2 * Note: this file was generated by the Gromacs sse4_1_double 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_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx1A,vdwjidx1B;
73 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
74 int vdwjidx2A,vdwjidx2B;
75 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
76 int vdwjidx3A,vdwjidx3B;
77 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
78 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
79 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
80 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
81 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
82 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
83 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
84 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
85 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
86 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
92 __m128d dummy_mask,cutoff_mask;
93 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
94 __m128d one = _mm_set1_pd(1.0);
95 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
110 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
113 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
115 /* Setup water-specific parameters */
116 inr = nlist->iinr[0];
117 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
118 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
119 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
121 jq1 = _mm_set1_pd(charge[inr+1]);
122 jq2 = _mm_set1_pd(charge[inr+2]);
123 jq3 = _mm_set1_pd(charge[inr+3]);
124 qq11 = _mm_mul_pd(iq1,jq1);
125 qq12 = _mm_mul_pd(iq1,jq2);
126 qq13 = _mm_mul_pd(iq1,jq3);
127 qq21 = _mm_mul_pd(iq2,jq1);
128 qq22 = _mm_mul_pd(iq2,jq2);
129 qq23 = _mm_mul_pd(iq2,jq3);
130 qq31 = _mm_mul_pd(iq3,jq1);
131 qq32 = _mm_mul_pd(iq3,jq2);
132 qq33 = _mm_mul_pd(iq3,jq3);
134 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
135 rcutoff_scalar = fr->rcoulomb;
136 rcutoff = _mm_set1_pd(rcutoff_scalar);
137 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
139 /* Avoid stupid compiler warnings */
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
163 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
165 fix1 = _mm_setzero_pd();
166 fiy1 = _mm_setzero_pd();
167 fiz1 = _mm_setzero_pd();
168 fix2 = _mm_setzero_pd();
169 fiy2 = _mm_setzero_pd();
170 fiz2 = _mm_setzero_pd();
171 fix3 = _mm_setzero_pd();
172 fiy3 = _mm_setzero_pd();
173 fiz3 = _mm_setzero_pd();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
188 /* load j atom coordinates */
189 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
190 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
192 /* Calculate displacement vector */
193 dx11 = _mm_sub_pd(ix1,jx1);
194 dy11 = _mm_sub_pd(iy1,jy1);
195 dz11 = _mm_sub_pd(iz1,jz1);
196 dx12 = _mm_sub_pd(ix1,jx2);
197 dy12 = _mm_sub_pd(iy1,jy2);
198 dz12 = _mm_sub_pd(iz1,jz2);
199 dx13 = _mm_sub_pd(ix1,jx3);
200 dy13 = _mm_sub_pd(iy1,jy3);
201 dz13 = _mm_sub_pd(iz1,jz3);
202 dx21 = _mm_sub_pd(ix2,jx1);
203 dy21 = _mm_sub_pd(iy2,jy1);
204 dz21 = _mm_sub_pd(iz2,jz1);
205 dx22 = _mm_sub_pd(ix2,jx2);
206 dy22 = _mm_sub_pd(iy2,jy2);
207 dz22 = _mm_sub_pd(iz2,jz2);
208 dx23 = _mm_sub_pd(ix2,jx3);
209 dy23 = _mm_sub_pd(iy2,jy3);
210 dz23 = _mm_sub_pd(iz2,jz3);
211 dx31 = _mm_sub_pd(ix3,jx1);
212 dy31 = _mm_sub_pd(iy3,jy1);
213 dz31 = _mm_sub_pd(iz3,jz1);
214 dx32 = _mm_sub_pd(ix3,jx2);
215 dy32 = _mm_sub_pd(iy3,jy2);
216 dz32 = _mm_sub_pd(iz3,jz2);
217 dx33 = _mm_sub_pd(ix3,jx3);
218 dy33 = _mm_sub_pd(iy3,jy3);
219 dz33 = _mm_sub_pd(iz3,jz3);
221 /* Calculate squared distance and things based on it */
222 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
223 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
224 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
225 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
226 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
227 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
228 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
229 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
230 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
232 rinv11 = gmx_mm_invsqrt_pd(rsq11);
233 rinv12 = gmx_mm_invsqrt_pd(rsq12);
234 rinv13 = gmx_mm_invsqrt_pd(rsq13);
235 rinv21 = gmx_mm_invsqrt_pd(rsq21);
236 rinv22 = gmx_mm_invsqrt_pd(rsq22);
237 rinv23 = gmx_mm_invsqrt_pd(rsq23);
238 rinv31 = gmx_mm_invsqrt_pd(rsq31);
239 rinv32 = gmx_mm_invsqrt_pd(rsq32);
240 rinv33 = gmx_mm_invsqrt_pd(rsq33);
242 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
243 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
244 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
245 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
246 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
247 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
248 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
249 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
250 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
252 fjx1 = _mm_setzero_pd();
253 fjy1 = _mm_setzero_pd();
254 fjz1 = _mm_setzero_pd();
255 fjx2 = _mm_setzero_pd();
256 fjy2 = _mm_setzero_pd();
257 fjz2 = _mm_setzero_pd();
258 fjx3 = _mm_setzero_pd();
259 fjy3 = _mm_setzero_pd();
260 fjz3 = _mm_setzero_pd();
262 /**************************
263 * CALCULATE INTERACTIONS *
264 **************************/
266 if (gmx_mm_any_lt(rsq11,rcutoff2))
269 r11 = _mm_mul_pd(rsq11,rinv11);
271 /* EWALD ELECTROSTATICS */
273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
274 ewrt = _mm_mul_pd(r11,ewtabscale);
275 ewitab = _mm_cvttpd_epi32(ewrt);
276 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
277 ewitab = _mm_slli_epi32(ewitab,2);
278 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
279 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
280 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
281 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
282 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
283 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
284 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
285 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
286 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
287 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
289 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 velec = _mm_and_pd(velec,cutoff_mask);
293 velecsum = _mm_add_pd(velecsum,velec);
297 fscal = _mm_and_pd(fscal,cutoff_mask);
299 /* Calculate temporary vectorial force */
300 tx = _mm_mul_pd(fscal,dx11);
301 ty = _mm_mul_pd(fscal,dy11);
302 tz = _mm_mul_pd(fscal,dz11);
304 /* Update vectorial force */
305 fix1 = _mm_add_pd(fix1,tx);
306 fiy1 = _mm_add_pd(fiy1,ty);
307 fiz1 = _mm_add_pd(fiz1,tz);
309 fjx1 = _mm_add_pd(fjx1,tx);
310 fjy1 = _mm_add_pd(fjy1,ty);
311 fjz1 = _mm_add_pd(fjz1,tz);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 if (gmx_mm_any_lt(rsq12,rcutoff2))
322 r12 = _mm_mul_pd(rsq12,rinv12);
324 /* EWALD ELECTROSTATICS */
326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
327 ewrt = _mm_mul_pd(r12,ewtabscale);
328 ewitab = _mm_cvttpd_epi32(ewrt);
329 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
333 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
334 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
335 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
336 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
337 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
338 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
339 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
340 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
342 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_and_pd(velec,cutoff_mask);
346 velecsum = _mm_add_pd(velecsum,velec);
350 fscal = _mm_and_pd(fscal,cutoff_mask);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_pd(fscal,dx12);
354 ty = _mm_mul_pd(fscal,dy12);
355 tz = _mm_mul_pd(fscal,dz12);
357 /* Update vectorial force */
358 fix1 = _mm_add_pd(fix1,tx);
359 fiy1 = _mm_add_pd(fiy1,ty);
360 fiz1 = _mm_add_pd(fiz1,tz);
362 fjx2 = _mm_add_pd(fjx2,tx);
363 fjy2 = _mm_add_pd(fjy2,ty);
364 fjz2 = _mm_add_pd(fjz2,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm_any_lt(rsq13,rcutoff2))
375 r13 = _mm_mul_pd(rsq13,rinv13);
377 /* EWALD ELECTROSTATICS */
379 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
380 ewrt = _mm_mul_pd(r13,ewtabscale);
381 ewitab = _mm_cvttpd_epi32(ewrt);
382 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
383 ewitab = _mm_slli_epi32(ewitab,2);
384 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
385 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
386 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
387 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
388 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
389 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
390 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
391 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
392 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
393 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
395 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velec = _mm_and_pd(velec,cutoff_mask);
399 velecsum = _mm_add_pd(velecsum,velec);
403 fscal = _mm_and_pd(fscal,cutoff_mask);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx13);
407 ty = _mm_mul_pd(fscal,dy13);
408 tz = _mm_mul_pd(fscal,dz13);
410 /* Update vectorial force */
411 fix1 = _mm_add_pd(fix1,tx);
412 fiy1 = _mm_add_pd(fiy1,ty);
413 fiz1 = _mm_add_pd(fiz1,tz);
415 fjx3 = _mm_add_pd(fjx3,tx);
416 fjy3 = _mm_add_pd(fjy3,ty);
417 fjz3 = _mm_add_pd(fjz3,tz);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 if (gmx_mm_any_lt(rsq21,rcutoff2))
428 r21 = _mm_mul_pd(rsq21,rinv21);
430 /* EWALD ELECTROSTATICS */
432 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
433 ewrt = _mm_mul_pd(r21,ewtabscale);
434 ewitab = _mm_cvttpd_epi32(ewrt);
435 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
436 ewitab = _mm_slli_epi32(ewitab,2);
437 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
438 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
439 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
440 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
441 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
442 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
443 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
444 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
445 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
446 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
448 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velec = _mm_and_pd(velec,cutoff_mask);
452 velecsum = _mm_add_pd(velecsum,velec);
456 fscal = _mm_and_pd(fscal,cutoff_mask);
458 /* Calculate temporary vectorial force */
459 tx = _mm_mul_pd(fscal,dx21);
460 ty = _mm_mul_pd(fscal,dy21);
461 tz = _mm_mul_pd(fscal,dz21);
463 /* Update vectorial force */
464 fix2 = _mm_add_pd(fix2,tx);
465 fiy2 = _mm_add_pd(fiy2,ty);
466 fiz2 = _mm_add_pd(fiz2,tz);
468 fjx1 = _mm_add_pd(fjx1,tx);
469 fjy1 = _mm_add_pd(fjy1,ty);
470 fjz1 = _mm_add_pd(fjz1,tz);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 if (gmx_mm_any_lt(rsq22,rcutoff2))
481 r22 = _mm_mul_pd(rsq22,rinv22);
483 /* EWALD ELECTROSTATICS */
485 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
486 ewrt = _mm_mul_pd(r22,ewtabscale);
487 ewitab = _mm_cvttpd_epi32(ewrt);
488 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
489 ewitab = _mm_slli_epi32(ewitab,2);
490 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
491 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
492 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
493 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
494 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
495 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
496 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
497 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
498 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
499 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
501 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _mm_and_pd(velec,cutoff_mask);
505 velecsum = _mm_add_pd(velecsum,velec);
509 fscal = _mm_and_pd(fscal,cutoff_mask);
511 /* Calculate temporary vectorial force */
512 tx = _mm_mul_pd(fscal,dx22);
513 ty = _mm_mul_pd(fscal,dy22);
514 tz = _mm_mul_pd(fscal,dz22);
516 /* Update vectorial force */
517 fix2 = _mm_add_pd(fix2,tx);
518 fiy2 = _mm_add_pd(fiy2,ty);
519 fiz2 = _mm_add_pd(fiz2,tz);
521 fjx2 = _mm_add_pd(fjx2,tx);
522 fjy2 = _mm_add_pd(fjy2,ty);
523 fjz2 = _mm_add_pd(fjz2,tz);
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 if (gmx_mm_any_lt(rsq23,rcutoff2))
534 r23 = _mm_mul_pd(rsq23,rinv23);
536 /* EWALD ELECTROSTATICS */
538 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
539 ewrt = _mm_mul_pd(r23,ewtabscale);
540 ewitab = _mm_cvttpd_epi32(ewrt);
541 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
542 ewitab = _mm_slli_epi32(ewitab,2);
543 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
544 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
545 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
546 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
547 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
548 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
549 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
550 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
551 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
552 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
554 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_and_pd(velec,cutoff_mask);
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_and_pd(fscal,cutoff_mask);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_pd(fscal,dx23);
566 ty = _mm_mul_pd(fscal,dy23);
567 tz = _mm_mul_pd(fscal,dz23);
569 /* Update vectorial force */
570 fix2 = _mm_add_pd(fix2,tx);
571 fiy2 = _mm_add_pd(fiy2,ty);
572 fiz2 = _mm_add_pd(fiz2,tz);
574 fjx3 = _mm_add_pd(fjx3,tx);
575 fjy3 = _mm_add_pd(fjy3,ty);
576 fjz3 = _mm_add_pd(fjz3,tz);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 if (gmx_mm_any_lt(rsq31,rcutoff2))
587 r31 = _mm_mul_pd(rsq31,rinv31);
589 /* EWALD ELECTROSTATICS */
591 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
592 ewrt = _mm_mul_pd(r31,ewtabscale);
593 ewitab = _mm_cvttpd_epi32(ewrt);
594 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
595 ewitab = _mm_slli_epi32(ewitab,2);
596 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
597 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
598 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
599 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
600 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
601 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
602 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
603 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
604 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
605 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
607 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velec = _mm_and_pd(velec,cutoff_mask);
611 velecsum = _mm_add_pd(velecsum,velec);
615 fscal = _mm_and_pd(fscal,cutoff_mask);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_pd(fscal,dx31);
619 ty = _mm_mul_pd(fscal,dy31);
620 tz = _mm_mul_pd(fscal,dz31);
622 /* Update vectorial force */
623 fix3 = _mm_add_pd(fix3,tx);
624 fiy3 = _mm_add_pd(fiy3,ty);
625 fiz3 = _mm_add_pd(fiz3,tz);
627 fjx1 = _mm_add_pd(fjx1,tx);
628 fjy1 = _mm_add_pd(fjy1,ty);
629 fjz1 = _mm_add_pd(fjz1,tz);
633 /**************************
634 * CALCULATE INTERACTIONS *
635 **************************/
637 if (gmx_mm_any_lt(rsq32,rcutoff2))
640 r32 = _mm_mul_pd(rsq32,rinv32);
642 /* EWALD ELECTROSTATICS */
644 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
645 ewrt = _mm_mul_pd(r32,ewtabscale);
646 ewitab = _mm_cvttpd_epi32(ewrt);
647 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
648 ewitab = _mm_slli_epi32(ewitab,2);
649 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
650 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
651 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
652 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
653 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
654 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
655 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
656 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
657 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
658 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
660 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
662 /* Update potential sum for this i atom from the interaction with this j atom. */
663 velec = _mm_and_pd(velec,cutoff_mask);
664 velecsum = _mm_add_pd(velecsum,velec);
668 fscal = _mm_and_pd(fscal,cutoff_mask);
670 /* Calculate temporary vectorial force */
671 tx = _mm_mul_pd(fscal,dx32);
672 ty = _mm_mul_pd(fscal,dy32);
673 tz = _mm_mul_pd(fscal,dz32);
675 /* Update vectorial force */
676 fix3 = _mm_add_pd(fix3,tx);
677 fiy3 = _mm_add_pd(fiy3,ty);
678 fiz3 = _mm_add_pd(fiz3,tz);
680 fjx2 = _mm_add_pd(fjx2,tx);
681 fjy2 = _mm_add_pd(fjy2,ty);
682 fjz2 = _mm_add_pd(fjz2,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 if (gmx_mm_any_lt(rsq33,rcutoff2))
693 r33 = _mm_mul_pd(rsq33,rinv33);
695 /* EWALD ELECTROSTATICS */
697 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
698 ewrt = _mm_mul_pd(r33,ewtabscale);
699 ewitab = _mm_cvttpd_epi32(ewrt);
700 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
701 ewitab = _mm_slli_epi32(ewitab,2);
702 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
703 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
704 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
705 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
706 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
707 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
708 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
709 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
710 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
711 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
713 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velec = _mm_and_pd(velec,cutoff_mask);
717 velecsum = _mm_add_pd(velecsum,velec);
721 fscal = _mm_and_pd(fscal,cutoff_mask);
723 /* Calculate temporary vectorial force */
724 tx = _mm_mul_pd(fscal,dx33);
725 ty = _mm_mul_pd(fscal,dy33);
726 tz = _mm_mul_pd(fscal,dz33);
728 /* Update vectorial force */
729 fix3 = _mm_add_pd(fix3,tx);
730 fiy3 = _mm_add_pd(fiy3,ty);
731 fiz3 = _mm_add_pd(fiz3,tz);
733 fjx3 = _mm_add_pd(fjx3,tx);
734 fjy3 = _mm_add_pd(fjy3,ty);
735 fjz3 = _mm_add_pd(fjz3,tz);
739 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
741 /* Inner loop uses 414 flops */
748 j_coord_offsetA = DIM*jnrA;
750 /* load j atom coordinates */
751 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
752 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
754 /* Calculate displacement vector */
755 dx11 = _mm_sub_pd(ix1,jx1);
756 dy11 = _mm_sub_pd(iy1,jy1);
757 dz11 = _mm_sub_pd(iz1,jz1);
758 dx12 = _mm_sub_pd(ix1,jx2);
759 dy12 = _mm_sub_pd(iy1,jy2);
760 dz12 = _mm_sub_pd(iz1,jz2);
761 dx13 = _mm_sub_pd(ix1,jx3);
762 dy13 = _mm_sub_pd(iy1,jy3);
763 dz13 = _mm_sub_pd(iz1,jz3);
764 dx21 = _mm_sub_pd(ix2,jx1);
765 dy21 = _mm_sub_pd(iy2,jy1);
766 dz21 = _mm_sub_pd(iz2,jz1);
767 dx22 = _mm_sub_pd(ix2,jx2);
768 dy22 = _mm_sub_pd(iy2,jy2);
769 dz22 = _mm_sub_pd(iz2,jz2);
770 dx23 = _mm_sub_pd(ix2,jx3);
771 dy23 = _mm_sub_pd(iy2,jy3);
772 dz23 = _mm_sub_pd(iz2,jz3);
773 dx31 = _mm_sub_pd(ix3,jx1);
774 dy31 = _mm_sub_pd(iy3,jy1);
775 dz31 = _mm_sub_pd(iz3,jz1);
776 dx32 = _mm_sub_pd(ix3,jx2);
777 dy32 = _mm_sub_pd(iy3,jy2);
778 dz32 = _mm_sub_pd(iz3,jz2);
779 dx33 = _mm_sub_pd(ix3,jx3);
780 dy33 = _mm_sub_pd(iy3,jy3);
781 dz33 = _mm_sub_pd(iz3,jz3);
783 /* Calculate squared distance and things based on it */
784 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
785 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
786 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
787 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
788 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
789 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
790 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
791 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
792 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
794 rinv11 = gmx_mm_invsqrt_pd(rsq11);
795 rinv12 = gmx_mm_invsqrt_pd(rsq12);
796 rinv13 = gmx_mm_invsqrt_pd(rsq13);
797 rinv21 = gmx_mm_invsqrt_pd(rsq21);
798 rinv22 = gmx_mm_invsqrt_pd(rsq22);
799 rinv23 = gmx_mm_invsqrt_pd(rsq23);
800 rinv31 = gmx_mm_invsqrt_pd(rsq31);
801 rinv32 = gmx_mm_invsqrt_pd(rsq32);
802 rinv33 = gmx_mm_invsqrt_pd(rsq33);
804 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
805 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
806 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
807 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
808 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
809 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
810 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
811 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
812 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
814 fjx1 = _mm_setzero_pd();
815 fjy1 = _mm_setzero_pd();
816 fjz1 = _mm_setzero_pd();
817 fjx2 = _mm_setzero_pd();
818 fjy2 = _mm_setzero_pd();
819 fjz2 = _mm_setzero_pd();
820 fjx3 = _mm_setzero_pd();
821 fjy3 = _mm_setzero_pd();
822 fjz3 = _mm_setzero_pd();
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 if (gmx_mm_any_lt(rsq11,rcutoff2))
831 r11 = _mm_mul_pd(rsq11,rinv11);
833 /* EWALD ELECTROSTATICS */
835 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
836 ewrt = _mm_mul_pd(r11,ewtabscale);
837 ewitab = _mm_cvttpd_epi32(ewrt);
838 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
839 ewitab = _mm_slli_epi32(ewitab,2);
840 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
841 ewtabD = _mm_setzero_pd();
842 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
843 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
844 ewtabFn = _mm_setzero_pd();
845 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
846 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
847 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
848 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
849 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
851 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
853 /* Update potential sum for this i atom from the interaction with this j atom. */
854 velec = _mm_and_pd(velec,cutoff_mask);
855 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
856 velecsum = _mm_add_pd(velecsum,velec);
860 fscal = _mm_and_pd(fscal,cutoff_mask);
862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
864 /* Calculate temporary vectorial force */
865 tx = _mm_mul_pd(fscal,dx11);
866 ty = _mm_mul_pd(fscal,dy11);
867 tz = _mm_mul_pd(fscal,dz11);
869 /* Update vectorial force */
870 fix1 = _mm_add_pd(fix1,tx);
871 fiy1 = _mm_add_pd(fiy1,ty);
872 fiz1 = _mm_add_pd(fiz1,tz);
874 fjx1 = _mm_add_pd(fjx1,tx);
875 fjy1 = _mm_add_pd(fjy1,ty);
876 fjz1 = _mm_add_pd(fjz1,tz);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 if (gmx_mm_any_lt(rsq12,rcutoff2))
887 r12 = _mm_mul_pd(rsq12,rinv12);
889 /* EWALD ELECTROSTATICS */
891 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
892 ewrt = _mm_mul_pd(r12,ewtabscale);
893 ewitab = _mm_cvttpd_epi32(ewrt);
894 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
895 ewitab = _mm_slli_epi32(ewitab,2);
896 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
897 ewtabD = _mm_setzero_pd();
898 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
899 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
900 ewtabFn = _mm_setzero_pd();
901 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
902 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
903 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
904 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
905 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
907 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm_and_pd(velec,cutoff_mask);
911 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
912 velecsum = _mm_add_pd(velecsum,velec);
916 fscal = _mm_and_pd(fscal,cutoff_mask);
918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_pd(fscal,dx12);
922 ty = _mm_mul_pd(fscal,dy12);
923 tz = _mm_mul_pd(fscal,dz12);
925 /* Update vectorial force */
926 fix1 = _mm_add_pd(fix1,tx);
927 fiy1 = _mm_add_pd(fiy1,ty);
928 fiz1 = _mm_add_pd(fiz1,tz);
930 fjx2 = _mm_add_pd(fjx2,tx);
931 fjy2 = _mm_add_pd(fjy2,ty);
932 fjz2 = _mm_add_pd(fjz2,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 if (gmx_mm_any_lt(rsq13,rcutoff2))
943 r13 = _mm_mul_pd(rsq13,rinv13);
945 /* EWALD ELECTROSTATICS */
947 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
948 ewrt = _mm_mul_pd(r13,ewtabscale);
949 ewitab = _mm_cvttpd_epi32(ewrt);
950 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
951 ewitab = _mm_slli_epi32(ewitab,2);
952 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
953 ewtabD = _mm_setzero_pd();
954 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
955 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
956 ewtabFn = _mm_setzero_pd();
957 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
958 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
959 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
960 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
961 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
963 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
965 /* Update potential sum for this i atom from the interaction with this j atom. */
966 velec = _mm_and_pd(velec,cutoff_mask);
967 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
968 velecsum = _mm_add_pd(velecsum,velec);
972 fscal = _mm_and_pd(fscal,cutoff_mask);
974 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
976 /* Calculate temporary vectorial force */
977 tx = _mm_mul_pd(fscal,dx13);
978 ty = _mm_mul_pd(fscal,dy13);
979 tz = _mm_mul_pd(fscal,dz13);
981 /* Update vectorial force */
982 fix1 = _mm_add_pd(fix1,tx);
983 fiy1 = _mm_add_pd(fiy1,ty);
984 fiz1 = _mm_add_pd(fiz1,tz);
986 fjx3 = _mm_add_pd(fjx3,tx);
987 fjy3 = _mm_add_pd(fjy3,ty);
988 fjz3 = _mm_add_pd(fjz3,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 if (gmx_mm_any_lt(rsq21,rcutoff2))
999 r21 = _mm_mul_pd(rsq21,rinv21);
1001 /* EWALD ELECTROSTATICS */
1003 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1004 ewrt = _mm_mul_pd(r21,ewtabscale);
1005 ewitab = _mm_cvttpd_epi32(ewrt);
1006 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1007 ewitab = _mm_slli_epi32(ewitab,2);
1008 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1009 ewtabD = _mm_setzero_pd();
1010 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1011 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1012 ewtabFn = _mm_setzero_pd();
1013 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1014 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1015 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1016 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1017 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1019 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _mm_and_pd(velec,cutoff_mask);
1023 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1024 velecsum = _mm_add_pd(velecsum,velec);
1028 fscal = _mm_and_pd(fscal,cutoff_mask);
1030 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_pd(fscal,dx21);
1034 ty = _mm_mul_pd(fscal,dy21);
1035 tz = _mm_mul_pd(fscal,dz21);
1037 /* Update vectorial force */
1038 fix2 = _mm_add_pd(fix2,tx);
1039 fiy2 = _mm_add_pd(fiy2,ty);
1040 fiz2 = _mm_add_pd(fiz2,tz);
1042 fjx1 = _mm_add_pd(fjx1,tx);
1043 fjy1 = _mm_add_pd(fjy1,ty);
1044 fjz1 = _mm_add_pd(fjz1,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 if (gmx_mm_any_lt(rsq22,rcutoff2))
1055 r22 = _mm_mul_pd(rsq22,rinv22);
1057 /* EWALD ELECTROSTATICS */
1059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060 ewrt = _mm_mul_pd(r22,ewtabscale);
1061 ewitab = _mm_cvttpd_epi32(ewrt);
1062 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1063 ewitab = _mm_slli_epi32(ewitab,2);
1064 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1065 ewtabD = _mm_setzero_pd();
1066 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1067 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1068 ewtabFn = _mm_setzero_pd();
1069 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1070 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1071 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1072 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1073 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1075 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1077 /* Update potential sum for this i atom from the interaction with this j atom. */
1078 velec = _mm_and_pd(velec,cutoff_mask);
1079 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1080 velecsum = _mm_add_pd(velecsum,velec);
1084 fscal = _mm_and_pd(fscal,cutoff_mask);
1086 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1088 /* Calculate temporary vectorial force */
1089 tx = _mm_mul_pd(fscal,dx22);
1090 ty = _mm_mul_pd(fscal,dy22);
1091 tz = _mm_mul_pd(fscal,dz22);
1093 /* Update vectorial force */
1094 fix2 = _mm_add_pd(fix2,tx);
1095 fiy2 = _mm_add_pd(fiy2,ty);
1096 fiz2 = _mm_add_pd(fiz2,tz);
1098 fjx2 = _mm_add_pd(fjx2,tx);
1099 fjy2 = _mm_add_pd(fjy2,ty);
1100 fjz2 = _mm_add_pd(fjz2,tz);
1104 /**************************
1105 * CALCULATE INTERACTIONS *
1106 **************************/
1108 if (gmx_mm_any_lt(rsq23,rcutoff2))
1111 r23 = _mm_mul_pd(rsq23,rinv23);
1113 /* EWALD ELECTROSTATICS */
1115 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116 ewrt = _mm_mul_pd(r23,ewtabscale);
1117 ewitab = _mm_cvttpd_epi32(ewrt);
1118 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1119 ewitab = _mm_slli_epi32(ewitab,2);
1120 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1121 ewtabD = _mm_setzero_pd();
1122 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1123 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1124 ewtabFn = _mm_setzero_pd();
1125 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1126 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1127 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1128 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1129 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1131 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1133 /* Update potential sum for this i atom from the interaction with this j atom. */
1134 velec = _mm_and_pd(velec,cutoff_mask);
1135 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1136 velecsum = _mm_add_pd(velecsum,velec);
1140 fscal = _mm_and_pd(fscal,cutoff_mask);
1142 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1144 /* Calculate temporary vectorial force */
1145 tx = _mm_mul_pd(fscal,dx23);
1146 ty = _mm_mul_pd(fscal,dy23);
1147 tz = _mm_mul_pd(fscal,dz23);
1149 /* Update vectorial force */
1150 fix2 = _mm_add_pd(fix2,tx);
1151 fiy2 = _mm_add_pd(fiy2,ty);
1152 fiz2 = _mm_add_pd(fiz2,tz);
1154 fjx3 = _mm_add_pd(fjx3,tx);
1155 fjy3 = _mm_add_pd(fjy3,ty);
1156 fjz3 = _mm_add_pd(fjz3,tz);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 if (gmx_mm_any_lt(rsq31,rcutoff2))
1167 r31 = _mm_mul_pd(rsq31,rinv31);
1169 /* EWALD ELECTROSTATICS */
1171 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1172 ewrt = _mm_mul_pd(r31,ewtabscale);
1173 ewitab = _mm_cvttpd_epi32(ewrt);
1174 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1175 ewitab = _mm_slli_epi32(ewitab,2);
1176 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1177 ewtabD = _mm_setzero_pd();
1178 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1179 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1180 ewtabFn = _mm_setzero_pd();
1181 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1182 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1183 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1184 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1185 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1187 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1189 /* Update potential sum for this i atom from the interaction with this j atom. */
1190 velec = _mm_and_pd(velec,cutoff_mask);
1191 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1192 velecsum = _mm_add_pd(velecsum,velec);
1196 fscal = _mm_and_pd(fscal,cutoff_mask);
1198 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1200 /* Calculate temporary vectorial force */
1201 tx = _mm_mul_pd(fscal,dx31);
1202 ty = _mm_mul_pd(fscal,dy31);
1203 tz = _mm_mul_pd(fscal,dz31);
1205 /* Update vectorial force */
1206 fix3 = _mm_add_pd(fix3,tx);
1207 fiy3 = _mm_add_pd(fiy3,ty);
1208 fiz3 = _mm_add_pd(fiz3,tz);
1210 fjx1 = _mm_add_pd(fjx1,tx);
1211 fjy1 = _mm_add_pd(fjy1,ty);
1212 fjz1 = _mm_add_pd(fjz1,tz);
1216 /**************************
1217 * CALCULATE INTERACTIONS *
1218 **************************/
1220 if (gmx_mm_any_lt(rsq32,rcutoff2))
1223 r32 = _mm_mul_pd(rsq32,rinv32);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm_mul_pd(r32,ewtabscale);
1229 ewitab = _mm_cvttpd_epi32(ewrt);
1230 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1231 ewitab = _mm_slli_epi32(ewitab,2);
1232 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1233 ewtabD = _mm_setzero_pd();
1234 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1235 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1236 ewtabFn = _mm_setzero_pd();
1237 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1238 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1239 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1240 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1241 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1243 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1245 /* Update potential sum for this i atom from the interaction with this j atom. */
1246 velec = _mm_and_pd(velec,cutoff_mask);
1247 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1248 velecsum = _mm_add_pd(velecsum,velec);
1252 fscal = _mm_and_pd(fscal,cutoff_mask);
1254 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1256 /* Calculate temporary vectorial force */
1257 tx = _mm_mul_pd(fscal,dx32);
1258 ty = _mm_mul_pd(fscal,dy32);
1259 tz = _mm_mul_pd(fscal,dz32);
1261 /* Update vectorial force */
1262 fix3 = _mm_add_pd(fix3,tx);
1263 fiy3 = _mm_add_pd(fiy3,ty);
1264 fiz3 = _mm_add_pd(fiz3,tz);
1266 fjx2 = _mm_add_pd(fjx2,tx);
1267 fjy2 = _mm_add_pd(fjy2,ty);
1268 fjz2 = _mm_add_pd(fjz2,tz);
1272 /**************************
1273 * CALCULATE INTERACTIONS *
1274 **************************/
1276 if (gmx_mm_any_lt(rsq33,rcutoff2))
1279 r33 = _mm_mul_pd(rsq33,rinv33);
1281 /* EWALD ELECTROSTATICS */
1283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1284 ewrt = _mm_mul_pd(r33,ewtabscale);
1285 ewitab = _mm_cvttpd_epi32(ewrt);
1286 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1287 ewitab = _mm_slli_epi32(ewitab,2);
1288 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1289 ewtabD = _mm_setzero_pd();
1290 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1291 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1292 ewtabFn = _mm_setzero_pd();
1293 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1294 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1295 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1296 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1297 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1299 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1301 /* Update potential sum for this i atom from the interaction with this j atom. */
1302 velec = _mm_and_pd(velec,cutoff_mask);
1303 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1304 velecsum = _mm_add_pd(velecsum,velec);
1308 fscal = _mm_and_pd(fscal,cutoff_mask);
1310 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1312 /* Calculate temporary vectorial force */
1313 tx = _mm_mul_pd(fscal,dx33);
1314 ty = _mm_mul_pd(fscal,dy33);
1315 tz = _mm_mul_pd(fscal,dz33);
1317 /* Update vectorial force */
1318 fix3 = _mm_add_pd(fix3,tx);
1319 fiy3 = _mm_add_pd(fiy3,ty);
1320 fiz3 = _mm_add_pd(fiz3,tz);
1322 fjx3 = _mm_add_pd(fjx3,tx);
1323 fjy3 = _mm_add_pd(fjy3,ty);
1324 fjz3 = _mm_add_pd(fjz3,tz);
1328 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1330 /* Inner loop uses 414 flops */
1333 /* End of innermost loop */
1335 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1336 f+i_coord_offset+DIM,fshift+i_shift_offset);
1339 /* Update potential energies */
1340 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1342 /* Increment number of inner iterations */
1343 inneriter += j_index_end - j_index_start;
1345 /* Outer loop uses 19 flops */
1348 /* Increment number of outer iterations */
1351 /* Update outer/inner flops */
1353 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*414);
1356 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_double
1357 * Electrostatics interaction: Ewald
1358 * VdW interaction: None
1359 * Geometry: Water4-Water4
1360 * Calculate force/pot: Force
1363 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_double
1364 (t_nblist * gmx_restrict nlist,
1365 rvec * gmx_restrict xx,
1366 rvec * gmx_restrict ff,
1367 t_forcerec * gmx_restrict fr,
1368 t_mdatoms * gmx_restrict mdatoms,
1369 nb_kernel_data_t * gmx_restrict kernel_data,
1370 t_nrnb * gmx_restrict nrnb)
1372 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1373 * just 0 for non-waters.
1374 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1375 * jnr indices corresponding to data put in the four positions in the SIMD register.
1377 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1378 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1380 int j_coord_offsetA,j_coord_offsetB;
1381 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1382 real rcutoff_scalar;
1383 real *shiftvec,*fshift,*x,*f;
1384 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1386 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1388 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1390 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1391 int vdwjidx1A,vdwjidx1B;
1392 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1393 int vdwjidx2A,vdwjidx2B;
1394 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1395 int vdwjidx3A,vdwjidx3B;
1396 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1397 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1398 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1399 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1400 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1401 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1402 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1403 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1404 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1405 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1406 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1409 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1411 __m128d dummy_mask,cutoff_mask;
1412 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1413 __m128d one = _mm_set1_pd(1.0);
1414 __m128d two = _mm_set1_pd(2.0);
1420 jindex = nlist->jindex;
1422 shiftidx = nlist->shift;
1424 shiftvec = fr->shift_vec[0];
1425 fshift = fr->fshift[0];
1426 facel = _mm_set1_pd(fr->epsfac);
1427 charge = mdatoms->chargeA;
1429 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1430 ewtab = fr->ic->tabq_coul_F;
1431 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1432 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1434 /* Setup water-specific parameters */
1435 inr = nlist->iinr[0];
1436 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1437 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1438 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1440 jq1 = _mm_set1_pd(charge[inr+1]);
1441 jq2 = _mm_set1_pd(charge[inr+2]);
1442 jq3 = _mm_set1_pd(charge[inr+3]);
1443 qq11 = _mm_mul_pd(iq1,jq1);
1444 qq12 = _mm_mul_pd(iq1,jq2);
1445 qq13 = _mm_mul_pd(iq1,jq3);
1446 qq21 = _mm_mul_pd(iq2,jq1);
1447 qq22 = _mm_mul_pd(iq2,jq2);
1448 qq23 = _mm_mul_pd(iq2,jq3);
1449 qq31 = _mm_mul_pd(iq3,jq1);
1450 qq32 = _mm_mul_pd(iq3,jq2);
1451 qq33 = _mm_mul_pd(iq3,jq3);
1453 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1454 rcutoff_scalar = fr->rcoulomb;
1455 rcutoff = _mm_set1_pd(rcutoff_scalar);
1456 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1458 /* Avoid stupid compiler warnings */
1460 j_coord_offsetA = 0;
1461 j_coord_offsetB = 0;
1466 /* Start outer loop over neighborlists */
1467 for(iidx=0; iidx<nri; iidx++)
1469 /* Load shift vector for this list */
1470 i_shift_offset = DIM*shiftidx[iidx];
1472 /* Load limits for loop over neighbors */
1473 j_index_start = jindex[iidx];
1474 j_index_end = jindex[iidx+1];
1476 /* Get outer coordinate index */
1478 i_coord_offset = DIM*inr;
1480 /* Load i particle coords and add shift vector */
1481 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1482 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1484 fix1 = _mm_setzero_pd();
1485 fiy1 = _mm_setzero_pd();
1486 fiz1 = _mm_setzero_pd();
1487 fix2 = _mm_setzero_pd();
1488 fiy2 = _mm_setzero_pd();
1489 fiz2 = _mm_setzero_pd();
1490 fix3 = _mm_setzero_pd();
1491 fiy3 = _mm_setzero_pd();
1492 fiz3 = _mm_setzero_pd();
1494 /* Start inner kernel loop */
1495 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1498 /* Get j neighbor index, and coordinate index */
1500 jnrB = jjnr[jidx+1];
1501 j_coord_offsetA = DIM*jnrA;
1502 j_coord_offsetB = DIM*jnrB;
1504 /* load j atom coordinates */
1505 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1506 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1508 /* Calculate displacement vector */
1509 dx11 = _mm_sub_pd(ix1,jx1);
1510 dy11 = _mm_sub_pd(iy1,jy1);
1511 dz11 = _mm_sub_pd(iz1,jz1);
1512 dx12 = _mm_sub_pd(ix1,jx2);
1513 dy12 = _mm_sub_pd(iy1,jy2);
1514 dz12 = _mm_sub_pd(iz1,jz2);
1515 dx13 = _mm_sub_pd(ix1,jx3);
1516 dy13 = _mm_sub_pd(iy1,jy3);
1517 dz13 = _mm_sub_pd(iz1,jz3);
1518 dx21 = _mm_sub_pd(ix2,jx1);
1519 dy21 = _mm_sub_pd(iy2,jy1);
1520 dz21 = _mm_sub_pd(iz2,jz1);
1521 dx22 = _mm_sub_pd(ix2,jx2);
1522 dy22 = _mm_sub_pd(iy2,jy2);
1523 dz22 = _mm_sub_pd(iz2,jz2);
1524 dx23 = _mm_sub_pd(ix2,jx3);
1525 dy23 = _mm_sub_pd(iy2,jy3);
1526 dz23 = _mm_sub_pd(iz2,jz3);
1527 dx31 = _mm_sub_pd(ix3,jx1);
1528 dy31 = _mm_sub_pd(iy3,jy1);
1529 dz31 = _mm_sub_pd(iz3,jz1);
1530 dx32 = _mm_sub_pd(ix3,jx2);
1531 dy32 = _mm_sub_pd(iy3,jy2);
1532 dz32 = _mm_sub_pd(iz3,jz2);
1533 dx33 = _mm_sub_pd(ix3,jx3);
1534 dy33 = _mm_sub_pd(iy3,jy3);
1535 dz33 = _mm_sub_pd(iz3,jz3);
1537 /* Calculate squared distance and things based on it */
1538 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1539 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1540 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1541 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1542 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1543 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1544 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1545 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1546 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1548 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1549 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1550 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1551 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1552 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1553 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1554 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1555 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1556 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1558 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1559 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1560 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1561 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1562 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1563 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1564 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1565 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1566 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1568 fjx1 = _mm_setzero_pd();
1569 fjy1 = _mm_setzero_pd();
1570 fjz1 = _mm_setzero_pd();
1571 fjx2 = _mm_setzero_pd();
1572 fjy2 = _mm_setzero_pd();
1573 fjz2 = _mm_setzero_pd();
1574 fjx3 = _mm_setzero_pd();
1575 fjy3 = _mm_setzero_pd();
1576 fjz3 = _mm_setzero_pd();
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 if (gmx_mm_any_lt(rsq11,rcutoff2))
1585 r11 = _mm_mul_pd(rsq11,rinv11);
1587 /* EWALD ELECTROSTATICS */
1589 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1590 ewrt = _mm_mul_pd(r11,ewtabscale);
1591 ewitab = _mm_cvttpd_epi32(ewrt);
1592 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1593 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1595 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1596 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1598 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1602 fscal = _mm_and_pd(fscal,cutoff_mask);
1604 /* Calculate temporary vectorial force */
1605 tx = _mm_mul_pd(fscal,dx11);
1606 ty = _mm_mul_pd(fscal,dy11);
1607 tz = _mm_mul_pd(fscal,dz11);
1609 /* Update vectorial force */
1610 fix1 = _mm_add_pd(fix1,tx);
1611 fiy1 = _mm_add_pd(fiy1,ty);
1612 fiz1 = _mm_add_pd(fiz1,tz);
1614 fjx1 = _mm_add_pd(fjx1,tx);
1615 fjy1 = _mm_add_pd(fjy1,ty);
1616 fjz1 = _mm_add_pd(fjz1,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 if (gmx_mm_any_lt(rsq12,rcutoff2))
1627 r12 = _mm_mul_pd(rsq12,rinv12);
1629 /* EWALD ELECTROSTATICS */
1631 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1632 ewrt = _mm_mul_pd(r12,ewtabscale);
1633 ewitab = _mm_cvttpd_epi32(ewrt);
1634 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1635 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1637 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1638 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1640 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1644 fscal = _mm_and_pd(fscal,cutoff_mask);
1646 /* Calculate temporary vectorial force */
1647 tx = _mm_mul_pd(fscal,dx12);
1648 ty = _mm_mul_pd(fscal,dy12);
1649 tz = _mm_mul_pd(fscal,dz12);
1651 /* Update vectorial force */
1652 fix1 = _mm_add_pd(fix1,tx);
1653 fiy1 = _mm_add_pd(fiy1,ty);
1654 fiz1 = _mm_add_pd(fiz1,tz);
1656 fjx2 = _mm_add_pd(fjx2,tx);
1657 fjy2 = _mm_add_pd(fjy2,ty);
1658 fjz2 = _mm_add_pd(fjz2,tz);
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 if (gmx_mm_any_lt(rsq13,rcutoff2))
1669 r13 = _mm_mul_pd(rsq13,rinv13);
1671 /* EWALD ELECTROSTATICS */
1673 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1674 ewrt = _mm_mul_pd(r13,ewtabscale);
1675 ewitab = _mm_cvttpd_epi32(ewrt);
1676 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1677 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1679 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1680 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1682 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1686 fscal = _mm_and_pd(fscal,cutoff_mask);
1688 /* Calculate temporary vectorial force */
1689 tx = _mm_mul_pd(fscal,dx13);
1690 ty = _mm_mul_pd(fscal,dy13);
1691 tz = _mm_mul_pd(fscal,dz13);
1693 /* Update vectorial force */
1694 fix1 = _mm_add_pd(fix1,tx);
1695 fiy1 = _mm_add_pd(fiy1,ty);
1696 fiz1 = _mm_add_pd(fiz1,tz);
1698 fjx3 = _mm_add_pd(fjx3,tx);
1699 fjy3 = _mm_add_pd(fjy3,ty);
1700 fjz3 = _mm_add_pd(fjz3,tz);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 if (gmx_mm_any_lt(rsq21,rcutoff2))
1711 r21 = _mm_mul_pd(rsq21,rinv21);
1713 /* EWALD ELECTROSTATICS */
1715 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1716 ewrt = _mm_mul_pd(r21,ewtabscale);
1717 ewitab = _mm_cvttpd_epi32(ewrt);
1718 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1719 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1721 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1722 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1724 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1728 fscal = _mm_and_pd(fscal,cutoff_mask);
1730 /* Calculate temporary vectorial force */
1731 tx = _mm_mul_pd(fscal,dx21);
1732 ty = _mm_mul_pd(fscal,dy21);
1733 tz = _mm_mul_pd(fscal,dz21);
1735 /* Update vectorial force */
1736 fix2 = _mm_add_pd(fix2,tx);
1737 fiy2 = _mm_add_pd(fiy2,ty);
1738 fiz2 = _mm_add_pd(fiz2,tz);
1740 fjx1 = _mm_add_pd(fjx1,tx);
1741 fjy1 = _mm_add_pd(fjy1,ty);
1742 fjz1 = _mm_add_pd(fjz1,tz);
1746 /**************************
1747 * CALCULATE INTERACTIONS *
1748 **************************/
1750 if (gmx_mm_any_lt(rsq22,rcutoff2))
1753 r22 = _mm_mul_pd(rsq22,rinv22);
1755 /* EWALD ELECTROSTATICS */
1757 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1758 ewrt = _mm_mul_pd(r22,ewtabscale);
1759 ewitab = _mm_cvttpd_epi32(ewrt);
1760 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1761 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1763 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1764 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1766 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1770 fscal = _mm_and_pd(fscal,cutoff_mask);
1772 /* Calculate temporary vectorial force */
1773 tx = _mm_mul_pd(fscal,dx22);
1774 ty = _mm_mul_pd(fscal,dy22);
1775 tz = _mm_mul_pd(fscal,dz22);
1777 /* Update vectorial force */
1778 fix2 = _mm_add_pd(fix2,tx);
1779 fiy2 = _mm_add_pd(fiy2,ty);
1780 fiz2 = _mm_add_pd(fiz2,tz);
1782 fjx2 = _mm_add_pd(fjx2,tx);
1783 fjy2 = _mm_add_pd(fjy2,ty);
1784 fjz2 = _mm_add_pd(fjz2,tz);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 if (gmx_mm_any_lt(rsq23,rcutoff2))
1795 r23 = _mm_mul_pd(rsq23,rinv23);
1797 /* EWALD ELECTROSTATICS */
1799 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1800 ewrt = _mm_mul_pd(r23,ewtabscale);
1801 ewitab = _mm_cvttpd_epi32(ewrt);
1802 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1803 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1805 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1806 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1808 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1812 fscal = _mm_and_pd(fscal,cutoff_mask);
1814 /* Calculate temporary vectorial force */
1815 tx = _mm_mul_pd(fscal,dx23);
1816 ty = _mm_mul_pd(fscal,dy23);
1817 tz = _mm_mul_pd(fscal,dz23);
1819 /* Update vectorial force */
1820 fix2 = _mm_add_pd(fix2,tx);
1821 fiy2 = _mm_add_pd(fiy2,ty);
1822 fiz2 = _mm_add_pd(fiz2,tz);
1824 fjx3 = _mm_add_pd(fjx3,tx);
1825 fjy3 = _mm_add_pd(fjy3,ty);
1826 fjz3 = _mm_add_pd(fjz3,tz);
1830 /**************************
1831 * CALCULATE INTERACTIONS *
1832 **************************/
1834 if (gmx_mm_any_lt(rsq31,rcutoff2))
1837 r31 = _mm_mul_pd(rsq31,rinv31);
1839 /* EWALD ELECTROSTATICS */
1841 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1842 ewrt = _mm_mul_pd(r31,ewtabscale);
1843 ewitab = _mm_cvttpd_epi32(ewrt);
1844 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1845 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1847 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1848 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1850 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1854 fscal = _mm_and_pd(fscal,cutoff_mask);
1856 /* Calculate temporary vectorial force */
1857 tx = _mm_mul_pd(fscal,dx31);
1858 ty = _mm_mul_pd(fscal,dy31);
1859 tz = _mm_mul_pd(fscal,dz31);
1861 /* Update vectorial force */
1862 fix3 = _mm_add_pd(fix3,tx);
1863 fiy3 = _mm_add_pd(fiy3,ty);
1864 fiz3 = _mm_add_pd(fiz3,tz);
1866 fjx1 = _mm_add_pd(fjx1,tx);
1867 fjy1 = _mm_add_pd(fjy1,ty);
1868 fjz1 = _mm_add_pd(fjz1,tz);
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 if (gmx_mm_any_lt(rsq32,rcutoff2))
1879 r32 = _mm_mul_pd(rsq32,rinv32);
1881 /* EWALD ELECTROSTATICS */
1883 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1884 ewrt = _mm_mul_pd(r32,ewtabscale);
1885 ewitab = _mm_cvttpd_epi32(ewrt);
1886 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1887 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1889 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1890 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1892 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1896 fscal = _mm_and_pd(fscal,cutoff_mask);
1898 /* Calculate temporary vectorial force */
1899 tx = _mm_mul_pd(fscal,dx32);
1900 ty = _mm_mul_pd(fscal,dy32);
1901 tz = _mm_mul_pd(fscal,dz32);
1903 /* Update vectorial force */
1904 fix3 = _mm_add_pd(fix3,tx);
1905 fiy3 = _mm_add_pd(fiy3,ty);
1906 fiz3 = _mm_add_pd(fiz3,tz);
1908 fjx2 = _mm_add_pd(fjx2,tx);
1909 fjy2 = _mm_add_pd(fjy2,ty);
1910 fjz2 = _mm_add_pd(fjz2,tz);
1914 /**************************
1915 * CALCULATE INTERACTIONS *
1916 **************************/
1918 if (gmx_mm_any_lt(rsq33,rcutoff2))
1921 r33 = _mm_mul_pd(rsq33,rinv33);
1923 /* EWALD ELECTROSTATICS */
1925 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1926 ewrt = _mm_mul_pd(r33,ewtabscale);
1927 ewitab = _mm_cvttpd_epi32(ewrt);
1928 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1929 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1931 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1932 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1934 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1938 fscal = _mm_and_pd(fscal,cutoff_mask);
1940 /* Calculate temporary vectorial force */
1941 tx = _mm_mul_pd(fscal,dx33);
1942 ty = _mm_mul_pd(fscal,dy33);
1943 tz = _mm_mul_pd(fscal,dz33);
1945 /* Update vectorial force */
1946 fix3 = _mm_add_pd(fix3,tx);
1947 fiy3 = _mm_add_pd(fiy3,ty);
1948 fiz3 = _mm_add_pd(fiz3,tz);
1950 fjx3 = _mm_add_pd(fjx3,tx);
1951 fjy3 = _mm_add_pd(fjy3,ty);
1952 fjz3 = _mm_add_pd(fjz3,tz);
1956 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1958 /* Inner loop uses 351 flops */
1961 if(jidx<j_index_end)
1965 j_coord_offsetA = DIM*jnrA;
1967 /* load j atom coordinates */
1968 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1969 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1971 /* Calculate displacement vector */
1972 dx11 = _mm_sub_pd(ix1,jx1);
1973 dy11 = _mm_sub_pd(iy1,jy1);
1974 dz11 = _mm_sub_pd(iz1,jz1);
1975 dx12 = _mm_sub_pd(ix1,jx2);
1976 dy12 = _mm_sub_pd(iy1,jy2);
1977 dz12 = _mm_sub_pd(iz1,jz2);
1978 dx13 = _mm_sub_pd(ix1,jx3);
1979 dy13 = _mm_sub_pd(iy1,jy3);
1980 dz13 = _mm_sub_pd(iz1,jz3);
1981 dx21 = _mm_sub_pd(ix2,jx1);
1982 dy21 = _mm_sub_pd(iy2,jy1);
1983 dz21 = _mm_sub_pd(iz2,jz1);
1984 dx22 = _mm_sub_pd(ix2,jx2);
1985 dy22 = _mm_sub_pd(iy2,jy2);
1986 dz22 = _mm_sub_pd(iz2,jz2);
1987 dx23 = _mm_sub_pd(ix2,jx3);
1988 dy23 = _mm_sub_pd(iy2,jy3);
1989 dz23 = _mm_sub_pd(iz2,jz3);
1990 dx31 = _mm_sub_pd(ix3,jx1);
1991 dy31 = _mm_sub_pd(iy3,jy1);
1992 dz31 = _mm_sub_pd(iz3,jz1);
1993 dx32 = _mm_sub_pd(ix3,jx2);
1994 dy32 = _mm_sub_pd(iy3,jy2);
1995 dz32 = _mm_sub_pd(iz3,jz2);
1996 dx33 = _mm_sub_pd(ix3,jx3);
1997 dy33 = _mm_sub_pd(iy3,jy3);
1998 dz33 = _mm_sub_pd(iz3,jz3);
2000 /* Calculate squared distance and things based on it */
2001 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2002 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2003 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2004 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2005 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2006 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2007 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2008 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2009 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2011 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2012 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2013 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2014 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2015 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2016 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2017 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2018 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2019 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2021 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2022 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2023 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2024 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2025 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2026 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2027 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2028 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2029 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2031 fjx1 = _mm_setzero_pd();
2032 fjy1 = _mm_setzero_pd();
2033 fjz1 = _mm_setzero_pd();
2034 fjx2 = _mm_setzero_pd();
2035 fjy2 = _mm_setzero_pd();
2036 fjz2 = _mm_setzero_pd();
2037 fjx3 = _mm_setzero_pd();
2038 fjy3 = _mm_setzero_pd();
2039 fjz3 = _mm_setzero_pd();
2041 /**************************
2042 * CALCULATE INTERACTIONS *
2043 **************************/
2045 if (gmx_mm_any_lt(rsq11,rcutoff2))
2048 r11 = _mm_mul_pd(rsq11,rinv11);
2050 /* EWALD ELECTROSTATICS */
2052 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2053 ewrt = _mm_mul_pd(r11,ewtabscale);
2054 ewitab = _mm_cvttpd_epi32(ewrt);
2055 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2056 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2057 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2058 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2060 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2064 fscal = _mm_and_pd(fscal,cutoff_mask);
2066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2068 /* Calculate temporary vectorial force */
2069 tx = _mm_mul_pd(fscal,dx11);
2070 ty = _mm_mul_pd(fscal,dy11);
2071 tz = _mm_mul_pd(fscal,dz11);
2073 /* Update vectorial force */
2074 fix1 = _mm_add_pd(fix1,tx);
2075 fiy1 = _mm_add_pd(fiy1,ty);
2076 fiz1 = _mm_add_pd(fiz1,tz);
2078 fjx1 = _mm_add_pd(fjx1,tx);
2079 fjy1 = _mm_add_pd(fjy1,ty);
2080 fjz1 = _mm_add_pd(fjz1,tz);
2084 /**************************
2085 * CALCULATE INTERACTIONS *
2086 **************************/
2088 if (gmx_mm_any_lt(rsq12,rcutoff2))
2091 r12 = _mm_mul_pd(rsq12,rinv12);
2093 /* EWALD ELECTROSTATICS */
2095 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2096 ewrt = _mm_mul_pd(r12,ewtabscale);
2097 ewitab = _mm_cvttpd_epi32(ewrt);
2098 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2099 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2100 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2101 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2103 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2107 fscal = _mm_and_pd(fscal,cutoff_mask);
2109 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2111 /* Calculate temporary vectorial force */
2112 tx = _mm_mul_pd(fscal,dx12);
2113 ty = _mm_mul_pd(fscal,dy12);
2114 tz = _mm_mul_pd(fscal,dz12);
2116 /* Update vectorial force */
2117 fix1 = _mm_add_pd(fix1,tx);
2118 fiy1 = _mm_add_pd(fiy1,ty);
2119 fiz1 = _mm_add_pd(fiz1,tz);
2121 fjx2 = _mm_add_pd(fjx2,tx);
2122 fjy2 = _mm_add_pd(fjy2,ty);
2123 fjz2 = _mm_add_pd(fjz2,tz);
2127 /**************************
2128 * CALCULATE INTERACTIONS *
2129 **************************/
2131 if (gmx_mm_any_lt(rsq13,rcutoff2))
2134 r13 = _mm_mul_pd(rsq13,rinv13);
2136 /* EWALD ELECTROSTATICS */
2138 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2139 ewrt = _mm_mul_pd(r13,ewtabscale);
2140 ewitab = _mm_cvttpd_epi32(ewrt);
2141 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2142 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2143 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2144 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2146 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2150 fscal = _mm_and_pd(fscal,cutoff_mask);
2152 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2154 /* Calculate temporary vectorial force */
2155 tx = _mm_mul_pd(fscal,dx13);
2156 ty = _mm_mul_pd(fscal,dy13);
2157 tz = _mm_mul_pd(fscal,dz13);
2159 /* Update vectorial force */
2160 fix1 = _mm_add_pd(fix1,tx);
2161 fiy1 = _mm_add_pd(fiy1,ty);
2162 fiz1 = _mm_add_pd(fiz1,tz);
2164 fjx3 = _mm_add_pd(fjx3,tx);
2165 fjy3 = _mm_add_pd(fjy3,ty);
2166 fjz3 = _mm_add_pd(fjz3,tz);
2170 /**************************
2171 * CALCULATE INTERACTIONS *
2172 **************************/
2174 if (gmx_mm_any_lt(rsq21,rcutoff2))
2177 r21 = _mm_mul_pd(rsq21,rinv21);
2179 /* EWALD ELECTROSTATICS */
2181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2182 ewrt = _mm_mul_pd(r21,ewtabscale);
2183 ewitab = _mm_cvttpd_epi32(ewrt);
2184 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2185 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2186 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2187 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2189 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2193 fscal = _mm_and_pd(fscal,cutoff_mask);
2195 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2197 /* Calculate temporary vectorial force */
2198 tx = _mm_mul_pd(fscal,dx21);
2199 ty = _mm_mul_pd(fscal,dy21);
2200 tz = _mm_mul_pd(fscal,dz21);
2202 /* Update vectorial force */
2203 fix2 = _mm_add_pd(fix2,tx);
2204 fiy2 = _mm_add_pd(fiy2,ty);
2205 fiz2 = _mm_add_pd(fiz2,tz);
2207 fjx1 = _mm_add_pd(fjx1,tx);
2208 fjy1 = _mm_add_pd(fjy1,ty);
2209 fjz1 = _mm_add_pd(fjz1,tz);
2213 /**************************
2214 * CALCULATE INTERACTIONS *
2215 **************************/
2217 if (gmx_mm_any_lt(rsq22,rcutoff2))
2220 r22 = _mm_mul_pd(rsq22,rinv22);
2222 /* EWALD ELECTROSTATICS */
2224 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2225 ewrt = _mm_mul_pd(r22,ewtabscale);
2226 ewitab = _mm_cvttpd_epi32(ewrt);
2227 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2228 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2229 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2230 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2232 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2236 fscal = _mm_and_pd(fscal,cutoff_mask);
2238 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2240 /* Calculate temporary vectorial force */
2241 tx = _mm_mul_pd(fscal,dx22);
2242 ty = _mm_mul_pd(fscal,dy22);
2243 tz = _mm_mul_pd(fscal,dz22);
2245 /* Update vectorial force */
2246 fix2 = _mm_add_pd(fix2,tx);
2247 fiy2 = _mm_add_pd(fiy2,ty);
2248 fiz2 = _mm_add_pd(fiz2,tz);
2250 fjx2 = _mm_add_pd(fjx2,tx);
2251 fjy2 = _mm_add_pd(fjy2,ty);
2252 fjz2 = _mm_add_pd(fjz2,tz);
2256 /**************************
2257 * CALCULATE INTERACTIONS *
2258 **************************/
2260 if (gmx_mm_any_lt(rsq23,rcutoff2))
2263 r23 = _mm_mul_pd(rsq23,rinv23);
2265 /* EWALD ELECTROSTATICS */
2267 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2268 ewrt = _mm_mul_pd(r23,ewtabscale);
2269 ewitab = _mm_cvttpd_epi32(ewrt);
2270 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2271 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2272 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2273 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2275 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2279 fscal = _mm_and_pd(fscal,cutoff_mask);
2281 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2283 /* Calculate temporary vectorial force */
2284 tx = _mm_mul_pd(fscal,dx23);
2285 ty = _mm_mul_pd(fscal,dy23);
2286 tz = _mm_mul_pd(fscal,dz23);
2288 /* Update vectorial force */
2289 fix2 = _mm_add_pd(fix2,tx);
2290 fiy2 = _mm_add_pd(fiy2,ty);
2291 fiz2 = _mm_add_pd(fiz2,tz);
2293 fjx3 = _mm_add_pd(fjx3,tx);
2294 fjy3 = _mm_add_pd(fjy3,ty);
2295 fjz3 = _mm_add_pd(fjz3,tz);
2299 /**************************
2300 * CALCULATE INTERACTIONS *
2301 **************************/
2303 if (gmx_mm_any_lt(rsq31,rcutoff2))
2306 r31 = _mm_mul_pd(rsq31,rinv31);
2308 /* EWALD ELECTROSTATICS */
2310 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2311 ewrt = _mm_mul_pd(r31,ewtabscale);
2312 ewitab = _mm_cvttpd_epi32(ewrt);
2313 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2314 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2315 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2316 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2318 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2322 fscal = _mm_and_pd(fscal,cutoff_mask);
2324 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2326 /* Calculate temporary vectorial force */
2327 tx = _mm_mul_pd(fscal,dx31);
2328 ty = _mm_mul_pd(fscal,dy31);
2329 tz = _mm_mul_pd(fscal,dz31);
2331 /* Update vectorial force */
2332 fix3 = _mm_add_pd(fix3,tx);
2333 fiy3 = _mm_add_pd(fiy3,ty);
2334 fiz3 = _mm_add_pd(fiz3,tz);
2336 fjx1 = _mm_add_pd(fjx1,tx);
2337 fjy1 = _mm_add_pd(fjy1,ty);
2338 fjz1 = _mm_add_pd(fjz1,tz);
2342 /**************************
2343 * CALCULATE INTERACTIONS *
2344 **************************/
2346 if (gmx_mm_any_lt(rsq32,rcutoff2))
2349 r32 = _mm_mul_pd(rsq32,rinv32);
2351 /* EWALD ELECTROSTATICS */
2353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2354 ewrt = _mm_mul_pd(r32,ewtabscale);
2355 ewitab = _mm_cvttpd_epi32(ewrt);
2356 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2357 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2358 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2359 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2361 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2365 fscal = _mm_and_pd(fscal,cutoff_mask);
2367 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2369 /* Calculate temporary vectorial force */
2370 tx = _mm_mul_pd(fscal,dx32);
2371 ty = _mm_mul_pd(fscal,dy32);
2372 tz = _mm_mul_pd(fscal,dz32);
2374 /* Update vectorial force */
2375 fix3 = _mm_add_pd(fix3,tx);
2376 fiy3 = _mm_add_pd(fiy3,ty);
2377 fiz3 = _mm_add_pd(fiz3,tz);
2379 fjx2 = _mm_add_pd(fjx2,tx);
2380 fjy2 = _mm_add_pd(fjy2,ty);
2381 fjz2 = _mm_add_pd(fjz2,tz);
2385 /**************************
2386 * CALCULATE INTERACTIONS *
2387 **************************/
2389 if (gmx_mm_any_lt(rsq33,rcutoff2))
2392 r33 = _mm_mul_pd(rsq33,rinv33);
2394 /* EWALD ELECTROSTATICS */
2396 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2397 ewrt = _mm_mul_pd(r33,ewtabscale);
2398 ewitab = _mm_cvttpd_epi32(ewrt);
2399 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2400 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2401 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2402 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2404 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2408 fscal = _mm_and_pd(fscal,cutoff_mask);
2410 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2412 /* Calculate temporary vectorial force */
2413 tx = _mm_mul_pd(fscal,dx33);
2414 ty = _mm_mul_pd(fscal,dy33);
2415 tz = _mm_mul_pd(fscal,dz33);
2417 /* Update vectorial force */
2418 fix3 = _mm_add_pd(fix3,tx);
2419 fiy3 = _mm_add_pd(fiy3,ty);
2420 fiz3 = _mm_add_pd(fiz3,tz);
2422 fjx3 = _mm_add_pd(fjx3,tx);
2423 fjy3 = _mm_add_pd(fjy3,ty);
2424 fjz3 = _mm_add_pd(fjz3,tz);
2428 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2430 /* Inner loop uses 351 flops */
2433 /* End of innermost loop */
2435 gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2436 f+i_coord_offset+DIM,fshift+i_shift_offset);
2438 /* Increment number of inner iterations */
2439 inneriter += j_index_end - j_index_start;
2441 /* Outer loop uses 18 flops */
2444 /* Increment number of outer iterations */
2447 /* Update outer/inner flops */
2449 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*351);