2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
96 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
97 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
106 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
109 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
110 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
111 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
112 real rswitch_scalar,d_scalar;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 krf = _mm_set1_pd(fr->ic->k_rf);
131 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
132 crf = _mm_set1_pd(fr->ic->c_rf);
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
140 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
141 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 jq0 = _mm_set1_pd(charge[inr+0]);
145 jq1 = _mm_set1_pd(charge[inr+1]);
146 jq2 = _mm_set1_pd(charge[inr+2]);
147 vdwjidx0A = 2*vdwtype[inr+0];
148 qq00 = _mm_mul_pd(iq0,jq0);
149 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
150 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
151 qq01 = _mm_mul_pd(iq0,jq1);
152 qq02 = _mm_mul_pd(iq0,jq2);
153 qq10 = _mm_mul_pd(iq1,jq0);
154 qq11 = _mm_mul_pd(iq1,jq1);
155 qq12 = _mm_mul_pd(iq1,jq2);
156 qq20 = _mm_mul_pd(iq2,jq0);
157 qq21 = _mm_mul_pd(iq2,jq1);
158 qq22 = _mm_mul_pd(iq2,jq2);
160 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
161 rcutoff_scalar = fr->rcoulomb;
162 rcutoff = _mm_set1_pd(rcutoff_scalar);
163 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
165 rswitch_scalar = fr->rvdw_switch;
166 rswitch = _mm_set1_pd(rswitch_scalar);
167 /* Setup switch parameters */
168 d_scalar = rcutoff_scalar-rswitch_scalar;
169 d = _mm_set1_pd(d_scalar);
170 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
171 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
172 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
173 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
174 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
175 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
177 /* Avoid stupid compiler warnings */
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
203 fix0 = _mm_setzero_pd();
204 fiy0 = _mm_setzero_pd();
205 fiz0 = _mm_setzero_pd();
206 fix1 = _mm_setzero_pd();
207 fiy1 = _mm_setzero_pd();
208 fiz1 = _mm_setzero_pd();
209 fix2 = _mm_setzero_pd();
210 fiy2 = _mm_setzero_pd();
211 fiz2 = _mm_setzero_pd();
213 /* Reset potential sums */
214 velecsum = _mm_setzero_pd();
215 vvdwsum = _mm_setzero_pd();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
221 /* Get j neighbor index, and coordinate index */
224 j_coord_offsetA = DIM*jnrA;
225 j_coord_offsetB = DIM*jnrB;
227 /* load j atom coordinates */
228 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm_sub_pd(ix0,jx0);
233 dy00 = _mm_sub_pd(iy0,jy0);
234 dz00 = _mm_sub_pd(iz0,jz0);
235 dx01 = _mm_sub_pd(ix0,jx1);
236 dy01 = _mm_sub_pd(iy0,jy1);
237 dz01 = _mm_sub_pd(iz0,jz1);
238 dx02 = _mm_sub_pd(ix0,jx2);
239 dy02 = _mm_sub_pd(iy0,jy2);
240 dz02 = _mm_sub_pd(iz0,jz2);
241 dx10 = _mm_sub_pd(ix1,jx0);
242 dy10 = _mm_sub_pd(iy1,jy0);
243 dz10 = _mm_sub_pd(iz1,jz0);
244 dx11 = _mm_sub_pd(ix1,jx1);
245 dy11 = _mm_sub_pd(iy1,jy1);
246 dz11 = _mm_sub_pd(iz1,jz1);
247 dx12 = _mm_sub_pd(ix1,jx2);
248 dy12 = _mm_sub_pd(iy1,jy2);
249 dz12 = _mm_sub_pd(iz1,jz2);
250 dx20 = _mm_sub_pd(ix2,jx0);
251 dy20 = _mm_sub_pd(iy2,jy0);
252 dz20 = _mm_sub_pd(iz2,jz0);
253 dx21 = _mm_sub_pd(ix2,jx1);
254 dy21 = _mm_sub_pd(iy2,jy1);
255 dz21 = _mm_sub_pd(iz2,jz1);
256 dx22 = _mm_sub_pd(ix2,jx2);
257 dy22 = _mm_sub_pd(iy2,jy2);
258 dz22 = _mm_sub_pd(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
262 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
263 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
264 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
265 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
266 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
267 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
268 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
269 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
271 rinv00 = gmx_mm_invsqrt_pd(rsq00);
272 rinv01 = gmx_mm_invsqrt_pd(rsq01);
273 rinv02 = gmx_mm_invsqrt_pd(rsq02);
274 rinv10 = gmx_mm_invsqrt_pd(rsq10);
275 rinv11 = gmx_mm_invsqrt_pd(rsq11);
276 rinv12 = gmx_mm_invsqrt_pd(rsq12);
277 rinv20 = gmx_mm_invsqrt_pd(rsq20);
278 rinv21 = gmx_mm_invsqrt_pd(rsq21);
279 rinv22 = gmx_mm_invsqrt_pd(rsq22);
281 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
282 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
283 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
284 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
285 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
286 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
287 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
288 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
289 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
291 fjx0 = _mm_setzero_pd();
292 fjy0 = _mm_setzero_pd();
293 fjz0 = _mm_setzero_pd();
294 fjx1 = _mm_setzero_pd();
295 fjy1 = _mm_setzero_pd();
296 fjz1 = _mm_setzero_pd();
297 fjx2 = _mm_setzero_pd();
298 fjy2 = _mm_setzero_pd();
299 fjz2 = _mm_setzero_pd();
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 if (gmx_mm_any_lt(rsq00,rcutoff2))
308 r00 = _mm_mul_pd(rsq00,rinv00);
310 /* REACTION-FIELD ELECTROSTATICS */
311 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
312 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
314 /* LENNARD-JONES DISPERSION/REPULSION */
316 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
317 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
318 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
319 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
320 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
322 d = _mm_sub_pd(r00,rswitch);
323 d = _mm_max_pd(d,_mm_setzero_pd());
324 d2 = _mm_mul_pd(d,d);
325 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
327 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
329 /* Evaluate switch function */
330 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
331 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
332 vvdw = _mm_mul_pd(vvdw,sw);
333 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec = _mm_and_pd(velec,cutoff_mask);
337 velecsum = _mm_add_pd(velecsum,velec);
338 vvdw = _mm_and_pd(vvdw,cutoff_mask);
339 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
341 fscal = _mm_add_pd(felec,fvdw);
343 fscal = _mm_and_pd(fscal,cutoff_mask);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_pd(fscal,dx00);
347 ty = _mm_mul_pd(fscal,dy00);
348 tz = _mm_mul_pd(fscal,dz00);
350 /* Update vectorial force */
351 fix0 = _mm_add_pd(fix0,tx);
352 fiy0 = _mm_add_pd(fiy0,ty);
353 fiz0 = _mm_add_pd(fiz0,tz);
355 fjx0 = _mm_add_pd(fjx0,tx);
356 fjy0 = _mm_add_pd(fjy0,ty);
357 fjz0 = _mm_add_pd(fjz0,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 if (gmx_mm_any_lt(rsq01,rcutoff2))
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
370 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
372 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velec = _mm_and_pd(velec,cutoff_mask);
376 velecsum = _mm_add_pd(velecsum,velec);
380 fscal = _mm_and_pd(fscal,cutoff_mask);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_pd(fscal,dx01);
384 ty = _mm_mul_pd(fscal,dy01);
385 tz = _mm_mul_pd(fscal,dz01);
387 /* Update vectorial force */
388 fix0 = _mm_add_pd(fix0,tx);
389 fiy0 = _mm_add_pd(fiy0,ty);
390 fiz0 = _mm_add_pd(fiz0,tz);
392 fjx1 = _mm_add_pd(fjx1,tx);
393 fjy1 = _mm_add_pd(fjy1,ty);
394 fjz1 = _mm_add_pd(fjz1,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 if (gmx_mm_any_lt(rsq02,rcutoff2))
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
407 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
409 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm_and_pd(velec,cutoff_mask);
413 velecsum = _mm_add_pd(velecsum,velec);
417 fscal = _mm_and_pd(fscal,cutoff_mask);
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_pd(fscal,dx02);
421 ty = _mm_mul_pd(fscal,dy02);
422 tz = _mm_mul_pd(fscal,dz02);
424 /* Update vectorial force */
425 fix0 = _mm_add_pd(fix0,tx);
426 fiy0 = _mm_add_pd(fiy0,ty);
427 fiz0 = _mm_add_pd(fiz0,tz);
429 fjx2 = _mm_add_pd(fjx2,tx);
430 fjy2 = _mm_add_pd(fjy2,ty);
431 fjz2 = _mm_add_pd(fjz2,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 if (gmx_mm_any_lt(rsq10,rcutoff2))
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
444 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
446 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velec = _mm_and_pd(velec,cutoff_mask);
450 velecsum = _mm_add_pd(velecsum,velec);
454 fscal = _mm_and_pd(fscal,cutoff_mask);
456 /* Calculate temporary vectorial force */
457 tx = _mm_mul_pd(fscal,dx10);
458 ty = _mm_mul_pd(fscal,dy10);
459 tz = _mm_mul_pd(fscal,dz10);
461 /* Update vectorial force */
462 fix1 = _mm_add_pd(fix1,tx);
463 fiy1 = _mm_add_pd(fiy1,ty);
464 fiz1 = _mm_add_pd(fiz1,tz);
466 fjx0 = _mm_add_pd(fjx0,tx);
467 fjy0 = _mm_add_pd(fjy0,ty);
468 fjz0 = _mm_add_pd(fjz0,tz);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 if (gmx_mm_any_lt(rsq11,rcutoff2))
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
481 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
483 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
485 /* Update potential sum for this i atom from the interaction with this j atom. */
486 velec = _mm_and_pd(velec,cutoff_mask);
487 velecsum = _mm_add_pd(velecsum,velec);
491 fscal = _mm_and_pd(fscal,cutoff_mask);
493 /* Calculate temporary vectorial force */
494 tx = _mm_mul_pd(fscal,dx11);
495 ty = _mm_mul_pd(fscal,dy11);
496 tz = _mm_mul_pd(fscal,dz11);
498 /* Update vectorial force */
499 fix1 = _mm_add_pd(fix1,tx);
500 fiy1 = _mm_add_pd(fiy1,ty);
501 fiz1 = _mm_add_pd(fiz1,tz);
503 fjx1 = _mm_add_pd(fjx1,tx);
504 fjy1 = _mm_add_pd(fjy1,ty);
505 fjz1 = _mm_add_pd(fjz1,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_mm_any_lt(rsq12,rcutoff2))
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
518 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
520 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm_and_pd(velec,cutoff_mask);
524 velecsum = _mm_add_pd(velecsum,velec);
528 fscal = _mm_and_pd(fscal,cutoff_mask);
530 /* Calculate temporary vectorial force */
531 tx = _mm_mul_pd(fscal,dx12);
532 ty = _mm_mul_pd(fscal,dy12);
533 tz = _mm_mul_pd(fscal,dz12);
535 /* Update vectorial force */
536 fix1 = _mm_add_pd(fix1,tx);
537 fiy1 = _mm_add_pd(fiy1,ty);
538 fiz1 = _mm_add_pd(fiz1,tz);
540 fjx2 = _mm_add_pd(fjx2,tx);
541 fjy2 = _mm_add_pd(fjy2,ty);
542 fjz2 = _mm_add_pd(fjz2,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm_any_lt(rsq20,rcutoff2))
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
555 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
557 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm_and_pd(velec,cutoff_mask);
561 velecsum = _mm_add_pd(velecsum,velec);
565 fscal = _mm_and_pd(fscal,cutoff_mask);
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_pd(fscal,dx20);
569 ty = _mm_mul_pd(fscal,dy20);
570 tz = _mm_mul_pd(fscal,dz20);
572 /* Update vectorial force */
573 fix2 = _mm_add_pd(fix2,tx);
574 fiy2 = _mm_add_pd(fiy2,ty);
575 fiz2 = _mm_add_pd(fiz2,tz);
577 fjx0 = _mm_add_pd(fjx0,tx);
578 fjy0 = _mm_add_pd(fjy0,ty);
579 fjz0 = _mm_add_pd(fjz0,tz);
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 if (gmx_mm_any_lt(rsq21,rcutoff2))
590 /* REACTION-FIELD ELECTROSTATICS */
591 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
592 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
594 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm_and_pd(velec,cutoff_mask);
598 velecsum = _mm_add_pd(velecsum,velec);
602 fscal = _mm_and_pd(fscal,cutoff_mask);
604 /* Calculate temporary vectorial force */
605 tx = _mm_mul_pd(fscal,dx21);
606 ty = _mm_mul_pd(fscal,dy21);
607 tz = _mm_mul_pd(fscal,dz21);
609 /* Update vectorial force */
610 fix2 = _mm_add_pd(fix2,tx);
611 fiy2 = _mm_add_pd(fiy2,ty);
612 fiz2 = _mm_add_pd(fiz2,tz);
614 fjx1 = _mm_add_pd(fjx1,tx);
615 fjy1 = _mm_add_pd(fjy1,ty);
616 fjz1 = _mm_add_pd(fjz1,tz);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm_any_lt(rsq22,rcutoff2))
627 /* REACTION-FIELD ELECTROSTATICS */
628 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
629 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
631 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm_and_pd(velec,cutoff_mask);
635 velecsum = _mm_add_pd(velecsum,velec);
639 fscal = _mm_and_pd(fscal,cutoff_mask);
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_pd(fscal,dx22);
643 ty = _mm_mul_pd(fscal,dy22);
644 tz = _mm_mul_pd(fscal,dz22);
646 /* Update vectorial force */
647 fix2 = _mm_add_pd(fix2,tx);
648 fiy2 = _mm_add_pd(fiy2,ty);
649 fiz2 = _mm_add_pd(fiz2,tz);
651 fjx2 = _mm_add_pd(fjx2,tx);
652 fjy2 = _mm_add_pd(fjy2,ty);
653 fjz2 = _mm_add_pd(fjz2,tz);
657 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
659 /* Inner loop uses 358 flops */
666 j_coord_offsetA = DIM*jnrA;
668 /* load j atom coordinates */
669 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
670 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
672 /* Calculate displacement vector */
673 dx00 = _mm_sub_pd(ix0,jx0);
674 dy00 = _mm_sub_pd(iy0,jy0);
675 dz00 = _mm_sub_pd(iz0,jz0);
676 dx01 = _mm_sub_pd(ix0,jx1);
677 dy01 = _mm_sub_pd(iy0,jy1);
678 dz01 = _mm_sub_pd(iz0,jz1);
679 dx02 = _mm_sub_pd(ix0,jx2);
680 dy02 = _mm_sub_pd(iy0,jy2);
681 dz02 = _mm_sub_pd(iz0,jz2);
682 dx10 = _mm_sub_pd(ix1,jx0);
683 dy10 = _mm_sub_pd(iy1,jy0);
684 dz10 = _mm_sub_pd(iz1,jz0);
685 dx11 = _mm_sub_pd(ix1,jx1);
686 dy11 = _mm_sub_pd(iy1,jy1);
687 dz11 = _mm_sub_pd(iz1,jz1);
688 dx12 = _mm_sub_pd(ix1,jx2);
689 dy12 = _mm_sub_pd(iy1,jy2);
690 dz12 = _mm_sub_pd(iz1,jz2);
691 dx20 = _mm_sub_pd(ix2,jx0);
692 dy20 = _mm_sub_pd(iy2,jy0);
693 dz20 = _mm_sub_pd(iz2,jz0);
694 dx21 = _mm_sub_pd(ix2,jx1);
695 dy21 = _mm_sub_pd(iy2,jy1);
696 dz21 = _mm_sub_pd(iz2,jz1);
697 dx22 = _mm_sub_pd(ix2,jx2);
698 dy22 = _mm_sub_pd(iy2,jy2);
699 dz22 = _mm_sub_pd(iz2,jz2);
701 /* Calculate squared distance and things based on it */
702 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
703 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
704 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
705 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
706 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
707 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
708 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
709 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
710 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
712 rinv00 = gmx_mm_invsqrt_pd(rsq00);
713 rinv01 = gmx_mm_invsqrt_pd(rsq01);
714 rinv02 = gmx_mm_invsqrt_pd(rsq02);
715 rinv10 = gmx_mm_invsqrt_pd(rsq10);
716 rinv11 = gmx_mm_invsqrt_pd(rsq11);
717 rinv12 = gmx_mm_invsqrt_pd(rsq12);
718 rinv20 = gmx_mm_invsqrt_pd(rsq20);
719 rinv21 = gmx_mm_invsqrt_pd(rsq21);
720 rinv22 = gmx_mm_invsqrt_pd(rsq22);
722 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
723 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
724 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
725 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
726 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
727 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
728 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
729 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
730 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
732 fjx0 = _mm_setzero_pd();
733 fjy0 = _mm_setzero_pd();
734 fjz0 = _mm_setzero_pd();
735 fjx1 = _mm_setzero_pd();
736 fjy1 = _mm_setzero_pd();
737 fjz1 = _mm_setzero_pd();
738 fjx2 = _mm_setzero_pd();
739 fjy2 = _mm_setzero_pd();
740 fjz2 = _mm_setzero_pd();
742 /**************************
743 * CALCULATE INTERACTIONS *
744 **************************/
746 if (gmx_mm_any_lt(rsq00,rcutoff2))
749 r00 = _mm_mul_pd(rsq00,rinv00);
751 /* REACTION-FIELD ELECTROSTATICS */
752 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
753 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
755 /* LENNARD-JONES DISPERSION/REPULSION */
757 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
758 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
759 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
760 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
761 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
763 d = _mm_sub_pd(r00,rswitch);
764 d = _mm_max_pd(d,_mm_setzero_pd());
765 d2 = _mm_mul_pd(d,d);
766 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
768 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
770 /* Evaluate switch function */
771 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
772 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
773 vvdw = _mm_mul_pd(vvdw,sw);
774 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
776 /* Update potential sum for this i atom from the interaction with this j atom. */
777 velec = _mm_and_pd(velec,cutoff_mask);
778 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
779 velecsum = _mm_add_pd(velecsum,velec);
780 vvdw = _mm_and_pd(vvdw,cutoff_mask);
781 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
782 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
784 fscal = _mm_add_pd(felec,fvdw);
786 fscal = _mm_and_pd(fscal,cutoff_mask);
788 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
790 /* Calculate temporary vectorial force */
791 tx = _mm_mul_pd(fscal,dx00);
792 ty = _mm_mul_pd(fscal,dy00);
793 tz = _mm_mul_pd(fscal,dz00);
795 /* Update vectorial force */
796 fix0 = _mm_add_pd(fix0,tx);
797 fiy0 = _mm_add_pd(fiy0,ty);
798 fiz0 = _mm_add_pd(fiz0,tz);
800 fjx0 = _mm_add_pd(fjx0,tx);
801 fjy0 = _mm_add_pd(fjy0,ty);
802 fjz0 = _mm_add_pd(fjz0,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 if (gmx_mm_any_lt(rsq01,rcutoff2))
813 /* REACTION-FIELD ELECTROSTATICS */
814 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
815 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
817 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
819 /* Update potential sum for this i atom from the interaction with this j atom. */
820 velec = _mm_and_pd(velec,cutoff_mask);
821 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
822 velecsum = _mm_add_pd(velecsum,velec);
826 fscal = _mm_and_pd(fscal,cutoff_mask);
828 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
830 /* Calculate temporary vectorial force */
831 tx = _mm_mul_pd(fscal,dx01);
832 ty = _mm_mul_pd(fscal,dy01);
833 tz = _mm_mul_pd(fscal,dz01);
835 /* Update vectorial force */
836 fix0 = _mm_add_pd(fix0,tx);
837 fiy0 = _mm_add_pd(fiy0,ty);
838 fiz0 = _mm_add_pd(fiz0,tz);
840 fjx1 = _mm_add_pd(fjx1,tx);
841 fjy1 = _mm_add_pd(fjy1,ty);
842 fjz1 = _mm_add_pd(fjz1,tz);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 if (gmx_mm_any_lt(rsq02,rcutoff2))
853 /* REACTION-FIELD ELECTROSTATICS */
854 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
855 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
857 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm_and_pd(velec,cutoff_mask);
861 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
862 velecsum = _mm_add_pd(velecsum,velec);
866 fscal = _mm_and_pd(fscal,cutoff_mask);
868 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
870 /* Calculate temporary vectorial force */
871 tx = _mm_mul_pd(fscal,dx02);
872 ty = _mm_mul_pd(fscal,dy02);
873 tz = _mm_mul_pd(fscal,dz02);
875 /* Update vectorial force */
876 fix0 = _mm_add_pd(fix0,tx);
877 fiy0 = _mm_add_pd(fiy0,ty);
878 fiz0 = _mm_add_pd(fiz0,tz);
880 fjx2 = _mm_add_pd(fjx2,tx);
881 fjy2 = _mm_add_pd(fjy2,ty);
882 fjz2 = _mm_add_pd(fjz2,tz);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 if (gmx_mm_any_lt(rsq10,rcutoff2))
893 /* REACTION-FIELD ELECTROSTATICS */
894 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
895 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
897 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_and_pd(velec,cutoff_mask);
901 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
902 velecsum = _mm_add_pd(velecsum,velec);
906 fscal = _mm_and_pd(fscal,cutoff_mask);
908 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
910 /* Calculate temporary vectorial force */
911 tx = _mm_mul_pd(fscal,dx10);
912 ty = _mm_mul_pd(fscal,dy10);
913 tz = _mm_mul_pd(fscal,dz10);
915 /* Update vectorial force */
916 fix1 = _mm_add_pd(fix1,tx);
917 fiy1 = _mm_add_pd(fiy1,ty);
918 fiz1 = _mm_add_pd(fiz1,tz);
920 fjx0 = _mm_add_pd(fjx0,tx);
921 fjy0 = _mm_add_pd(fjy0,ty);
922 fjz0 = _mm_add_pd(fjz0,tz);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 if (gmx_mm_any_lt(rsq11,rcutoff2))
933 /* REACTION-FIELD ELECTROSTATICS */
934 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
935 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
937 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
939 /* Update potential sum for this i atom from the interaction with this j atom. */
940 velec = _mm_and_pd(velec,cutoff_mask);
941 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
942 velecsum = _mm_add_pd(velecsum,velec);
946 fscal = _mm_and_pd(fscal,cutoff_mask);
948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
950 /* Calculate temporary vectorial force */
951 tx = _mm_mul_pd(fscal,dx11);
952 ty = _mm_mul_pd(fscal,dy11);
953 tz = _mm_mul_pd(fscal,dz11);
955 /* Update vectorial force */
956 fix1 = _mm_add_pd(fix1,tx);
957 fiy1 = _mm_add_pd(fiy1,ty);
958 fiz1 = _mm_add_pd(fiz1,tz);
960 fjx1 = _mm_add_pd(fjx1,tx);
961 fjy1 = _mm_add_pd(fjy1,ty);
962 fjz1 = _mm_add_pd(fjz1,tz);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 if (gmx_mm_any_lt(rsq12,rcutoff2))
973 /* REACTION-FIELD ELECTROSTATICS */
974 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
975 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
977 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
979 /* Update potential sum for this i atom from the interaction with this j atom. */
980 velec = _mm_and_pd(velec,cutoff_mask);
981 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
982 velecsum = _mm_add_pd(velecsum,velec);
986 fscal = _mm_and_pd(fscal,cutoff_mask);
988 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
990 /* Calculate temporary vectorial force */
991 tx = _mm_mul_pd(fscal,dx12);
992 ty = _mm_mul_pd(fscal,dy12);
993 tz = _mm_mul_pd(fscal,dz12);
995 /* Update vectorial force */
996 fix1 = _mm_add_pd(fix1,tx);
997 fiy1 = _mm_add_pd(fiy1,ty);
998 fiz1 = _mm_add_pd(fiz1,tz);
1000 fjx2 = _mm_add_pd(fjx2,tx);
1001 fjy2 = _mm_add_pd(fjy2,ty);
1002 fjz2 = _mm_add_pd(fjz2,tz);
1006 /**************************
1007 * CALCULATE INTERACTIONS *
1008 **************************/
1010 if (gmx_mm_any_lt(rsq20,rcutoff2))
1013 /* REACTION-FIELD ELECTROSTATICS */
1014 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1015 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1017 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1019 /* Update potential sum for this i atom from the interaction with this j atom. */
1020 velec = _mm_and_pd(velec,cutoff_mask);
1021 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1022 velecsum = _mm_add_pd(velecsum,velec);
1026 fscal = _mm_and_pd(fscal,cutoff_mask);
1028 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1030 /* Calculate temporary vectorial force */
1031 tx = _mm_mul_pd(fscal,dx20);
1032 ty = _mm_mul_pd(fscal,dy20);
1033 tz = _mm_mul_pd(fscal,dz20);
1035 /* Update vectorial force */
1036 fix2 = _mm_add_pd(fix2,tx);
1037 fiy2 = _mm_add_pd(fiy2,ty);
1038 fiz2 = _mm_add_pd(fiz2,tz);
1040 fjx0 = _mm_add_pd(fjx0,tx);
1041 fjy0 = _mm_add_pd(fjy0,ty);
1042 fjz0 = _mm_add_pd(fjz0,tz);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 if (gmx_mm_any_lt(rsq21,rcutoff2))
1053 /* REACTION-FIELD ELECTROSTATICS */
1054 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1055 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1057 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1059 /* Update potential sum for this i atom from the interaction with this j atom. */
1060 velec = _mm_and_pd(velec,cutoff_mask);
1061 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1062 velecsum = _mm_add_pd(velecsum,velec);
1066 fscal = _mm_and_pd(fscal,cutoff_mask);
1068 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1070 /* Calculate temporary vectorial force */
1071 tx = _mm_mul_pd(fscal,dx21);
1072 ty = _mm_mul_pd(fscal,dy21);
1073 tz = _mm_mul_pd(fscal,dz21);
1075 /* Update vectorial force */
1076 fix2 = _mm_add_pd(fix2,tx);
1077 fiy2 = _mm_add_pd(fiy2,ty);
1078 fiz2 = _mm_add_pd(fiz2,tz);
1080 fjx1 = _mm_add_pd(fjx1,tx);
1081 fjy1 = _mm_add_pd(fjy1,ty);
1082 fjz1 = _mm_add_pd(fjz1,tz);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 if (gmx_mm_any_lt(rsq22,rcutoff2))
1093 /* REACTION-FIELD ELECTROSTATICS */
1094 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1095 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1097 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1099 /* Update potential sum for this i atom from the interaction with this j atom. */
1100 velec = _mm_and_pd(velec,cutoff_mask);
1101 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1102 velecsum = _mm_add_pd(velecsum,velec);
1106 fscal = _mm_and_pd(fscal,cutoff_mask);
1108 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1110 /* Calculate temporary vectorial force */
1111 tx = _mm_mul_pd(fscal,dx22);
1112 ty = _mm_mul_pd(fscal,dy22);
1113 tz = _mm_mul_pd(fscal,dz22);
1115 /* Update vectorial force */
1116 fix2 = _mm_add_pd(fix2,tx);
1117 fiy2 = _mm_add_pd(fiy2,ty);
1118 fiz2 = _mm_add_pd(fiz2,tz);
1120 fjx2 = _mm_add_pd(fjx2,tx);
1121 fjy2 = _mm_add_pd(fjy2,ty);
1122 fjz2 = _mm_add_pd(fjz2,tz);
1126 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1128 /* Inner loop uses 358 flops */
1131 /* End of innermost loop */
1133 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1134 f+i_coord_offset,fshift+i_shift_offset);
1137 /* Update potential energies */
1138 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1139 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1141 /* Increment number of inner iterations */
1142 inneriter += j_index_end - j_index_start;
1144 /* Outer loop uses 20 flops */
1147 /* Increment number of outer iterations */
1150 /* Update outer/inner flops */
1152 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*358);
1155 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1156 * Electrostatics interaction: ReactionField
1157 * VdW interaction: LennardJones
1158 * Geometry: Water3-Water3
1159 * Calculate force/pot: Force
1162 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1163 (t_nblist * gmx_restrict nlist,
1164 rvec * gmx_restrict xx,
1165 rvec * gmx_restrict ff,
1166 t_forcerec * gmx_restrict fr,
1167 t_mdatoms * gmx_restrict mdatoms,
1168 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1169 t_nrnb * gmx_restrict nrnb)
1171 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1172 * just 0 for non-waters.
1173 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1174 * jnr indices corresponding to data put in the four positions in the SIMD register.
1176 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1177 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1179 int j_coord_offsetA,j_coord_offsetB;
1180 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1181 real rcutoff_scalar;
1182 real *shiftvec,*fshift,*x,*f;
1183 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1185 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1187 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1189 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1190 int vdwjidx0A,vdwjidx0B;
1191 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1192 int vdwjidx1A,vdwjidx1B;
1193 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1194 int vdwjidx2A,vdwjidx2B;
1195 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1196 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1197 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1198 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1199 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1200 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1201 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1202 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1203 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1204 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1205 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1208 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1211 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1212 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1213 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1214 real rswitch_scalar,d_scalar;
1215 __m128d dummy_mask,cutoff_mask;
1216 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1217 __m128d one = _mm_set1_pd(1.0);
1218 __m128d two = _mm_set1_pd(2.0);
1224 jindex = nlist->jindex;
1226 shiftidx = nlist->shift;
1228 shiftvec = fr->shift_vec[0];
1229 fshift = fr->fshift[0];
1230 facel = _mm_set1_pd(fr->epsfac);
1231 charge = mdatoms->chargeA;
1232 krf = _mm_set1_pd(fr->ic->k_rf);
1233 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1234 crf = _mm_set1_pd(fr->ic->c_rf);
1235 nvdwtype = fr->ntype;
1236 vdwparam = fr->nbfp;
1237 vdwtype = mdatoms->typeA;
1239 /* Setup water-specific parameters */
1240 inr = nlist->iinr[0];
1241 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1242 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1243 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1244 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1246 jq0 = _mm_set1_pd(charge[inr+0]);
1247 jq1 = _mm_set1_pd(charge[inr+1]);
1248 jq2 = _mm_set1_pd(charge[inr+2]);
1249 vdwjidx0A = 2*vdwtype[inr+0];
1250 qq00 = _mm_mul_pd(iq0,jq0);
1251 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1252 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1253 qq01 = _mm_mul_pd(iq0,jq1);
1254 qq02 = _mm_mul_pd(iq0,jq2);
1255 qq10 = _mm_mul_pd(iq1,jq0);
1256 qq11 = _mm_mul_pd(iq1,jq1);
1257 qq12 = _mm_mul_pd(iq1,jq2);
1258 qq20 = _mm_mul_pd(iq2,jq0);
1259 qq21 = _mm_mul_pd(iq2,jq1);
1260 qq22 = _mm_mul_pd(iq2,jq2);
1262 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1263 rcutoff_scalar = fr->rcoulomb;
1264 rcutoff = _mm_set1_pd(rcutoff_scalar);
1265 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1267 rswitch_scalar = fr->rvdw_switch;
1268 rswitch = _mm_set1_pd(rswitch_scalar);
1269 /* Setup switch parameters */
1270 d_scalar = rcutoff_scalar-rswitch_scalar;
1271 d = _mm_set1_pd(d_scalar);
1272 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1273 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1274 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1275 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1276 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1277 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1279 /* Avoid stupid compiler warnings */
1281 j_coord_offsetA = 0;
1282 j_coord_offsetB = 0;
1287 /* Start outer loop over neighborlists */
1288 for(iidx=0; iidx<nri; iidx++)
1290 /* Load shift vector for this list */
1291 i_shift_offset = DIM*shiftidx[iidx];
1293 /* Load limits for loop over neighbors */
1294 j_index_start = jindex[iidx];
1295 j_index_end = jindex[iidx+1];
1297 /* Get outer coordinate index */
1299 i_coord_offset = DIM*inr;
1301 /* Load i particle coords and add shift vector */
1302 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1303 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1305 fix0 = _mm_setzero_pd();
1306 fiy0 = _mm_setzero_pd();
1307 fiz0 = _mm_setzero_pd();
1308 fix1 = _mm_setzero_pd();
1309 fiy1 = _mm_setzero_pd();
1310 fiz1 = _mm_setzero_pd();
1311 fix2 = _mm_setzero_pd();
1312 fiy2 = _mm_setzero_pd();
1313 fiz2 = _mm_setzero_pd();
1315 /* Start inner kernel loop */
1316 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1319 /* Get j neighbor index, and coordinate index */
1321 jnrB = jjnr[jidx+1];
1322 j_coord_offsetA = DIM*jnrA;
1323 j_coord_offsetB = DIM*jnrB;
1325 /* load j atom coordinates */
1326 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1327 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1329 /* Calculate displacement vector */
1330 dx00 = _mm_sub_pd(ix0,jx0);
1331 dy00 = _mm_sub_pd(iy0,jy0);
1332 dz00 = _mm_sub_pd(iz0,jz0);
1333 dx01 = _mm_sub_pd(ix0,jx1);
1334 dy01 = _mm_sub_pd(iy0,jy1);
1335 dz01 = _mm_sub_pd(iz0,jz1);
1336 dx02 = _mm_sub_pd(ix0,jx2);
1337 dy02 = _mm_sub_pd(iy0,jy2);
1338 dz02 = _mm_sub_pd(iz0,jz2);
1339 dx10 = _mm_sub_pd(ix1,jx0);
1340 dy10 = _mm_sub_pd(iy1,jy0);
1341 dz10 = _mm_sub_pd(iz1,jz0);
1342 dx11 = _mm_sub_pd(ix1,jx1);
1343 dy11 = _mm_sub_pd(iy1,jy1);
1344 dz11 = _mm_sub_pd(iz1,jz1);
1345 dx12 = _mm_sub_pd(ix1,jx2);
1346 dy12 = _mm_sub_pd(iy1,jy2);
1347 dz12 = _mm_sub_pd(iz1,jz2);
1348 dx20 = _mm_sub_pd(ix2,jx0);
1349 dy20 = _mm_sub_pd(iy2,jy0);
1350 dz20 = _mm_sub_pd(iz2,jz0);
1351 dx21 = _mm_sub_pd(ix2,jx1);
1352 dy21 = _mm_sub_pd(iy2,jy1);
1353 dz21 = _mm_sub_pd(iz2,jz1);
1354 dx22 = _mm_sub_pd(ix2,jx2);
1355 dy22 = _mm_sub_pd(iy2,jy2);
1356 dz22 = _mm_sub_pd(iz2,jz2);
1358 /* Calculate squared distance and things based on it */
1359 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1360 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1361 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1362 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1363 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1364 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1365 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1366 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1367 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1369 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1370 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1371 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1372 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1373 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1374 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1375 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1376 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1377 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1379 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1380 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1381 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1382 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1383 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1384 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1385 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1386 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1387 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1389 fjx0 = _mm_setzero_pd();
1390 fjy0 = _mm_setzero_pd();
1391 fjz0 = _mm_setzero_pd();
1392 fjx1 = _mm_setzero_pd();
1393 fjy1 = _mm_setzero_pd();
1394 fjz1 = _mm_setzero_pd();
1395 fjx2 = _mm_setzero_pd();
1396 fjy2 = _mm_setzero_pd();
1397 fjz2 = _mm_setzero_pd();
1399 /**************************
1400 * CALCULATE INTERACTIONS *
1401 **************************/
1403 if (gmx_mm_any_lt(rsq00,rcutoff2))
1406 r00 = _mm_mul_pd(rsq00,rinv00);
1408 /* REACTION-FIELD ELECTROSTATICS */
1409 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1411 /* LENNARD-JONES DISPERSION/REPULSION */
1413 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1414 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1415 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1416 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1417 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1419 d = _mm_sub_pd(r00,rswitch);
1420 d = _mm_max_pd(d,_mm_setzero_pd());
1421 d2 = _mm_mul_pd(d,d);
1422 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1424 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1426 /* Evaluate switch function */
1427 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1428 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1429 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1431 fscal = _mm_add_pd(felec,fvdw);
1433 fscal = _mm_and_pd(fscal,cutoff_mask);
1435 /* Calculate temporary vectorial force */
1436 tx = _mm_mul_pd(fscal,dx00);
1437 ty = _mm_mul_pd(fscal,dy00);
1438 tz = _mm_mul_pd(fscal,dz00);
1440 /* Update vectorial force */
1441 fix0 = _mm_add_pd(fix0,tx);
1442 fiy0 = _mm_add_pd(fiy0,ty);
1443 fiz0 = _mm_add_pd(fiz0,tz);
1445 fjx0 = _mm_add_pd(fjx0,tx);
1446 fjy0 = _mm_add_pd(fjy0,ty);
1447 fjz0 = _mm_add_pd(fjz0,tz);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 if (gmx_mm_any_lt(rsq01,rcutoff2))
1458 /* REACTION-FIELD ELECTROSTATICS */
1459 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1461 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1465 fscal = _mm_and_pd(fscal,cutoff_mask);
1467 /* Calculate temporary vectorial force */
1468 tx = _mm_mul_pd(fscal,dx01);
1469 ty = _mm_mul_pd(fscal,dy01);
1470 tz = _mm_mul_pd(fscal,dz01);
1472 /* Update vectorial force */
1473 fix0 = _mm_add_pd(fix0,tx);
1474 fiy0 = _mm_add_pd(fiy0,ty);
1475 fiz0 = _mm_add_pd(fiz0,tz);
1477 fjx1 = _mm_add_pd(fjx1,tx);
1478 fjy1 = _mm_add_pd(fjy1,ty);
1479 fjz1 = _mm_add_pd(fjz1,tz);
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 if (gmx_mm_any_lt(rsq02,rcutoff2))
1490 /* REACTION-FIELD ELECTROSTATICS */
1491 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1493 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1497 fscal = _mm_and_pd(fscal,cutoff_mask);
1499 /* Calculate temporary vectorial force */
1500 tx = _mm_mul_pd(fscal,dx02);
1501 ty = _mm_mul_pd(fscal,dy02);
1502 tz = _mm_mul_pd(fscal,dz02);
1504 /* Update vectorial force */
1505 fix0 = _mm_add_pd(fix0,tx);
1506 fiy0 = _mm_add_pd(fiy0,ty);
1507 fiz0 = _mm_add_pd(fiz0,tz);
1509 fjx2 = _mm_add_pd(fjx2,tx);
1510 fjy2 = _mm_add_pd(fjy2,ty);
1511 fjz2 = _mm_add_pd(fjz2,tz);
1515 /**************************
1516 * CALCULATE INTERACTIONS *
1517 **************************/
1519 if (gmx_mm_any_lt(rsq10,rcutoff2))
1522 /* REACTION-FIELD ELECTROSTATICS */
1523 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1525 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1529 fscal = _mm_and_pd(fscal,cutoff_mask);
1531 /* Calculate temporary vectorial force */
1532 tx = _mm_mul_pd(fscal,dx10);
1533 ty = _mm_mul_pd(fscal,dy10);
1534 tz = _mm_mul_pd(fscal,dz10);
1536 /* Update vectorial force */
1537 fix1 = _mm_add_pd(fix1,tx);
1538 fiy1 = _mm_add_pd(fiy1,ty);
1539 fiz1 = _mm_add_pd(fiz1,tz);
1541 fjx0 = _mm_add_pd(fjx0,tx);
1542 fjy0 = _mm_add_pd(fjy0,ty);
1543 fjz0 = _mm_add_pd(fjz0,tz);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 if (gmx_mm_any_lt(rsq11,rcutoff2))
1554 /* REACTION-FIELD ELECTROSTATICS */
1555 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1557 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1561 fscal = _mm_and_pd(fscal,cutoff_mask);
1563 /* Calculate temporary vectorial force */
1564 tx = _mm_mul_pd(fscal,dx11);
1565 ty = _mm_mul_pd(fscal,dy11);
1566 tz = _mm_mul_pd(fscal,dz11);
1568 /* Update vectorial force */
1569 fix1 = _mm_add_pd(fix1,tx);
1570 fiy1 = _mm_add_pd(fiy1,ty);
1571 fiz1 = _mm_add_pd(fiz1,tz);
1573 fjx1 = _mm_add_pd(fjx1,tx);
1574 fjy1 = _mm_add_pd(fjy1,ty);
1575 fjz1 = _mm_add_pd(fjz1,tz);
1579 /**************************
1580 * CALCULATE INTERACTIONS *
1581 **************************/
1583 if (gmx_mm_any_lt(rsq12,rcutoff2))
1586 /* REACTION-FIELD ELECTROSTATICS */
1587 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1589 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1593 fscal = _mm_and_pd(fscal,cutoff_mask);
1595 /* Calculate temporary vectorial force */
1596 tx = _mm_mul_pd(fscal,dx12);
1597 ty = _mm_mul_pd(fscal,dy12);
1598 tz = _mm_mul_pd(fscal,dz12);
1600 /* Update vectorial force */
1601 fix1 = _mm_add_pd(fix1,tx);
1602 fiy1 = _mm_add_pd(fiy1,ty);
1603 fiz1 = _mm_add_pd(fiz1,tz);
1605 fjx2 = _mm_add_pd(fjx2,tx);
1606 fjy2 = _mm_add_pd(fjy2,ty);
1607 fjz2 = _mm_add_pd(fjz2,tz);
1611 /**************************
1612 * CALCULATE INTERACTIONS *
1613 **************************/
1615 if (gmx_mm_any_lt(rsq20,rcutoff2))
1618 /* REACTION-FIELD ELECTROSTATICS */
1619 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1621 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1625 fscal = _mm_and_pd(fscal,cutoff_mask);
1627 /* Calculate temporary vectorial force */
1628 tx = _mm_mul_pd(fscal,dx20);
1629 ty = _mm_mul_pd(fscal,dy20);
1630 tz = _mm_mul_pd(fscal,dz20);
1632 /* Update vectorial force */
1633 fix2 = _mm_add_pd(fix2,tx);
1634 fiy2 = _mm_add_pd(fiy2,ty);
1635 fiz2 = _mm_add_pd(fiz2,tz);
1637 fjx0 = _mm_add_pd(fjx0,tx);
1638 fjy0 = _mm_add_pd(fjy0,ty);
1639 fjz0 = _mm_add_pd(fjz0,tz);
1643 /**************************
1644 * CALCULATE INTERACTIONS *
1645 **************************/
1647 if (gmx_mm_any_lt(rsq21,rcutoff2))
1650 /* REACTION-FIELD ELECTROSTATICS */
1651 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1653 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1657 fscal = _mm_and_pd(fscal,cutoff_mask);
1659 /* Calculate temporary vectorial force */
1660 tx = _mm_mul_pd(fscal,dx21);
1661 ty = _mm_mul_pd(fscal,dy21);
1662 tz = _mm_mul_pd(fscal,dz21);
1664 /* Update vectorial force */
1665 fix2 = _mm_add_pd(fix2,tx);
1666 fiy2 = _mm_add_pd(fiy2,ty);
1667 fiz2 = _mm_add_pd(fiz2,tz);
1669 fjx1 = _mm_add_pd(fjx1,tx);
1670 fjy1 = _mm_add_pd(fjy1,ty);
1671 fjz1 = _mm_add_pd(fjz1,tz);
1675 /**************************
1676 * CALCULATE INTERACTIONS *
1677 **************************/
1679 if (gmx_mm_any_lt(rsq22,rcutoff2))
1682 /* REACTION-FIELD ELECTROSTATICS */
1683 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1685 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1689 fscal = _mm_and_pd(fscal,cutoff_mask);
1691 /* Calculate temporary vectorial force */
1692 tx = _mm_mul_pd(fscal,dx22);
1693 ty = _mm_mul_pd(fscal,dy22);
1694 tz = _mm_mul_pd(fscal,dz22);
1696 /* Update vectorial force */
1697 fix2 = _mm_add_pd(fix2,tx);
1698 fiy2 = _mm_add_pd(fiy2,ty);
1699 fiz2 = _mm_add_pd(fiz2,tz);
1701 fjx2 = _mm_add_pd(fjx2,tx);
1702 fjy2 = _mm_add_pd(fjy2,ty);
1703 fjz2 = _mm_add_pd(fjz2,tz);
1707 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1709 /* Inner loop uses 301 flops */
1712 if(jidx<j_index_end)
1716 j_coord_offsetA = DIM*jnrA;
1718 /* load j atom coordinates */
1719 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1720 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1722 /* Calculate displacement vector */
1723 dx00 = _mm_sub_pd(ix0,jx0);
1724 dy00 = _mm_sub_pd(iy0,jy0);
1725 dz00 = _mm_sub_pd(iz0,jz0);
1726 dx01 = _mm_sub_pd(ix0,jx1);
1727 dy01 = _mm_sub_pd(iy0,jy1);
1728 dz01 = _mm_sub_pd(iz0,jz1);
1729 dx02 = _mm_sub_pd(ix0,jx2);
1730 dy02 = _mm_sub_pd(iy0,jy2);
1731 dz02 = _mm_sub_pd(iz0,jz2);
1732 dx10 = _mm_sub_pd(ix1,jx0);
1733 dy10 = _mm_sub_pd(iy1,jy0);
1734 dz10 = _mm_sub_pd(iz1,jz0);
1735 dx11 = _mm_sub_pd(ix1,jx1);
1736 dy11 = _mm_sub_pd(iy1,jy1);
1737 dz11 = _mm_sub_pd(iz1,jz1);
1738 dx12 = _mm_sub_pd(ix1,jx2);
1739 dy12 = _mm_sub_pd(iy1,jy2);
1740 dz12 = _mm_sub_pd(iz1,jz2);
1741 dx20 = _mm_sub_pd(ix2,jx0);
1742 dy20 = _mm_sub_pd(iy2,jy0);
1743 dz20 = _mm_sub_pd(iz2,jz0);
1744 dx21 = _mm_sub_pd(ix2,jx1);
1745 dy21 = _mm_sub_pd(iy2,jy1);
1746 dz21 = _mm_sub_pd(iz2,jz1);
1747 dx22 = _mm_sub_pd(ix2,jx2);
1748 dy22 = _mm_sub_pd(iy2,jy2);
1749 dz22 = _mm_sub_pd(iz2,jz2);
1751 /* Calculate squared distance and things based on it */
1752 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1753 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1754 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1755 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1756 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1757 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1758 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1759 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1760 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1762 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1763 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1764 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1765 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1766 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1767 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1768 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1769 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1770 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1772 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1773 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1774 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1775 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1776 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1777 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1778 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1779 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1780 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1782 fjx0 = _mm_setzero_pd();
1783 fjy0 = _mm_setzero_pd();
1784 fjz0 = _mm_setzero_pd();
1785 fjx1 = _mm_setzero_pd();
1786 fjy1 = _mm_setzero_pd();
1787 fjz1 = _mm_setzero_pd();
1788 fjx2 = _mm_setzero_pd();
1789 fjy2 = _mm_setzero_pd();
1790 fjz2 = _mm_setzero_pd();
1792 /**************************
1793 * CALCULATE INTERACTIONS *
1794 **************************/
1796 if (gmx_mm_any_lt(rsq00,rcutoff2))
1799 r00 = _mm_mul_pd(rsq00,rinv00);
1801 /* REACTION-FIELD ELECTROSTATICS */
1802 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1804 /* LENNARD-JONES DISPERSION/REPULSION */
1806 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1807 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1808 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1809 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1810 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1812 d = _mm_sub_pd(r00,rswitch);
1813 d = _mm_max_pd(d,_mm_setzero_pd());
1814 d2 = _mm_mul_pd(d,d);
1815 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1817 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1819 /* Evaluate switch function */
1820 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1821 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1822 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1824 fscal = _mm_add_pd(felec,fvdw);
1826 fscal = _mm_and_pd(fscal,cutoff_mask);
1828 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1830 /* Calculate temporary vectorial force */
1831 tx = _mm_mul_pd(fscal,dx00);
1832 ty = _mm_mul_pd(fscal,dy00);
1833 tz = _mm_mul_pd(fscal,dz00);
1835 /* Update vectorial force */
1836 fix0 = _mm_add_pd(fix0,tx);
1837 fiy0 = _mm_add_pd(fiy0,ty);
1838 fiz0 = _mm_add_pd(fiz0,tz);
1840 fjx0 = _mm_add_pd(fjx0,tx);
1841 fjy0 = _mm_add_pd(fjy0,ty);
1842 fjz0 = _mm_add_pd(fjz0,tz);
1846 /**************************
1847 * CALCULATE INTERACTIONS *
1848 **************************/
1850 if (gmx_mm_any_lt(rsq01,rcutoff2))
1853 /* REACTION-FIELD ELECTROSTATICS */
1854 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1856 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1860 fscal = _mm_and_pd(fscal,cutoff_mask);
1862 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1864 /* Calculate temporary vectorial force */
1865 tx = _mm_mul_pd(fscal,dx01);
1866 ty = _mm_mul_pd(fscal,dy01);
1867 tz = _mm_mul_pd(fscal,dz01);
1869 /* Update vectorial force */
1870 fix0 = _mm_add_pd(fix0,tx);
1871 fiy0 = _mm_add_pd(fiy0,ty);
1872 fiz0 = _mm_add_pd(fiz0,tz);
1874 fjx1 = _mm_add_pd(fjx1,tx);
1875 fjy1 = _mm_add_pd(fjy1,ty);
1876 fjz1 = _mm_add_pd(fjz1,tz);
1880 /**************************
1881 * CALCULATE INTERACTIONS *
1882 **************************/
1884 if (gmx_mm_any_lt(rsq02,rcutoff2))
1887 /* REACTION-FIELD ELECTROSTATICS */
1888 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1890 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1894 fscal = _mm_and_pd(fscal,cutoff_mask);
1896 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1898 /* Calculate temporary vectorial force */
1899 tx = _mm_mul_pd(fscal,dx02);
1900 ty = _mm_mul_pd(fscal,dy02);
1901 tz = _mm_mul_pd(fscal,dz02);
1903 /* Update vectorial force */
1904 fix0 = _mm_add_pd(fix0,tx);
1905 fiy0 = _mm_add_pd(fiy0,ty);
1906 fiz0 = _mm_add_pd(fiz0,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(rsq10,rcutoff2))
1921 /* REACTION-FIELD ELECTROSTATICS */
1922 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1924 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1928 fscal = _mm_and_pd(fscal,cutoff_mask);
1930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1932 /* Calculate temporary vectorial force */
1933 tx = _mm_mul_pd(fscal,dx10);
1934 ty = _mm_mul_pd(fscal,dy10);
1935 tz = _mm_mul_pd(fscal,dz10);
1937 /* Update vectorial force */
1938 fix1 = _mm_add_pd(fix1,tx);
1939 fiy1 = _mm_add_pd(fiy1,ty);
1940 fiz1 = _mm_add_pd(fiz1,tz);
1942 fjx0 = _mm_add_pd(fjx0,tx);
1943 fjy0 = _mm_add_pd(fjy0,ty);
1944 fjz0 = _mm_add_pd(fjz0,tz);
1948 /**************************
1949 * CALCULATE INTERACTIONS *
1950 **************************/
1952 if (gmx_mm_any_lt(rsq11,rcutoff2))
1955 /* REACTION-FIELD ELECTROSTATICS */
1956 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1958 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1962 fscal = _mm_and_pd(fscal,cutoff_mask);
1964 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1966 /* Calculate temporary vectorial force */
1967 tx = _mm_mul_pd(fscal,dx11);
1968 ty = _mm_mul_pd(fscal,dy11);
1969 tz = _mm_mul_pd(fscal,dz11);
1971 /* Update vectorial force */
1972 fix1 = _mm_add_pd(fix1,tx);
1973 fiy1 = _mm_add_pd(fiy1,ty);
1974 fiz1 = _mm_add_pd(fiz1,tz);
1976 fjx1 = _mm_add_pd(fjx1,tx);
1977 fjy1 = _mm_add_pd(fjy1,ty);
1978 fjz1 = _mm_add_pd(fjz1,tz);
1982 /**************************
1983 * CALCULATE INTERACTIONS *
1984 **************************/
1986 if (gmx_mm_any_lt(rsq12,rcutoff2))
1989 /* REACTION-FIELD ELECTROSTATICS */
1990 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1992 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1996 fscal = _mm_and_pd(fscal,cutoff_mask);
1998 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2000 /* Calculate temporary vectorial force */
2001 tx = _mm_mul_pd(fscal,dx12);
2002 ty = _mm_mul_pd(fscal,dy12);
2003 tz = _mm_mul_pd(fscal,dz12);
2005 /* Update vectorial force */
2006 fix1 = _mm_add_pd(fix1,tx);
2007 fiy1 = _mm_add_pd(fiy1,ty);
2008 fiz1 = _mm_add_pd(fiz1,tz);
2010 fjx2 = _mm_add_pd(fjx2,tx);
2011 fjy2 = _mm_add_pd(fjy2,ty);
2012 fjz2 = _mm_add_pd(fjz2,tz);
2016 /**************************
2017 * CALCULATE INTERACTIONS *
2018 **************************/
2020 if (gmx_mm_any_lt(rsq20,rcutoff2))
2023 /* REACTION-FIELD ELECTROSTATICS */
2024 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2026 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2030 fscal = _mm_and_pd(fscal,cutoff_mask);
2032 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2034 /* Calculate temporary vectorial force */
2035 tx = _mm_mul_pd(fscal,dx20);
2036 ty = _mm_mul_pd(fscal,dy20);
2037 tz = _mm_mul_pd(fscal,dz20);
2039 /* Update vectorial force */
2040 fix2 = _mm_add_pd(fix2,tx);
2041 fiy2 = _mm_add_pd(fiy2,ty);
2042 fiz2 = _mm_add_pd(fiz2,tz);
2044 fjx0 = _mm_add_pd(fjx0,tx);
2045 fjy0 = _mm_add_pd(fjy0,ty);
2046 fjz0 = _mm_add_pd(fjz0,tz);
2050 /**************************
2051 * CALCULATE INTERACTIONS *
2052 **************************/
2054 if (gmx_mm_any_lt(rsq21,rcutoff2))
2057 /* REACTION-FIELD ELECTROSTATICS */
2058 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2060 cutoff_mask = _mm_cmplt_pd(rsq21,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,dx21);
2070 ty = _mm_mul_pd(fscal,dy21);
2071 tz = _mm_mul_pd(fscal,dz21);
2073 /* Update vectorial force */
2074 fix2 = _mm_add_pd(fix2,tx);
2075 fiy2 = _mm_add_pd(fiy2,ty);
2076 fiz2 = _mm_add_pd(fiz2,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(rsq22,rcutoff2))
2091 /* REACTION-FIELD ELECTROSTATICS */
2092 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2094 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2098 fscal = _mm_and_pd(fscal,cutoff_mask);
2100 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2102 /* Calculate temporary vectorial force */
2103 tx = _mm_mul_pd(fscal,dx22);
2104 ty = _mm_mul_pd(fscal,dy22);
2105 tz = _mm_mul_pd(fscal,dz22);
2107 /* Update vectorial force */
2108 fix2 = _mm_add_pd(fix2,tx);
2109 fiy2 = _mm_add_pd(fiy2,ty);
2110 fiz2 = _mm_add_pd(fiz2,tz);
2112 fjx2 = _mm_add_pd(fjx2,tx);
2113 fjy2 = _mm_add_pd(fjy2,ty);
2114 fjz2 = _mm_add_pd(fjz2,tz);
2118 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2120 /* Inner loop uses 301 flops */
2123 /* End of innermost loop */
2125 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2126 f+i_coord_offset,fshift+i_shift_offset);
2128 /* Increment number of inner iterations */
2129 inneriter += j_index_end - j_index_start;
2131 /* Outer loop uses 18 flops */
2134 /* Increment number of outer iterations */
2137 /* Update outer/inner flops */
2139 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*301);