2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_avx_128_fma_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 int vdwjidx1A,vdwjidx1B;
77 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
78 int vdwjidx2A,vdwjidx2B;
79 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
80 int vdwjidx3A,vdwjidx3B;
81 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
82 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
84 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
85 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
86 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
87 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
88 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
89 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
90 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
91 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
92 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
95 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
99 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
101 real rswitch_scalar,d_scalar;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(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_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = _mm_set1_pd(fr->ic->k_rf);
120 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
121 crf = _mm_set1_pd(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
129 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
130 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 jq1 = _mm_set1_pd(charge[inr+1]);
134 jq2 = _mm_set1_pd(charge[inr+2]);
135 jq3 = _mm_set1_pd(charge[inr+3]);
136 vdwjidx0A = 2*vdwtype[inr+0];
137 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
138 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
139 qq11 = _mm_mul_pd(iq1,jq1);
140 qq12 = _mm_mul_pd(iq1,jq2);
141 qq13 = _mm_mul_pd(iq1,jq3);
142 qq21 = _mm_mul_pd(iq2,jq1);
143 qq22 = _mm_mul_pd(iq2,jq2);
144 qq23 = _mm_mul_pd(iq2,jq3);
145 qq31 = _mm_mul_pd(iq3,jq1);
146 qq32 = _mm_mul_pd(iq3,jq2);
147 qq33 = _mm_mul_pd(iq3,jq3);
149 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
150 rcutoff_scalar = fr->rcoulomb;
151 rcutoff = _mm_set1_pd(rcutoff_scalar);
152 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
154 rswitch_scalar = fr->rvdw_switch;
155 rswitch = _mm_set1_pd(rswitch_scalar);
156 /* Setup switch parameters */
157 d_scalar = rcutoff_scalar-rswitch_scalar;
158 d = _mm_set1_pd(d_scalar);
159 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
160 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
161 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
162 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
163 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
164 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
166 /* Avoid stupid compiler warnings */
174 /* Start outer loop over neighborlists */
175 for(iidx=0; iidx<nri; iidx++)
177 /* Load shift vector for this list */
178 i_shift_offset = DIM*shiftidx[iidx];
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
184 /* Get outer coordinate index */
186 i_coord_offset = DIM*inr;
188 /* Load i particle coords and add shift vector */
189 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
190 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
192 fix0 = _mm_setzero_pd();
193 fiy0 = _mm_setzero_pd();
194 fiz0 = _mm_setzero_pd();
195 fix1 = _mm_setzero_pd();
196 fiy1 = _mm_setzero_pd();
197 fiz1 = _mm_setzero_pd();
198 fix2 = _mm_setzero_pd();
199 fiy2 = _mm_setzero_pd();
200 fiz2 = _mm_setzero_pd();
201 fix3 = _mm_setzero_pd();
202 fiy3 = _mm_setzero_pd();
203 fiz3 = _mm_setzero_pd();
205 /* Reset potential sums */
206 velecsum = _mm_setzero_pd();
207 vvdwsum = _mm_setzero_pd();
209 /* Start inner kernel loop */
210 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
213 /* Get j neighbor index, and coordinate index */
216 j_coord_offsetA = DIM*jnrA;
217 j_coord_offsetB = DIM*jnrB;
219 /* load j atom coordinates */
220 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_pd(ix0,jx0);
226 dy00 = _mm_sub_pd(iy0,jy0);
227 dz00 = _mm_sub_pd(iz0,jz0);
228 dx11 = _mm_sub_pd(ix1,jx1);
229 dy11 = _mm_sub_pd(iy1,jy1);
230 dz11 = _mm_sub_pd(iz1,jz1);
231 dx12 = _mm_sub_pd(ix1,jx2);
232 dy12 = _mm_sub_pd(iy1,jy2);
233 dz12 = _mm_sub_pd(iz1,jz2);
234 dx13 = _mm_sub_pd(ix1,jx3);
235 dy13 = _mm_sub_pd(iy1,jy3);
236 dz13 = _mm_sub_pd(iz1,jz3);
237 dx21 = _mm_sub_pd(ix2,jx1);
238 dy21 = _mm_sub_pd(iy2,jy1);
239 dz21 = _mm_sub_pd(iz2,jz1);
240 dx22 = _mm_sub_pd(ix2,jx2);
241 dy22 = _mm_sub_pd(iy2,jy2);
242 dz22 = _mm_sub_pd(iz2,jz2);
243 dx23 = _mm_sub_pd(ix2,jx3);
244 dy23 = _mm_sub_pd(iy2,jy3);
245 dz23 = _mm_sub_pd(iz2,jz3);
246 dx31 = _mm_sub_pd(ix3,jx1);
247 dy31 = _mm_sub_pd(iy3,jy1);
248 dz31 = _mm_sub_pd(iz3,jz1);
249 dx32 = _mm_sub_pd(ix3,jx2);
250 dy32 = _mm_sub_pd(iy3,jy2);
251 dz32 = _mm_sub_pd(iz3,jz2);
252 dx33 = _mm_sub_pd(ix3,jx3);
253 dy33 = _mm_sub_pd(iy3,jy3);
254 dz33 = _mm_sub_pd(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
269 rinv11 = gmx_mm_invsqrt_pd(rsq11);
270 rinv12 = gmx_mm_invsqrt_pd(rsq12);
271 rinv13 = gmx_mm_invsqrt_pd(rsq13);
272 rinv21 = gmx_mm_invsqrt_pd(rsq21);
273 rinv22 = gmx_mm_invsqrt_pd(rsq22);
274 rinv23 = gmx_mm_invsqrt_pd(rsq23);
275 rinv31 = gmx_mm_invsqrt_pd(rsq31);
276 rinv32 = gmx_mm_invsqrt_pd(rsq32);
277 rinv33 = gmx_mm_invsqrt_pd(rsq33);
279 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
280 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
281 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
282 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
283 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
284 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
285 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
286 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
287 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
288 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
290 fjx0 = _mm_setzero_pd();
291 fjy0 = _mm_setzero_pd();
292 fjz0 = _mm_setzero_pd();
293 fjx1 = _mm_setzero_pd();
294 fjy1 = _mm_setzero_pd();
295 fjz1 = _mm_setzero_pd();
296 fjx2 = _mm_setzero_pd();
297 fjy2 = _mm_setzero_pd();
298 fjz2 = _mm_setzero_pd();
299 fjx3 = _mm_setzero_pd();
300 fjy3 = _mm_setzero_pd();
301 fjz3 = _mm_setzero_pd();
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 if (gmx_mm_any_lt(rsq00,rcutoff2))
310 r00 = _mm_mul_pd(rsq00,rinv00);
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
316 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
317 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
318 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
320 d = _mm_sub_pd(r00,rswitch);
321 d = _mm_max_pd(d,_mm_setzero_pd());
322 d2 = _mm_mul_pd(d,d);
323 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
325 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
327 /* Evaluate switch function */
328 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
329 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
330 vvdw = _mm_mul_pd(vvdw,sw);
331 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 vvdw = _mm_and_pd(vvdw,cutoff_mask);
335 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
339 fscal = _mm_and_pd(fscal,cutoff_mask);
341 /* Update vectorial force */
342 fix0 = _mm_macc_pd(dx00,fscal,fix0);
343 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
344 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
346 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
347 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
348 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm_any_lt(rsq11,rcutoff2))
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
361 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
363 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_pd(velec,cutoff_mask);
367 velecsum = _mm_add_pd(velecsum,velec);
371 fscal = _mm_and_pd(fscal,cutoff_mask);
373 /* Update vectorial force */
374 fix1 = _mm_macc_pd(dx11,fscal,fix1);
375 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
376 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
378 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
379 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
380 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 if (gmx_mm_any_lt(rsq12,rcutoff2))
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
393 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
395 cutoff_mask = _mm_cmplt_pd(rsq12,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 /* Update vectorial force */
406 fix1 = _mm_macc_pd(dx12,fscal,fix1);
407 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
408 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
410 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
411 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
412 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 if (gmx_mm_any_lt(rsq13,rcutoff2))
423 /* REACTION-FIELD ELECTROSTATICS */
424 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
425 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
427 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velec = _mm_and_pd(velec,cutoff_mask);
431 velecsum = _mm_add_pd(velecsum,velec);
435 fscal = _mm_and_pd(fscal,cutoff_mask);
437 /* Update vectorial force */
438 fix1 = _mm_macc_pd(dx13,fscal,fix1);
439 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
440 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
442 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
443 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
444 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 if (gmx_mm_any_lt(rsq21,rcutoff2))
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
457 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
459 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velec = _mm_and_pd(velec,cutoff_mask);
463 velecsum = _mm_add_pd(velecsum,velec);
467 fscal = _mm_and_pd(fscal,cutoff_mask);
469 /* Update vectorial force */
470 fix2 = _mm_macc_pd(dx21,fscal,fix2);
471 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
472 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
474 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
475 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
476 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 if (gmx_mm_any_lt(rsq22,rcutoff2))
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
489 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
491 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velec = _mm_and_pd(velec,cutoff_mask);
495 velecsum = _mm_add_pd(velecsum,velec);
499 fscal = _mm_and_pd(fscal,cutoff_mask);
501 /* Update vectorial force */
502 fix2 = _mm_macc_pd(dx22,fscal,fix2);
503 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
504 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
506 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
507 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
508 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm_any_lt(rsq23,rcutoff2))
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
521 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
523 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm_and_pd(velec,cutoff_mask);
527 velecsum = _mm_add_pd(velecsum,velec);
531 fscal = _mm_and_pd(fscal,cutoff_mask);
533 /* Update vectorial force */
534 fix2 = _mm_macc_pd(dx23,fscal,fix2);
535 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
536 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
538 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
539 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
540 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 if (gmx_mm_any_lt(rsq31,rcutoff2))
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
553 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
555 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_pd(velec,cutoff_mask);
559 velecsum = _mm_add_pd(velecsum,velec);
563 fscal = _mm_and_pd(fscal,cutoff_mask);
565 /* Update vectorial force */
566 fix3 = _mm_macc_pd(dx31,fscal,fix3);
567 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
568 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
570 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
571 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
572 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 if (gmx_mm_any_lt(rsq32,rcutoff2))
583 /* REACTION-FIELD ELECTROSTATICS */
584 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
585 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
587 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velec = _mm_and_pd(velec,cutoff_mask);
591 velecsum = _mm_add_pd(velecsum,velec);
595 fscal = _mm_and_pd(fscal,cutoff_mask);
597 /* Update vectorial force */
598 fix3 = _mm_macc_pd(dx32,fscal,fix3);
599 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
600 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
602 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
603 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
604 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 if (gmx_mm_any_lt(rsq33,rcutoff2))
615 /* REACTION-FIELD ELECTROSTATICS */
616 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
617 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
619 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_and_pd(velec,cutoff_mask);
623 velecsum = _mm_add_pd(velecsum,velec);
627 fscal = _mm_and_pd(fscal,cutoff_mask);
629 /* Update vectorial force */
630 fix3 = _mm_macc_pd(dx33,fscal,fix3);
631 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
632 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
634 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
635 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
636 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
640 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
642 /* Inner loop uses 416 flops */
649 j_coord_offsetA = DIM*jnrA;
651 /* load j atom coordinates */
652 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
653 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
654 &jy2,&jz2,&jx3,&jy3,&jz3);
656 /* Calculate displacement vector */
657 dx00 = _mm_sub_pd(ix0,jx0);
658 dy00 = _mm_sub_pd(iy0,jy0);
659 dz00 = _mm_sub_pd(iz0,jz0);
660 dx11 = _mm_sub_pd(ix1,jx1);
661 dy11 = _mm_sub_pd(iy1,jy1);
662 dz11 = _mm_sub_pd(iz1,jz1);
663 dx12 = _mm_sub_pd(ix1,jx2);
664 dy12 = _mm_sub_pd(iy1,jy2);
665 dz12 = _mm_sub_pd(iz1,jz2);
666 dx13 = _mm_sub_pd(ix1,jx3);
667 dy13 = _mm_sub_pd(iy1,jy3);
668 dz13 = _mm_sub_pd(iz1,jz3);
669 dx21 = _mm_sub_pd(ix2,jx1);
670 dy21 = _mm_sub_pd(iy2,jy1);
671 dz21 = _mm_sub_pd(iz2,jz1);
672 dx22 = _mm_sub_pd(ix2,jx2);
673 dy22 = _mm_sub_pd(iy2,jy2);
674 dz22 = _mm_sub_pd(iz2,jz2);
675 dx23 = _mm_sub_pd(ix2,jx3);
676 dy23 = _mm_sub_pd(iy2,jy3);
677 dz23 = _mm_sub_pd(iz2,jz3);
678 dx31 = _mm_sub_pd(ix3,jx1);
679 dy31 = _mm_sub_pd(iy3,jy1);
680 dz31 = _mm_sub_pd(iz3,jz1);
681 dx32 = _mm_sub_pd(ix3,jx2);
682 dy32 = _mm_sub_pd(iy3,jy2);
683 dz32 = _mm_sub_pd(iz3,jz2);
684 dx33 = _mm_sub_pd(ix3,jx3);
685 dy33 = _mm_sub_pd(iy3,jy3);
686 dz33 = _mm_sub_pd(iz3,jz3);
688 /* Calculate squared distance and things based on it */
689 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
690 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
691 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
692 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
693 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
694 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
695 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
696 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
697 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
698 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
700 rinv00 = gmx_mm_invsqrt_pd(rsq00);
701 rinv11 = gmx_mm_invsqrt_pd(rsq11);
702 rinv12 = gmx_mm_invsqrt_pd(rsq12);
703 rinv13 = gmx_mm_invsqrt_pd(rsq13);
704 rinv21 = gmx_mm_invsqrt_pd(rsq21);
705 rinv22 = gmx_mm_invsqrt_pd(rsq22);
706 rinv23 = gmx_mm_invsqrt_pd(rsq23);
707 rinv31 = gmx_mm_invsqrt_pd(rsq31);
708 rinv32 = gmx_mm_invsqrt_pd(rsq32);
709 rinv33 = gmx_mm_invsqrt_pd(rsq33);
711 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
712 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
713 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
714 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
715 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
716 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
717 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
718 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
719 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
720 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
722 fjx0 = _mm_setzero_pd();
723 fjy0 = _mm_setzero_pd();
724 fjz0 = _mm_setzero_pd();
725 fjx1 = _mm_setzero_pd();
726 fjy1 = _mm_setzero_pd();
727 fjz1 = _mm_setzero_pd();
728 fjx2 = _mm_setzero_pd();
729 fjy2 = _mm_setzero_pd();
730 fjz2 = _mm_setzero_pd();
731 fjx3 = _mm_setzero_pd();
732 fjy3 = _mm_setzero_pd();
733 fjz3 = _mm_setzero_pd();
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 if (gmx_mm_any_lt(rsq00,rcutoff2))
742 r00 = _mm_mul_pd(rsq00,rinv00);
744 /* LENNARD-JONES DISPERSION/REPULSION */
746 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
747 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
748 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
749 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
750 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
752 d = _mm_sub_pd(r00,rswitch);
753 d = _mm_max_pd(d,_mm_setzero_pd());
754 d2 = _mm_mul_pd(d,d);
755 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
757 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
759 /* Evaluate switch function */
760 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
761 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
762 vvdw = _mm_mul_pd(vvdw,sw);
763 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 vvdw = _mm_and_pd(vvdw,cutoff_mask);
767 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
768 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
772 fscal = _mm_and_pd(fscal,cutoff_mask);
774 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
776 /* Update vectorial force */
777 fix0 = _mm_macc_pd(dx00,fscal,fix0);
778 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
779 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
781 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
782 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
783 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 if (gmx_mm_any_lt(rsq11,rcutoff2))
794 /* REACTION-FIELD ELECTROSTATICS */
795 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
796 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
798 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm_and_pd(velec,cutoff_mask);
802 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
803 velecsum = _mm_add_pd(velecsum,velec);
807 fscal = _mm_and_pd(fscal,cutoff_mask);
809 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
811 /* Update vectorial force */
812 fix1 = _mm_macc_pd(dx11,fscal,fix1);
813 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
814 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
816 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
817 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
818 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 if (gmx_mm_any_lt(rsq12,rcutoff2))
829 /* REACTION-FIELD ELECTROSTATICS */
830 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
831 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
833 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
835 /* Update potential sum for this i atom from the interaction with this j atom. */
836 velec = _mm_and_pd(velec,cutoff_mask);
837 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
838 velecsum = _mm_add_pd(velecsum,velec);
842 fscal = _mm_and_pd(fscal,cutoff_mask);
844 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
846 /* Update vectorial force */
847 fix1 = _mm_macc_pd(dx12,fscal,fix1);
848 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
849 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
851 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
852 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
853 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 if (gmx_mm_any_lt(rsq13,rcutoff2))
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
866 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
868 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
870 /* Update potential sum for this i atom from the interaction with this j atom. */
871 velec = _mm_and_pd(velec,cutoff_mask);
872 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
873 velecsum = _mm_add_pd(velecsum,velec);
877 fscal = _mm_and_pd(fscal,cutoff_mask);
879 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
881 /* Update vectorial force */
882 fix1 = _mm_macc_pd(dx13,fscal,fix1);
883 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
884 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
886 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
887 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
888 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 if (gmx_mm_any_lt(rsq21,rcutoff2))
899 /* REACTION-FIELD ELECTROSTATICS */
900 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
901 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
903 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm_and_pd(velec,cutoff_mask);
907 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
908 velecsum = _mm_add_pd(velecsum,velec);
912 fscal = _mm_and_pd(fscal,cutoff_mask);
914 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
916 /* Update vectorial force */
917 fix2 = _mm_macc_pd(dx21,fscal,fix2);
918 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
919 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
921 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
922 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
923 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq22,rcutoff2))
934 /* REACTION-FIELD ELECTROSTATICS */
935 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
936 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
938 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
940 /* Update potential sum for this i atom from the interaction with this j atom. */
941 velec = _mm_and_pd(velec,cutoff_mask);
942 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
943 velecsum = _mm_add_pd(velecsum,velec);
947 fscal = _mm_and_pd(fscal,cutoff_mask);
949 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
951 /* Update vectorial force */
952 fix2 = _mm_macc_pd(dx22,fscal,fix2);
953 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
954 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
956 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
957 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
958 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq23,rcutoff2))
969 /* REACTION-FIELD ELECTROSTATICS */
970 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
971 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
973 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm_and_pd(velec,cutoff_mask);
977 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
978 velecsum = _mm_add_pd(velecsum,velec);
982 fscal = _mm_and_pd(fscal,cutoff_mask);
984 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
986 /* Update vectorial force */
987 fix2 = _mm_macc_pd(dx23,fscal,fix2);
988 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
989 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
991 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
992 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
993 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 if (gmx_mm_any_lt(rsq31,rcutoff2))
1004 /* REACTION-FIELD ELECTROSTATICS */
1005 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
1006 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1008 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm_and_pd(velec,cutoff_mask);
1012 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1013 velecsum = _mm_add_pd(velecsum,velec);
1017 fscal = _mm_and_pd(fscal,cutoff_mask);
1019 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1021 /* Update vectorial force */
1022 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1023 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1024 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1026 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1027 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1028 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 if (gmx_mm_any_lt(rsq32,rcutoff2))
1039 /* REACTION-FIELD ELECTROSTATICS */
1040 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1041 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1043 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1045 /* Update potential sum for this i atom from the interaction with this j atom. */
1046 velec = _mm_and_pd(velec,cutoff_mask);
1047 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1048 velecsum = _mm_add_pd(velecsum,velec);
1052 fscal = _mm_and_pd(fscal,cutoff_mask);
1054 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1056 /* Update vectorial force */
1057 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1058 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1059 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1061 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1062 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1063 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 if (gmx_mm_any_lt(rsq33,rcutoff2))
1074 /* REACTION-FIELD ELECTROSTATICS */
1075 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1076 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1078 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1080 /* Update potential sum for this i atom from the interaction with this j atom. */
1081 velec = _mm_and_pd(velec,cutoff_mask);
1082 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1083 velecsum = _mm_add_pd(velecsum,velec);
1087 fscal = _mm_and_pd(fscal,cutoff_mask);
1089 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1091 /* Update vectorial force */
1092 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1093 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1094 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1096 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1097 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1098 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1102 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1104 /* Inner loop uses 416 flops */
1107 /* End of innermost loop */
1109 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1110 f+i_coord_offset,fshift+i_shift_offset);
1113 /* Update potential energies */
1114 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1115 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1117 /* Increment number of inner iterations */
1118 inneriter += j_index_end - j_index_start;
1120 /* Outer loop uses 26 flops */
1123 /* Increment number of outer iterations */
1126 /* Update outer/inner flops */
1128 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*416);
1131 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1132 * Electrostatics interaction: ReactionField
1133 * VdW interaction: LennardJones
1134 * Geometry: Water4-Water4
1135 * Calculate force/pot: Force
1138 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_avx_128_fma_double
1139 (t_nblist * gmx_restrict nlist,
1140 rvec * gmx_restrict xx,
1141 rvec * gmx_restrict ff,
1142 t_forcerec * gmx_restrict fr,
1143 t_mdatoms * gmx_restrict mdatoms,
1144 nb_kernel_data_t * gmx_restrict kernel_data,
1145 t_nrnb * gmx_restrict nrnb)
1147 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1148 * just 0 for non-waters.
1149 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1150 * jnr indices corresponding to data put in the four positions in the SIMD register.
1152 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1153 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1155 int j_coord_offsetA,j_coord_offsetB;
1156 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1157 real rcutoff_scalar;
1158 real *shiftvec,*fshift,*x,*f;
1159 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1161 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1163 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1165 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1167 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1168 int vdwjidx0A,vdwjidx0B;
1169 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1170 int vdwjidx1A,vdwjidx1B;
1171 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1172 int vdwjidx2A,vdwjidx2B;
1173 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1174 int vdwjidx3A,vdwjidx3B;
1175 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1176 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1177 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1178 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1179 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1180 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1181 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1182 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1183 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1184 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1185 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1186 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1189 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1192 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1193 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1194 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1195 real rswitch_scalar,d_scalar;
1196 __m128d dummy_mask,cutoff_mask;
1197 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1198 __m128d one = _mm_set1_pd(1.0);
1199 __m128d two = _mm_set1_pd(2.0);
1205 jindex = nlist->jindex;
1207 shiftidx = nlist->shift;
1209 shiftvec = fr->shift_vec[0];
1210 fshift = fr->fshift[0];
1211 facel = _mm_set1_pd(fr->epsfac);
1212 charge = mdatoms->chargeA;
1213 krf = _mm_set1_pd(fr->ic->k_rf);
1214 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1215 crf = _mm_set1_pd(fr->ic->c_rf);
1216 nvdwtype = fr->ntype;
1217 vdwparam = fr->nbfp;
1218 vdwtype = mdatoms->typeA;
1220 /* Setup water-specific parameters */
1221 inr = nlist->iinr[0];
1222 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1223 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1224 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1225 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1227 jq1 = _mm_set1_pd(charge[inr+1]);
1228 jq2 = _mm_set1_pd(charge[inr+2]);
1229 jq3 = _mm_set1_pd(charge[inr+3]);
1230 vdwjidx0A = 2*vdwtype[inr+0];
1231 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1232 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1233 qq11 = _mm_mul_pd(iq1,jq1);
1234 qq12 = _mm_mul_pd(iq1,jq2);
1235 qq13 = _mm_mul_pd(iq1,jq3);
1236 qq21 = _mm_mul_pd(iq2,jq1);
1237 qq22 = _mm_mul_pd(iq2,jq2);
1238 qq23 = _mm_mul_pd(iq2,jq3);
1239 qq31 = _mm_mul_pd(iq3,jq1);
1240 qq32 = _mm_mul_pd(iq3,jq2);
1241 qq33 = _mm_mul_pd(iq3,jq3);
1243 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1244 rcutoff_scalar = fr->rcoulomb;
1245 rcutoff = _mm_set1_pd(rcutoff_scalar);
1246 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1248 rswitch_scalar = fr->rvdw_switch;
1249 rswitch = _mm_set1_pd(rswitch_scalar);
1250 /* Setup switch parameters */
1251 d_scalar = rcutoff_scalar-rswitch_scalar;
1252 d = _mm_set1_pd(d_scalar);
1253 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1254 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1255 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1256 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1257 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1258 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1260 /* Avoid stupid compiler warnings */
1262 j_coord_offsetA = 0;
1263 j_coord_offsetB = 0;
1268 /* Start outer loop over neighborlists */
1269 for(iidx=0; iidx<nri; iidx++)
1271 /* Load shift vector for this list */
1272 i_shift_offset = DIM*shiftidx[iidx];
1274 /* Load limits for loop over neighbors */
1275 j_index_start = jindex[iidx];
1276 j_index_end = jindex[iidx+1];
1278 /* Get outer coordinate index */
1280 i_coord_offset = DIM*inr;
1282 /* Load i particle coords and add shift vector */
1283 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1284 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1286 fix0 = _mm_setzero_pd();
1287 fiy0 = _mm_setzero_pd();
1288 fiz0 = _mm_setzero_pd();
1289 fix1 = _mm_setzero_pd();
1290 fiy1 = _mm_setzero_pd();
1291 fiz1 = _mm_setzero_pd();
1292 fix2 = _mm_setzero_pd();
1293 fiy2 = _mm_setzero_pd();
1294 fiz2 = _mm_setzero_pd();
1295 fix3 = _mm_setzero_pd();
1296 fiy3 = _mm_setzero_pd();
1297 fiz3 = _mm_setzero_pd();
1299 /* Start inner kernel loop */
1300 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1303 /* Get j neighbor index, and coordinate index */
1305 jnrB = jjnr[jidx+1];
1306 j_coord_offsetA = DIM*jnrA;
1307 j_coord_offsetB = DIM*jnrB;
1309 /* load j atom coordinates */
1310 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1311 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1312 &jy2,&jz2,&jx3,&jy3,&jz3);
1314 /* Calculate displacement vector */
1315 dx00 = _mm_sub_pd(ix0,jx0);
1316 dy00 = _mm_sub_pd(iy0,jy0);
1317 dz00 = _mm_sub_pd(iz0,jz0);
1318 dx11 = _mm_sub_pd(ix1,jx1);
1319 dy11 = _mm_sub_pd(iy1,jy1);
1320 dz11 = _mm_sub_pd(iz1,jz1);
1321 dx12 = _mm_sub_pd(ix1,jx2);
1322 dy12 = _mm_sub_pd(iy1,jy2);
1323 dz12 = _mm_sub_pd(iz1,jz2);
1324 dx13 = _mm_sub_pd(ix1,jx3);
1325 dy13 = _mm_sub_pd(iy1,jy3);
1326 dz13 = _mm_sub_pd(iz1,jz3);
1327 dx21 = _mm_sub_pd(ix2,jx1);
1328 dy21 = _mm_sub_pd(iy2,jy1);
1329 dz21 = _mm_sub_pd(iz2,jz1);
1330 dx22 = _mm_sub_pd(ix2,jx2);
1331 dy22 = _mm_sub_pd(iy2,jy2);
1332 dz22 = _mm_sub_pd(iz2,jz2);
1333 dx23 = _mm_sub_pd(ix2,jx3);
1334 dy23 = _mm_sub_pd(iy2,jy3);
1335 dz23 = _mm_sub_pd(iz2,jz3);
1336 dx31 = _mm_sub_pd(ix3,jx1);
1337 dy31 = _mm_sub_pd(iy3,jy1);
1338 dz31 = _mm_sub_pd(iz3,jz1);
1339 dx32 = _mm_sub_pd(ix3,jx2);
1340 dy32 = _mm_sub_pd(iy3,jy2);
1341 dz32 = _mm_sub_pd(iz3,jz2);
1342 dx33 = _mm_sub_pd(ix3,jx3);
1343 dy33 = _mm_sub_pd(iy3,jy3);
1344 dz33 = _mm_sub_pd(iz3,jz3);
1346 /* Calculate squared distance and things based on it */
1347 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1348 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1349 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1350 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1351 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1352 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1353 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1354 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1355 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1356 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1358 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1359 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1360 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1361 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1362 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1363 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1364 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1365 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1366 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1367 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1369 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1370 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1371 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1372 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1373 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1374 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1375 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1376 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1377 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1378 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1380 fjx0 = _mm_setzero_pd();
1381 fjy0 = _mm_setzero_pd();
1382 fjz0 = _mm_setzero_pd();
1383 fjx1 = _mm_setzero_pd();
1384 fjy1 = _mm_setzero_pd();
1385 fjz1 = _mm_setzero_pd();
1386 fjx2 = _mm_setzero_pd();
1387 fjy2 = _mm_setzero_pd();
1388 fjz2 = _mm_setzero_pd();
1389 fjx3 = _mm_setzero_pd();
1390 fjy3 = _mm_setzero_pd();
1391 fjz3 = _mm_setzero_pd();
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 if (gmx_mm_any_lt(rsq00,rcutoff2))
1400 r00 = _mm_mul_pd(rsq00,rinv00);
1402 /* LENNARD-JONES DISPERSION/REPULSION */
1404 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1405 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1406 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1407 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1408 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1410 d = _mm_sub_pd(r00,rswitch);
1411 d = _mm_max_pd(d,_mm_setzero_pd());
1412 d2 = _mm_mul_pd(d,d);
1413 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1415 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1417 /* Evaluate switch function */
1418 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1419 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1420 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1424 fscal = _mm_and_pd(fscal,cutoff_mask);
1426 /* Update vectorial force */
1427 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1428 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1429 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1431 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1432 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1433 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 if (gmx_mm_any_lt(rsq11,rcutoff2))
1444 /* REACTION-FIELD ELECTROSTATICS */
1445 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1447 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1451 fscal = _mm_and_pd(fscal,cutoff_mask);
1453 /* Update vectorial force */
1454 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1455 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1456 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1458 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1459 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1460 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 if (gmx_mm_any_lt(rsq12,rcutoff2))
1471 /* REACTION-FIELD ELECTROSTATICS */
1472 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1474 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1478 fscal = _mm_and_pd(fscal,cutoff_mask);
1480 /* Update vectorial force */
1481 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1482 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1483 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1485 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1486 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1487 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1495 if (gmx_mm_any_lt(rsq13,rcutoff2))
1498 /* REACTION-FIELD ELECTROSTATICS */
1499 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1501 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1505 fscal = _mm_and_pd(fscal,cutoff_mask);
1507 /* Update vectorial force */
1508 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1509 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1510 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1512 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1513 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1514 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1518 /**************************
1519 * CALCULATE INTERACTIONS *
1520 **************************/
1522 if (gmx_mm_any_lt(rsq21,rcutoff2))
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1528 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1532 fscal = _mm_and_pd(fscal,cutoff_mask);
1534 /* Update vectorial force */
1535 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1536 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1537 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1539 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1540 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1541 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 if (gmx_mm_any_lt(rsq22,rcutoff2))
1552 /* REACTION-FIELD ELECTROSTATICS */
1553 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1555 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1559 fscal = _mm_and_pd(fscal,cutoff_mask);
1561 /* Update vectorial force */
1562 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1563 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1564 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1566 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1567 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1568 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1572 /**************************
1573 * CALCULATE INTERACTIONS *
1574 **************************/
1576 if (gmx_mm_any_lt(rsq23,rcutoff2))
1579 /* REACTION-FIELD ELECTROSTATICS */
1580 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1582 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1586 fscal = _mm_and_pd(fscal,cutoff_mask);
1588 /* Update vectorial force */
1589 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1590 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1591 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1593 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1594 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1595 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 if (gmx_mm_any_lt(rsq31,rcutoff2))
1606 /* REACTION-FIELD ELECTROSTATICS */
1607 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1609 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1613 fscal = _mm_and_pd(fscal,cutoff_mask);
1615 /* Update vectorial force */
1616 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1617 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1618 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1620 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1621 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1622 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 if (gmx_mm_any_lt(rsq32,rcutoff2))
1633 /* REACTION-FIELD ELECTROSTATICS */
1634 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1636 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1640 fscal = _mm_and_pd(fscal,cutoff_mask);
1642 /* Update vectorial force */
1643 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1644 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1645 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1647 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1648 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1649 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 if (gmx_mm_any_lt(rsq33,rcutoff2))
1660 /* REACTION-FIELD ELECTROSTATICS */
1661 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1663 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1667 fscal = _mm_and_pd(fscal,cutoff_mask);
1669 /* Update vectorial force */
1670 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1671 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1672 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1674 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1675 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1676 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1680 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1682 /* Inner loop uses 359 flops */
1685 if(jidx<j_index_end)
1689 j_coord_offsetA = DIM*jnrA;
1691 /* load j atom coordinates */
1692 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1693 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1694 &jy2,&jz2,&jx3,&jy3,&jz3);
1696 /* Calculate displacement vector */
1697 dx00 = _mm_sub_pd(ix0,jx0);
1698 dy00 = _mm_sub_pd(iy0,jy0);
1699 dz00 = _mm_sub_pd(iz0,jz0);
1700 dx11 = _mm_sub_pd(ix1,jx1);
1701 dy11 = _mm_sub_pd(iy1,jy1);
1702 dz11 = _mm_sub_pd(iz1,jz1);
1703 dx12 = _mm_sub_pd(ix1,jx2);
1704 dy12 = _mm_sub_pd(iy1,jy2);
1705 dz12 = _mm_sub_pd(iz1,jz2);
1706 dx13 = _mm_sub_pd(ix1,jx3);
1707 dy13 = _mm_sub_pd(iy1,jy3);
1708 dz13 = _mm_sub_pd(iz1,jz3);
1709 dx21 = _mm_sub_pd(ix2,jx1);
1710 dy21 = _mm_sub_pd(iy2,jy1);
1711 dz21 = _mm_sub_pd(iz2,jz1);
1712 dx22 = _mm_sub_pd(ix2,jx2);
1713 dy22 = _mm_sub_pd(iy2,jy2);
1714 dz22 = _mm_sub_pd(iz2,jz2);
1715 dx23 = _mm_sub_pd(ix2,jx3);
1716 dy23 = _mm_sub_pd(iy2,jy3);
1717 dz23 = _mm_sub_pd(iz2,jz3);
1718 dx31 = _mm_sub_pd(ix3,jx1);
1719 dy31 = _mm_sub_pd(iy3,jy1);
1720 dz31 = _mm_sub_pd(iz3,jz1);
1721 dx32 = _mm_sub_pd(ix3,jx2);
1722 dy32 = _mm_sub_pd(iy3,jy2);
1723 dz32 = _mm_sub_pd(iz3,jz2);
1724 dx33 = _mm_sub_pd(ix3,jx3);
1725 dy33 = _mm_sub_pd(iy3,jy3);
1726 dz33 = _mm_sub_pd(iz3,jz3);
1728 /* Calculate squared distance and things based on it */
1729 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1730 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1731 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1732 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1733 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1734 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1735 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1736 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1737 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1738 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1740 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1741 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1742 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1743 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1744 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1745 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1746 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1747 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1748 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1749 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1751 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1752 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1753 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1754 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1755 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1756 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1757 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1758 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1759 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1760 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1762 fjx0 = _mm_setzero_pd();
1763 fjy0 = _mm_setzero_pd();
1764 fjz0 = _mm_setzero_pd();
1765 fjx1 = _mm_setzero_pd();
1766 fjy1 = _mm_setzero_pd();
1767 fjz1 = _mm_setzero_pd();
1768 fjx2 = _mm_setzero_pd();
1769 fjy2 = _mm_setzero_pd();
1770 fjz2 = _mm_setzero_pd();
1771 fjx3 = _mm_setzero_pd();
1772 fjy3 = _mm_setzero_pd();
1773 fjz3 = _mm_setzero_pd();
1775 /**************************
1776 * CALCULATE INTERACTIONS *
1777 **************************/
1779 if (gmx_mm_any_lt(rsq00,rcutoff2))
1782 r00 = _mm_mul_pd(rsq00,rinv00);
1784 /* LENNARD-JONES DISPERSION/REPULSION */
1786 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1787 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1788 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1789 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
1790 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1792 d = _mm_sub_pd(r00,rswitch);
1793 d = _mm_max_pd(d,_mm_setzero_pd());
1794 d2 = _mm_mul_pd(d,d);
1795 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
1797 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
1799 /* Evaluate switch function */
1800 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1801 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1802 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1806 fscal = _mm_and_pd(fscal,cutoff_mask);
1808 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1810 /* Update vectorial force */
1811 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1812 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1813 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1815 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1816 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1817 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1821 /**************************
1822 * CALCULATE INTERACTIONS *
1823 **************************/
1825 if (gmx_mm_any_lt(rsq11,rcutoff2))
1828 /* REACTION-FIELD ELECTROSTATICS */
1829 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1831 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1835 fscal = _mm_and_pd(fscal,cutoff_mask);
1837 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1839 /* Update vectorial force */
1840 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1841 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1842 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1844 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1845 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1846 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1850 /**************************
1851 * CALCULATE INTERACTIONS *
1852 **************************/
1854 if (gmx_mm_any_lt(rsq12,rcutoff2))
1857 /* REACTION-FIELD ELECTROSTATICS */
1858 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1860 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1864 fscal = _mm_and_pd(fscal,cutoff_mask);
1866 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1868 /* Update vectorial force */
1869 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1870 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1871 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1873 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1874 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1875 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 if (gmx_mm_any_lt(rsq13,rcutoff2))
1886 /* REACTION-FIELD ELECTROSTATICS */
1887 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1889 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1893 fscal = _mm_and_pd(fscal,cutoff_mask);
1895 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1897 /* Update vectorial force */
1898 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1899 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1900 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1902 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1903 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1904 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1908 /**************************
1909 * CALCULATE INTERACTIONS *
1910 **************************/
1912 if (gmx_mm_any_lt(rsq21,rcutoff2))
1915 /* REACTION-FIELD ELECTROSTATICS */
1916 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1918 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1922 fscal = _mm_and_pd(fscal,cutoff_mask);
1924 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1926 /* Update vectorial force */
1927 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1928 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1929 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1931 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1932 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1933 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1937 /**************************
1938 * CALCULATE INTERACTIONS *
1939 **************************/
1941 if (gmx_mm_any_lt(rsq22,rcutoff2))
1944 /* REACTION-FIELD ELECTROSTATICS */
1945 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1947 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1951 fscal = _mm_and_pd(fscal,cutoff_mask);
1953 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1955 /* Update vectorial force */
1956 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1957 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1958 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1960 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1961 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1962 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1966 /**************************
1967 * CALCULATE INTERACTIONS *
1968 **************************/
1970 if (gmx_mm_any_lt(rsq23,rcutoff2))
1973 /* REACTION-FIELD ELECTROSTATICS */
1974 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1976 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1980 fscal = _mm_and_pd(fscal,cutoff_mask);
1982 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1984 /* Update vectorial force */
1985 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1986 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1987 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1989 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1990 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1991 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1995 /**************************
1996 * CALCULATE INTERACTIONS *
1997 **************************/
1999 if (gmx_mm_any_lt(rsq31,rcutoff2))
2002 /* REACTION-FIELD ELECTROSTATICS */
2003 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
2005 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2009 fscal = _mm_and_pd(fscal,cutoff_mask);
2011 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2013 /* Update vectorial force */
2014 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2015 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2016 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2018 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2019 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2020 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2024 /**************************
2025 * CALCULATE INTERACTIONS *
2026 **************************/
2028 if (gmx_mm_any_lt(rsq32,rcutoff2))
2031 /* REACTION-FIELD ELECTROSTATICS */
2032 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
2034 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2038 fscal = _mm_and_pd(fscal,cutoff_mask);
2040 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2042 /* Update vectorial force */
2043 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2044 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2045 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2047 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2048 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2049 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2053 /**************************
2054 * CALCULATE INTERACTIONS *
2055 **************************/
2057 if (gmx_mm_any_lt(rsq33,rcutoff2))
2060 /* REACTION-FIELD ELECTROSTATICS */
2061 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
2063 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2067 fscal = _mm_and_pd(fscal,cutoff_mask);
2069 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2071 /* Update vectorial force */
2072 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2073 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2074 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2076 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2077 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2078 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2082 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2084 /* Inner loop uses 359 flops */
2087 /* End of innermost loop */
2089 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2090 f+i_coord_offset,fshift+i_shift_offset);
2092 /* Increment number of inner iterations */
2093 inneriter += j_index_end - j_index_start;
2095 /* Outer loop uses 24 flops */
2098 /* Increment number of outer iterations */
2101 /* Update outer/inner flops */
2103 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*359);