,rcutoff2))
1608 /* REACTION-FIELD ELECTROSTATICS */
1609 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1611 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1615 fscal = _mm_and_ps(fscal,cutoff_mask);
1617 /* Update vectorial force */
1618 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1619 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1620 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1622 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1623 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1624 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm_any_lt(rsq22,rcutoff2))
1635 /* REACTION-FIELD ELECTROSTATICS */
1636 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1638 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1642 fscal = _mm_and_ps(fscal,cutoff_mask);
1644 /* Update vectorial force */
1645 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1646 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1647 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1649 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1650 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1651 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1655 fjptrA = f+j_coord_offsetA;
1656 fjptrB = f+j_coord_offsetB;
1657 fjptrC = f+j_coord_offsetC;
1658 fjptrD = f+j_coord_offsetD;
1660 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1661 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1663 /* Inner loop uses 324 flops */
1666 if(jidx<j_index_end)
1669 /* Get j neighbor index, and coordinate index */
1670 jnrlistA = jjnr[jidx];
1671 jnrlistB = jjnr[jidx+1];
1672 jnrlistC = jjnr[jidx+2];
1673 jnrlistD = jjnr[jidx+3];
1674 /* Sign of each element will be negative for non-real atoms.
1675 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1676 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1678 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1679 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1680 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1681 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1682 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1683 j_coord_offsetA = DIM*jnrA;
1684 j_coord_offsetB = DIM*jnrB;
1685 j_coord_offsetC = DIM*jnrC;
1686 j_coord_offsetD = DIM*jnrD;
1688 /* load j atom coordinates */
1689 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1690 x+j_coord_offsetC,x+j_coord_offsetD,
1691 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1693 /* Calculate displacement vector */
1694 dx00 = _mm_sub_ps(ix0,jx0);
1695 dy00 = _mm_sub_ps(iy0,jy0);
1696 dz00 = _mm_sub_ps(iz0,jz0);
1697 dx01 = _mm_sub_ps(ix0,jx1);
1698 dy01 = _mm_sub_ps(iy0,jy1);
1699 dz01 = _mm_sub_ps(iz0,jz1);
1700 dx02 = _mm_sub_ps(ix0,jx2);
1701 dy02 = _mm_sub_ps(iy0,jy2);
1702 dz02 = _mm_sub_ps(iz0,jz2);
1703 dx10 = _mm_sub_ps(ix1,jx0);
1704 dy10 = _mm_sub_ps(iy1,jy0);
1705 dz10 = _mm_sub_ps(iz1,jz0);
1706 dx11 = _mm_sub_ps(ix1,jx1);
1707 dy11 = _mm_sub_ps(iy1,jy1);
1708 dz11 = _mm_sub_ps(iz1,jz1);
1709 dx12 = _mm_sub_ps(ix1,jx2);
1710 dy12 = _mm_sub_ps(iy1,jy2);
1711 dz12 = _mm_sub_ps(iz1,jz2);
1712 dx20 = _mm_sub_ps(ix2,jx0);
1713 dy20 = _mm_sub_ps(iy2,jy0);
1714 dz20 = _mm_sub_ps(iz2,jz0);
1715 dx21 = _mm_sub_ps(ix2,jx1);
1716 dy21 = _mm_sub_ps(iy2,jy1);
1717 dz21 = _mm_sub_ps(iz2,jz1);
1718 dx22 = _mm_sub_ps(ix2,jx2);
1719 dy22 = _mm_sub_ps(iy2,jy2);
1720 dz22 = _mm_sub_ps(iz2,jz2);
1722 /* Calculate squared distance and things based on it */
1723 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1724 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1725 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1726 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1727 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1728 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1729 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1730 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1731 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1733 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1734 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1735 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1736 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1737 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1738 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1739 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1740 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1741 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1743 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1744 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1745 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1746 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1747 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1748 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1749 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1750 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1751 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1753 fjx0 = _mm_setzero_ps();
1754 fjy0 = _mm_setzero_ps();
1755 fjz0 = _mm_setzero_ps();
1756 fjx1 = _mm_setzero_ps();
1757 fjy1 = _mm_setzero_ps();
1758 fjz1 = _mm_setzero_ps();
1759 fjx2 = _mm_setzero_ps();
1760 fjy2 = _mm_setzero_ps();
1761 fjz2 = _mm_setzero_ps();
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 if (gmx_mm_any_lt(rsq00,rcutoff2))
1770 r00 = _mm_mul_ps(rsq00,rinv00);
1771 r00 = _mm_andnot_ps(dummy_mask,r00);
1773 /* Calculate table index by multiplying r with table scale and truncate to integer */
1774 rt = _mm_mul_ps(r00,vftabscale);
1775 vfitab = _mm_cvttps_epi32(rt);
1777 vfeps = _mm_frcz_ps(rt);
1779 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1781 twovfeps = _mm_add_ps(vfeps,vfeps);
1782 vfitab = _mm_slli_epi32(vfitab,3);
1784 /* REACTION-FIELD ELECTROSTATICS */
1785 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1787 /* CUBIC SPLINE TABLE DISPERSION */
1788 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1789 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1790 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1791 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1792 _MM_TRANSPOSE4_PS(Y,F,G,H);
1793 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1794 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1795 fvdw6 = _mm_mul_ps(c6_00,FF);
1797 /* CUBIC SPLINE TABLE REPULSION */
1798 vfitab = _mm_add_epi32(vfitab,ifour);
1799 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1800 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1801 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1802 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1803 _MM_TRANSPOSE4_PS(Y,F,G,H);
1804 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1805 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1806 fvdw12 = _mm_mul_ps(c12_00,FF);
1807 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1809 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1811 fscal = _mm_add_ps(felec,fvdw);
1813 fscal = _mm_and_ps(fscal,cutoff_mask);
1815 fscal = _mm_andnot_ps(dummy_mask,fscal);
1817 /* Update vectorial force */
1818 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1819 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1820 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1822 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1823 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1824 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 if (gmx_mm_any_lt(rsq01,rcutoff2))
1835 /* REACTION-FIELD ELECTROSTATICS */
1836 felec = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1838 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1842 fscal = _mm_and_ps(fscal,cutoff_mask);
1844 fscal = _mm_andnot_ps(dummy_mask,fscal);
1846 /* Update vectorial force */
1847 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1848 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1849 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1851 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1852 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1853 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1857 /**************************
1858 * CALCULATE INTERACTIONS *
1859 **************************/
1861 if (gmx_mm_any_lt(rsq02,rcutoff2))
1864 /* REACTION-FIELD ELECTROSTATICS */
1865 felec = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1867 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1871 fscal = _mm_and_ps(fscal,cutoff_mask);
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Update vectorial force */
1876 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1877 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1878 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1880 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1881 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1882 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 if (gmx_mm_any_lt(rsq10,rcutoff2))
1893 /* REACTION-FIELD ELECTROSTATICS */
1894 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1896 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1900 fscal = _mm_and_ps(fscal,cutoff_mask);
1902 fscal = _mm_andnot_ps(dummy_mask,fscal);
1904 /* Update vectorial force */
1905 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1906 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1907 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1909 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1910 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1911 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1915 /**************************
1916 * CALCULATE INTERACTIONS *
1917 **************************/
1919 if (gmx_mm_any_lt(rsq11,rcutoff2))
1922 /* REACTION-FIELD ELECTROSTATICS */
1923 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1925 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1929 fscal = _mm_and_ps(fscal,cutoff_mask);
1931 fscal = _mm_andnot_ps(dummy_mask,fscal);
1933 /* Update vectorial force */
1934 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1935 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1936 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1938 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1939 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1940 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq12,rcutoff2))
1951 /* REACTION-FIELD ELECTROSTATICS */
1952 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1954 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1958 fscal = _mm_and_ps(fscal,cutoff_mask);
1960 fscal = _mm_andnot_ps(dummy_mask,fscal);
1962 /* Update vectorial force */
1963 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1964 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1965 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1967 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1968 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1969 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 if (gmx_mm_any_lt(rsq20,rcutoff2))
1980 /* REACTION-FIELD ELECTROSTATICS */
1981 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1983 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1987 fscal = _mm_and_ps(fscal,cutoff_mask);
1989 fscal = _mm_andnot_ps(dummy_mask,fscal);
1991 /* Update vectorial force */
1992 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1993 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1994 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1996 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1997 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1998 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 if (gmx_mm_any_lt(rsq21,rcutoff2))
2009 /* REACTION-FIELD ELECTROSTATICS */
2010 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
2012 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2016 fscal = _mm_and_ps(fscal,cutoff_mask);
2018 fscal = _mm_andnot_ps(dummy_mask,fscal);
2020 /* Update vectorial force */
2021 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2022 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2023 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2025 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2026 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2027 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 if (gmx_mm_any_lt(rsq22,rcutoff2))
2038 /* REACTION-FIELD ELECTROSTATICS */
2039 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2041 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2045 fscal = _mm_and_ps(fscal,cutoff_mask);
2047 fscal = _mm_andnot_ps(dummy_mask,fscal);
2049 /* Update vectorial force */
2050 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2051 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2052 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2054 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2055 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2056 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2060 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2061 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2062 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2063 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2065 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2066 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2068 /* Inner loop uses 325 flops */
2071 /* End of innermost loop */
2073 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2074 f+i_coord_offset,fshift+i_shift_offset);
2076 /* Increment number of inner iterations */
2077 inneriter += j_index_end - j_index_start;
2079 /* Outer loop uses 18 flops */
2082 /* Increment number of outer iterations */
2085 /* Update outer/inner flops */
2087 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*325);