2 * Note: this file was generated by the Gromacs sse2_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_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_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_sse2_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_sub_pd( _mm_mul_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_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
325 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
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_sub_pd( _mm_mul_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 /* Calculate temporary vectorial force */
342 tx = _mm_mul_pd(fscal,dx00);
343 ty = _mm_mul_pd(fscal,dy00);
344 tz = _mm_mul_pd(fscal,dz00);
346 /* Update vectorial force */
347 fix0 = _mm_add_pd(fix0,tx);
348 fiy0 = _mm_add_pd(fiy0,ty);
349 fiz0 = _mm_add_pd(fiz0,tz);
351 fjx0 = _mm_add_pd(fjx0,tx);
352 fjy0 = _mm_add_pd(fjy0,ty);
353 fjz0 = _mm_add_pd(fjz0,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 if (gmx_mm_any_lt(rsq11,rcutoff2))
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
366 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
368 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_pd(velec,cutoff_mask);
372 velecsum = _mm_add_pd(velecsum,velec);
376 fscal = _mm_and_pd(fscal,cutoff_mask);
378 /* Calculate temporary vectorial force */
379 tx = _mm_mul_pd(fscal,dx11);
380 ty = _mm_mul_pd(fscal,dy11);
381 tz = _mm_mul_pd(fscal,dz11);
383 /* Update vectorial force */
384 fix1 = _mm_add_pd(fix1,tx);
385 fiy1 = _mm_add_pd(fiy1,ty);
386 fiz1 = _mm_add_pd(fiz1,tz);
388 fjx1 = _mm_add_pd(fjx1,tx);
389 fjy1 = _mm_add_pd(fjy1,ty);
390 fjz1 = _mm_add_pd(fjz1,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq12,rcutoff2))
401 /* REACTION-FIELD ELECTROSTATICS */
402 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
403 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
405 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm_and_pd(velec,cutoff_mask);
409 velecsum = _mm_add_pd(velecsum,velec);
413 fscal = _mm_and_pd(fscal,cutoff_mask);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_pd(fscal,dx12);
417 ty = _mm_mul_pd(fscal,dy12);
418 tz = _mm_mul_pd(fscal,dz12);
420 /* Update vectorial force */
421 fix1 = _mm_add_pd(fix1,tx);
422 fiy1 = _mm_add_pd(fiy1,ty);
423 fiz1 = _mm_add_pd(fiz1,tz);
425 fjx2 = _mm_add_pd(fjx2,tx);
426 fjy2 = _mm_add_pd(fjy2,ty);
427 fjz2 = _mm_add_pd(fjz2,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 if (gmx_mm_any_lt(rsq13,rcutoff2))
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
440 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
442 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
444 /* Update potential sum for this i atom from the interaction with this j atom. */
445 velec = _mm_and_pd(velec,cutoff_mask);
446 velecsum = _mm_add_pd(velecsum,velec);
450 fscal = _mm_and_pd(fscal,cutoff_mask);
452 /* Calculate temporary vectorial force */
453 tx = _mm_mul_pd(fscal,dx13);
454 ty = _mm_mul_pd(fscal,dy13);
455 tz = _mm_mul_pd(fscal,dz13);
457 /* Update vectorial force */
458 fix1 = _mm_add_pd(fix1,tx);
459 fiy1 = _mm_add_pd(fiy1,ty);
460 fiz1 = _mm_add_pd(fiz1,tz);
462 fjx3 = _mm_add_pd(fjx3,tx);
463 fjy3 = _mm_add_pd(fjy3,ty);
464 fjz3 = _mm_add_pd(fjz3,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 if (gmx_mm_any_lt(rsq21,rcutoff2))
475 /* REACTION-FIELD ELECTROSTATICS */
476 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
477 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
479 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velec = _mm_and_pd(velec,cutoff_mask);
483 velecsum = _mm_add_pd(velecsum,velec);
487 fscal = _mm_and_pd(fscal,cutoff_mask);
489 /* Calculate temporary vectorial force */
490 tx = _mm_mul_pd(fscal,dx21);
491 ty = _mm_mul_pd(fscal,dy21);
492 tz = _mm_mul_pd(fscal,dz21);
494 /* Update vectorial force */
495 fix2 = _mm_add_pd(fix2,tx);
496 fiy2 = _mm_add_pd(fiy2,ty);
497 fiz2 = _mm_add_pd(fiz2,tz);
499 fjx1 = _mm_add_pd(fjx1,tx);
500 fjy1 = _mm_add_pd(fjy1,ty);
501 fjz1 = _mm_add_pd(fjz1,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 if (gmx_mm_any_lt(rsq22,rcutoff2))
512 /* REACTION-FIELD ELECTROSTATICS */
513 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
514 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
516 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velec = _mm_and_pd(velec,cutoff_mask);
520 velecsum = _mm_add_pd(velecsum,velec);
524 fscal = _mm_and_pd(fscal,cutoff_mask);
526 /* Calculate temporary vectorial force */
527 tx = _mm_mul_pd(fscal,dx22);
528 ty = _mm_mul_pd(fscal,dy22);
529 tz = _mm_mul_pd(fscal,dz22);
531 /* Update vectorial force */
532 fix2 = _mm_add_pd(fix2,tx);
533 fiy2 = _mm_add_pd(fiy2,ty);
534 fiz2 = _mm_add_pd(fiz2,tz);
536 fjx2 = _mm_add_pd(fjx2,tx);
537 fjy2 = _mm_add_pd(fjy2,ty);
538 fjz2 = _mm_add_pd(fjz2,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 if (gmx_mm_any_lt(rsq23,rcutoff2))
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
551 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
553 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_and_pd(velec,cutoff_mask);
557 velecsum = _mm_add_pd(velecsum,velec);
561 fscal = _mm_and_pd(fscal,cutoff_mask);
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_pd(fscal,dx23);
565 ty = _mm_mul_pd(fscal,dy23);
566 tz = _mm_mul_pd(fscal,dz23);
568 /* Update vectorial force */
569 fix2 = _mm_add_pd(fix2,tx);
570 fiy2 = _mm_add_pd(fiy2,ty);
571 fiz2 = _mm_add_pd(fiz2,tz);
573 fjx3 = _mm_add_pd(fjx3,tx);
574 fjy3 = _mm_add_pd(fjy3,ty);
575 fjz3 = _mm_add_pd(fjz3,tz);
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 if (gmx_mm_any_lt(rsq31,rcutoff2))
586 /* REACTION-FIELD ELECTROSTATICS */
587 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
588 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
590 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velec = _mm_and_pd(velec,cutoff_mask);
594 velecsum = _mm_add_pd(velecsum,velec);
598 fscal = _mm_and_pd(fscal,cutoff_mask);
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_pd(fscal,dx31);
602 ty = _mm_mul_pd(fscal,dy31);
603 tz = _mm_mul_pd(fscal,dz31);
605 /* Update vectorial force */
606 fix3 = _mm_add_pd(fix3,tx);
607 fiy3 = _mm_add_pd(fiy3,ty);
608 fiz3 = _mm_add_pd(fiz3,tz);
610 fjx1 = _mm_add_pd(fjx1,tx);
611 fjy1 = _mm_add_pd(fjy1,ty);
612 fjz1 = _mm_add_pd(fjz1,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq32,rcutoff2))
623 /* REACTION-FIELD ELECTROSTATICS */
624 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
625 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
627 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_and_pd(velec,cutoff_mask);
631 velecsum = _mm_add_pd(velecsum,velec);
635 fscal = _mm_and_pd(fscal,cutoff_mask);
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx32);
639 ty = _mm_mul_pd(fscal,dy32);
640 tz = _mm_mul_pd(fscal,dz32);
642 /* Update vectorial force */
643 fix3 = _mm_add_pd(fix3,tx);
644 fiy3 = _mm_add_pd(fiy3,ty);
645 fiz3 = _mm_add_pd(fiz3,tz);
647 fjx2 = _mm_add_pd(fjx2,tx);
648 fjy2 = _mm_add_pd(fjy2,ty);
649 fjz2 = _mm_add_pd(fjz2,tz);
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 if (gmx_mm_any_lt(rsq33,rcutoff2))
660 /* REACTION-FIELD ELECTROSTATICS */
661 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
662 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
664 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm_and_pd(velec,cutoff_mask);
668 velecsum = _mm_add_pd(velecsum,velec);
672 fscal = _mm_and_pd(fscal,cutoff_mask);
674 /* Calculate temporary vectorial force */
675 tx = _mm_mul_pd(fscal,dx33);
676 ty = _mm_mul_pd(fscal,dy33);
677 tz = _mm_mul_pd(fscal,dz33);
679 /* Update vectorial force */
680 fix3 = _mm_add_pd(fix3,tx);
681 fiy3 = _mm_add_pd(fiy3,ty);
682 fiz3 = _mm_add_pd(fiz3,tz);
684 fjx3 = _mm_add_pd(fjx3,tx);
685 fjy3 = _mm_add_pd(fjy3,ty);
686 fjz3 = _mm_add_pd(fjz3,tz);
690 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);
692 /* Inner loop uses 386 flops */
699 j_coord_offsetA = DIM*jnrA;
701 /* load j atom coordinates */
702 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
703 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
704 &jy2,&jz2,&jx3,&jy3,&jz3);
706 /* Calculate displacement vector */
707 dx00 = _mm_sub_pd(ix0,jx0);
708 dy00 = _mm_sub_pd(iy0,jy0);
709 dz00 = _mm_sub_pd(iz0,jz0);
710 dx11 = _mm_sub_pd(ix1,jx1);
711 dy11 = _mm_sub_pd(iy1,jy1);
712 dz11 = _mm_sub_pd(iz1,jz1);
713 dx12 = _mm_sub_pd(ix1,jx2);
714 dy12 = _mm_sub_pd(iy1,jy2);
715 dz12 = _mm_sub_pd(iz1,jz2);
716 dx13 = _mm_sub_pd(ix1,jx3);
717 dy13 = _mm_sub_pd(iy1,jy3);
718 dz13 = _mm_sub_pd(iz1,jz3);
719 dx21 = _mm_sub_pd(ix2,jx1);
720 dy21 = _mm_sub_pd(iy2,jy1);
721 dz21 = _mm_sub_pd(iz2,jz1);
722 dx22 = _mm_sub_pd(ix2,jx2);
723 dy22 = _mm_sub_pd(iy2,jy2);
724 dz22 = _mm_sub_pd(iz2,jz2);
725 dx23 = _mm_sub_pd(ix2,jx3);
726 dy23 = _mm_sub_pd(iy2,jy3);
727 dz23 = _mm_sub_pd(iz2,jz3);
728 dx31 = _mm_sub_pd(ix3,jx1);
729 dy31 = _mm_sub_pd(iy3,jy1);
730 dz31 = _mm_sub_pd(iz3,jz1);
731 dx32 = _mm_sub_pd(ix3,jx2);
732 dy32 = _mm_sub_pd(iy3,jy2);
733 dz32 = _mm_sub_pd(iz3,jz2);
734 dx33 = _mm_sub_pd(ix3,jx3);
735 dy33 = _mm_sub_pd(iy3,jy3);
736 dz33 = _mm_sub_pd(iz3,jz3);
738 /* Calculate squared distance and things based on it */
739 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
740 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
741 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
742 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
743 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
744 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
745 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
746 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
747 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
748 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
750 rinv00 = gmx_mm_invsqrt_pd(rsq00);
751 rinv11 = gmx_mm_invsqrt_pd(rsq11);
752 rinv12 = gmx_mm_invsqrt_pd(rsq12);
753 rinv13 = gmx_mm_invsqrt_pd(rsq13);
754 rinv21 = gmx_mm_invsqrt_pd(rsq21);
755 rinv22 = gmx_mm_invsqrt_pd(rsq22);
756 rinv23 = gmx_mm_invsqrt_pd(rsq23);
757 rinv31 = gmx_mm_invsqrt_pd(rsq31);
758 rinv32 = gmx_mm_invsqrt_pd(rsq32);
759 rinv33 = gmx_mm_invsqrt_pd(rsq33);
761 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
762 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
763 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
764 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
765 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
766 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
767 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
768 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
769 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
770 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
772 fjx0 = _mm_setzero_pd();
773 fjy0 = _mm_setzero_pd();
774 fjz0 = _mm_setzero_pd();
775 fjx1 = _mm_setzero_pd();
776 fjy1 = _mm_setzero_pd();
777 fjz1 = _mm_setzero_pd();
778 fjx2 = _mm_setzero_pd();
779 fjy2 = _mm_setzero_pd();
780 fjz2 = _mm_setzero_pd();
781 fjx3 = _mm_setzero_pd();
782 fjy3 = _mm_setzero_pd();
783 fjz3 = _mm_setzero_pd();
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 if (gmx_mm_any_lt(rsq00,rcutoff2))
792 r00 = _mm_mul_pd(rsq00,rinv00);
794 /* LENNARD-JONES DISPERSION/REPULSION */
796 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
797 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
798 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
799 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
800 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
802 d = _mm_sub_pd(r00,rswitch);
803 d = _mm_max_pd(d,_mm_setzero_pd());
804 d2 = _mm_mul_pd(d,d);
805 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)))))));
807 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
809 /* Evaluate switch function */
810 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
811 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
812 vvdw = _mm_mul_pd(vvdw,sw);
813 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
815 /* Update potential sum for this i atom from the interaction with this j atom. */
816 vvdw = _mm_and_pd(vvdw,cutoff_mask);
817 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
818 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
822 fscal = _mm_and_pd(fscal,cutoff_mask);
824 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
826 /* Calculate temporary vectorial force */
827 tx = _mm_mul_pd(fscal,dx00);
828 ty = _mm_mul_pd(fscal,dy00);
829 tz = _mm_mul_pd(fscal,dz00);
831 /* Update vectorial force */
832 fix0 = _mm_add_pd(fix0,tx);
833 fiy0 = _mm_add_pd(fiy0,ty);
834 fiz0 = _mm_add_pd(fiz0,tz);
836 fjx0 = _mm_add_pd(fjx0,tx);
837 fjy0 = _mm_add_pd(fjy0,ty);
838 fjz0 = _mm_add_pd(fjz0,tz);
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 if (gmx_mm_any_lt(rsq11,rcutoff2))
849 /* REACTION-FIELD ELECTROSTATICS */
850 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
851 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
853 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
855 /* Update potential sum for this i atom from the interaction with this j atom. */
856 velec = _mm_and_pd(velec,cutoff_mask);
857 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
858 velecsum = _mm_add_pd(velecsum,velec);
862 fscal = _mm_and_pd(fscal,cutoff_mask);
864 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
866 /* Calculate temporary vectorial force */
867 tx = _mm_mul_pd(fscal,dx11);
868 ty = _mm_mul_pd(fscal,dy11);
869 tz = _mm_mul_pd(fscal,dz11);
871 /* Update vectorial force */
872 fix1 = _mm_add_pd(fix1,tx);
873 fiy1 = _mm_add_pd(fiy1,ty);
874 fiz1 = _mm_add_pd(fiz1,tz);
876 fjx1 = _mm_add_pd(fjx1,tx);
877 fjy1 = _mm_add_pd(fjy1,ty);
878 fjz1 = _mm_add_pd(fjz1,tz);
882 /**************************
883 * CALCULATE INTERACTIONS *
884 **************************/
886 if (gmx_mm_any_lt(rsq12,rcutoff2))
889 /* REACTION-FIELD ELECTROSTATICS */
890 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
891 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
893 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm_and_pd(velec,cutoff_mask);
897 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
898 velecsum = _mm_add_pd(velecsum,velec);
902 fscal = _mm_and_pd(fscal,cutoff_mask);
904 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_pd(fscal,dx12);
908 ty = _mm_mul_pd(fscal,dy12);
909 tz = _mm_mul_pd(fscal,dz12);
911 /* Update vectorial force */
912 fix1 = _mm_add_pd(fix1,tx);
913 fiy1 = _mm_add_pd(fiy1,ty);
914 fiz1 = _mm_add_pd(fiz1,tz);
916 fjx2 = _mm_add_pd(fjx2,tx);
917 fjy2 = _mm_add_pd(fjy2,ty);
918 fjz2 = _mm_add_pd(fjz2,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm_any_lt(rsq13,rcutoff2))
929 /* REACTION-FIELD ELECTROSTATICS */
930 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
931 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
933 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm_and_pd(velec,cutoff_mask);
937 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
938 velecsum = _mm_add_pd(velecsum,velec);
942 fscal = _mm_and_pd(fscal,cutoff_mask);
944 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
946 /* Calculate temporary vectorial force */
947 tx = _mm_mul_pd(fscal,dx13);
948 ty = _mm_mul_pd(fscal,dy13);
949 tz = _mm_mul_pd(fscal,dz13);
951 /* Update vectorial force */
952 fix1 = _mm_add_pd(fix1,tx);
953 fiy1 = _mm_add_pd(fiy1,ty);
954 fiz1 = _mm_add_pd(fiz1,tz);
956 fjx3 = _mm_add_pd(fjx3,tx);
957 fjy3 = _mm_add_pd(fjy3,ty);
958 fjz3 = _mm_add_pd(fjz3,tz);
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_mm_any_lt(rsq21,rcutoff2))
969 /* REACTION-FIELD ELECTROSTATICS */
970 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
971 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
973 cutoff_mask = _mm_cmplt_pd(rsq21,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 /* Calculate temporary vectorial force */
987 tx = _mm_mul_pd(fscal,dx21);
988 ty = _mm_mul_pd(fscal,dy21);
989 tz = _mm_mul_pd(fscal,dz21);
991 /* Update vectorial force */
992 fix2 = _mm_add_pd(fix2,tx);
993 fiy2 = _mm_add_pd(fiy2,ty);
994 fiz2 = _mm_add_pd(fiz2,tz);
996 fjx1 = _mm_add_pd(fjx1,tx);
997 fjy1 = _mm_add_pd(fjy1,ty);
998 fjz1 = _mm_add_pd(fjz1,tz);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 if (gmx_mm_any_lt(rsq22,rcutoff2))
1009 /* REACTION-FIELD ELECTROSTATICS */
1010 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1011 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1013 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm_and_pd(velec,cutoff_mask);
1017 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1018 velecsum = _mm_add_pd(velecsum,velec);
1022 fscal = _mm_and_pd(fscal,cutoff_mask);
1024 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_pd(fscal,dx22);
1028 ty = _mm_mul_pd(fscal,dy22);
1029 tz = _mm_mul_pd(fscal,dz22);
1031 /* Update vectorial force */
1032 fix2 = _mm_add_pd(fix2,tx);
1033 fiy2 = _mm_add_pd(fiy2,ty);
1034 fiz2 = _mm_add_pd(fiz2,tz);
1036 fjx2 = _mm_add_pd(fjx2,tx);
1037 fjy2 = _mm_add_pd(fjy2,ty);
1038 fjz2 = _mm_add_pd(fjz2,tz);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 if (gmx_mm_any_lt(rsq23,rcutoff2))
1049 /* REACTION-FIELD ELECTROSTATICS */
1050 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1051 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1053 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1055 /* Update potential sum for this i atom from the interaction with this j atom. */
1056 velec = _mm_and_pd(velec,cutoff_mask);
1057 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1058 velecsum = _mm_add_pd(velecsum,velec);
1062 fscal = _mm_and_pd(fscal,cutoff_mask);
1064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_pd(fscal,dx23);
1068 ty = _mm_mul_pd(fscal,dy23);
1069 tz = _mm_mul_pd(fscal,dz23);
1071 /* Update vectorial force */
1072 fix2 = _mm_add_pd(fix2,tx);
1073 fiy2 = _mm_add_pd(fiy2,ty);
1074 fiz2 = _mm_add_pd(fiz2,tz);
1076 fjx3 = _mm_add_pd(fjx3,tx);
1077 fjy3 = _mm_add_pd(fjy3,ty);
1078 fjz3 = _mm_add_pd(fjz3,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq31,rcutoff2))
1089 /* REACTION-FIELD ELECTROSTATICS */
1090 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1091 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1093 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_and_pd(velec,cutoff_mask);
1097 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1098 velecsum = _mm_add_pd(velecsum,velec);
1102 fscal = _mm_and_pd(fscal,cutoff_mask);
1104 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1106 /* Calculate temporary vectorial force */
1107 tx = _mm_mul_pd(fscal,dx31);
1108 ty = _mm_mul_pd(fscal,dy31);
1109 tz = _mm_mul_pd(fscal,dz31);
1111 /* Update vectorial force */
1112 fix3 = _mm_add_pd(fix3,tx);
1113 fiy3 = _mm_add_pd(fiy3,ty);
1114 fiz3 = _mm_add_pd(fiz3,tz);
1116 fjx1 = _mm_add_pd(fjx1,tx);
1117 fjy1 = _mm_add_pd(fjy1,ty);
1118 fjz1 = _mm_add_pd(fjz1,tz);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 if (gmx_mm_any_lt(rsq32,rcutoff2))
1129 /* REACTION-FIELD ELECTROSTATICS */
1130 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1131 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1133 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1135 /* Update potential sum for this i atom from the interaction with this j atom. */
1136 velec = _mm_and_pd(velec,cutoff_mask);
1137 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1138 velecsum = _mm_add_pd(velecsum,velec);
1142 fscal = _mm_and_pd(fscal,cutoff_mask);
1144 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1146 /* Calculate temporary vectorial force */
1147 tx = _mm_mul_pd(fscal,dx32);
1148 ty = _mm_mul_pd(fscal,dy32);
1149 tz = _mm_mul_pd(fscal,dz32);
1151 /* Update vectorial force */
1152 fix3 = _mm_add_pd(fix3,tx);
1153 fiy3 = _mm_add_pd(fiy3,ty);
1154 fiz3 = _mm_add_pd(fiz3,tz);
1156 fjx2 = _mm_add_pd(fjx2,tx);
1157 fjy2 = _mm_add_pd(fjy2,ty);
1158 fjz2 = _mm_add_pd(fjz2,tz);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 if (gmx_mm_any_lt(rsq33,rcutoff2))
1169 /* REACTION-FIELD ELECTROSTATICS */
1170 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1171 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1173 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1175 /* Update potential sum for this i atom from the interaction with this j atom. */
1176 velec = _mm_and_pd(velec,cutoff_mask);
1177 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1178 velecsum = _mm_add_pd(velecsum,velec);
1182 fscal = _mm_and_pd(fscal,cutoff_mask);
1184 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1186 /* Calculate temporary vectorial force */
1187 tx = _mm_mul_pd(fscal,dx33);
1188 ty = _mm_mul_pd(fscal,dy33);
1189 tz = _mm_mul_pd(fscal,dz33);
1191 /* Update vectorial force */
1192 fix3 = _mm_add_pd(fix3,tx);
1193 fiy3 = _mm_add_pd(fiy3,ty);
1194 fiz3 = _mm_add_pd(fiz3,tz);
1196 fjx3 = _mm_add_pd(fjx3,tx);
1197 fjy3 = _mm_add_pd(fjy3,ty);
1198 fjz3 = _mm_add_pd(fjz3,tz);
1202 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1204 /* Inner loop uses 386 flops */
1207 /* End of innermost loop */
1209 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1210 f+i_coord_offset,fshift+i_shift_offset);
1213 /* Update potential energies */
1214 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1215 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1217 /* Increment number of inner iterations */
1218 inneriter += j_index_end - j_index_start;
1220 /* Outer loop uses 26 flops */
1223 /* Increment number of outer iterations */
1226 /* Update outer/inner flops */
1228 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*386);
1231 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1232 * Electrostatics interaction: ReactionField
1233 * VdW interaction: LennardJones
1234 * Geometry: Water4-Water4
1235 * Calculate force/pot: Force
1238 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1239 (t_nblist * gmx_restrict nlist,
1240 rvec * gmx_restrict xx,
1241 rvec * gmx_restrict ff,
1242 t_forcerec * gmx_restrict fr,
1243 t_mdatoms * gmx_restrict mdatoms,
1244 nb_kernel_data_t * gmx_restrict kernel_data,
1245 t_nrnb * gmx_restrict nrnb)
1247 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1248 * just 0 for non-waters.
1249 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1250 * jnr indices corresponding to data put in the four positions in the SIMD register.
1252 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1253 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1255 int j_coord_offsetA,j_coord_offsetB;
1256 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1257 real rcutoff_scalar;
1258 real *shiftvec,*fshift,*x,*f;
1259 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1261 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1263 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1265 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1267 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1268 int vdwjidx0A,vdwjidx0B;
1269 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1270 int vdwjidx1A,vdwjidx1B;
1271 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1272 int vdwjidx2A,vdwjidx2B;
1273 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1274 int vdwjidx3A,vdwjidx3B;
1275 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1276 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1277 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1278 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1279 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1280 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1281 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1282 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1283 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1284 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1285 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1286 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1289 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1292 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1293 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1294 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1295 real rswitch_scalar,d_scalar;
1296 __m128d dummy_mask,cutoff_mask;
1297 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1298 __m128d one = _mm_set1_pd(1.0);
1299 __m128d two = _mm_set1_pd(2.0);
1305 jindex = nlist->jindex;
1307 shiftidx = nlist->shift;
1309 shiftvec = fr->shift_vec[0];
1310 fshift = fr->fshift[0];
1311 facel = _mm_set1_pd(fr->epsfac);
1312 charge = mdatoms->chargeA;
1313 krf = _mm_set1_pd(fr->ic->k_rf);
1314 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1315 crf = _mm_set1_pd(fr->ic->c_rf);
1316 nvdwtype = fr->ntype;
1317 vdwparam = fr->nbfp;
1318 vdwtype = mdatoms->typeA;
1320 /* Setup water-specific parameters */
1321 inr = nlist->iinr[0];
1322 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1323 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1324 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1325 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1327 jq1 = _mm_set1_pd(charge[inr+1]);
1328 jq2 = _mm_set1_pd(charge[inr+2]);
1329 jq3 = _mm_set1_pd(charge[inr+3]);
1330 vdwjidx0A = 2*vdwtype[inr+0];
1331 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1332 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1333 qq11 = _mm_mul_pd(iq1,jq1);
1334 qq12 = _mm_mul_pd(iq1,jq2);
1335 qq13 = _mm_mul_pd(iq1,jq3);
1336 qq21 = _mm_mul_pd(iq2,jq1);
1337 qq22 = _mm_mul_pd(iq2,jq2);
1338 qq23 = _mm_mul_pd(iq2,jq3);
1339 qq31 = _mm_mul_pd(iq3,jq1);
1340 qq32 = _mm_mul_pd(iq3,jq2);
1341 qq33 = _mm_mul_pd(iq3,jq3);
1343 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1344 rcutoff_scalar = fr->rcoulomb;
1345 rcutoff = _mm_set1_pd(rcutoff_scalar);
1346 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1348 rswitch_scalar = fr->rvdw_switch;
1349 rswitch = _mm_set1_pd(rswitch_scalar);
1350 /* Setup switch parameters */
1351 d_scalar = rcutoff_scalar-rswitch_scalar;
1352 d = _mm_set1_pd(d_scalar);
1353 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1354 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1355 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1356 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1357 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1358 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1360 /* Avoid stupid compiler warnings */
1362 j_coord_offsetA = 0;
1363 j_coord_offsetB = 0;
1368 /* Start outer loop over neighborlists */
1369 for(iidx=0; iidx<nri; iidx++)
1371 /* Load shift vector for this list */
1372 i_shift_offset = DIM*shiftidx[iidx];
1374 /* Load limits for loop over neighbors */
1375 j_index_start = jindex[iidx];
1376 j_index_end = jindex[iidx+1];
1378 /* Get outer coordinate index */
1380 i_coord_offset = DIM*inr;
1382 /* Load i particle coords and add shift vector */
1383 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1384 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1386 fix0 = _mm_setzero_pd();
1387 fiy0 = _mm_setzero_pd();
1388 fiz0 = _mm_setzero_pd();
1389 fix1 = _mm_setzero_pd();
1390 fiy1 = _mm_setzero_pd();
1391 fiz1 = _mm_setzero_pd();
1392 fix2 = _mm_setzero_pd();
1393 fiy2 = _mm_setzero_pd();
1394 fiz2 = _mm_setzero_pd();
1395 fix3 = _mm_setzero_pd();
1396 fiy3 = _mm_setzero_pd();
1397 fiz3 = _mm_setzero_pd();
1399 /* Start inner kernel loop */
1400 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1403 /* Get j neighbor index, and coordinate index */
1405 jnrB = jjnr[jidx+1];
1406 j_coord_offsetA = DIM*jnrA;
1407 j_coord_offsetB = DIM*jnrB;
1409 /* load j atom coordinates */
1410 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1411 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1412 &jy2,&jz2,&jx3,&jy3,&jz3);
1414 /* Calculate displacement vector */
1415 dx00 = _mm_sub_pd(ix0,jx0);
1416 dy00 = _mm_sub_pd(iy0,jy0);
1417 dz00 = _mm_sub_pd(iz0,jz0);
1418 dx11 = _mm_sub_pd(ix1,jx1);
1419 dy11 = _mm_sub_pd(iy1,jy1);
1420 dz11 = _mm_sub_pd(iz1,jz1);
1421 dx12 = _mm_sub_pd(ix1,jx2);
1422 dy12 = _mm_sub_pd(iy1,jy2);
1423 dz12 = _mm_sub_pd(iz1,jz2);
1424 dx13 = _mm_sub_pd(ix1,jx3);
1425 dy13 = _mm_sub_pd(iy1,jy3);
1426 dz13 = _mm_sub_pd(iz1,jz3);
1427 dx21 = _mm_sub_pd(ix2,jx1);
1428 dy21 = _mm_sub_pd(iy2,jy1);
1429 dz21 = _mm_sub_pd(iz2,jz1);
1430 dx22 = _mm_sub_pd(ix2,jx2);
1431 dy22 = _mm_sub_pd(iy2,jy2);
1432 dz22 = _mm_sub_pd(iz2,jz2);
1433 dx23 = _mm_sub_pd(ix2,jx3);
1434 dy23 = _mm_sub_pd(iy2,jy3);
1435 dz23 = _mm_sub_pd(iz2,jz3);
1436 dx31 = _mm_sub_pd(ix3,jx1);
1437 dy31 = _mm_sub_pd(iy3,jy1);
1438 dz31 = _mm_sub_pd(iz3,jz1);
1439 dx32 = _mm_sub_pd(ix3,jx2);
1440 dy32 = _mm_sub_pd(iy3,jy2);
1441 dz32 = _mm_sub_pd(iz3,jz2);
1442 dx33 = _mm_sub_pd(ix3,jx3);
1443 dy33 = _mm_sub_pd(iy3,jy3);
1444 dz33 = _mm_sub_pd(iz3,jz3);
1446 /* Calculate squared distance and things based on it */
1447 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1448 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1449 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1450 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1451 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1452 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1453 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1454 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1455 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1456 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1458 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1459 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1460 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1461 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1462 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1463 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1464 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1465 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1466 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1467 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1469 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1470 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1471 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1472 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1473 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1474 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1475 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1476 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1477 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1478 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1480 fjx0 = _mm_setzero_pd();
1481 fjy0 = _mm_setzero_pd();
1482 fjz0 = _mm_setzero_pd();
1483 fjx1 = _mm_setzero_pd();
1484 fjy1 = _mm_setzero_pd();
1485 fjz1 = _mm_setzero_pd();
1486 fjx2 = _mm_setzero_pd();
1487 fjy2 = _mm_setzero_pd();
1488 fjz2 = _mm_setzero_pd();
1489 fjx3 = _mm_setzero_pd();
1490 fjy3 = _mm_setzero_pd();
1491 fjz3 = _mm_setzero_pd();
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 if (gmx_mm_any_lt(rsq00,rcutoff2))
1500 r00 = _mm_mul_pd(rsq00,rinv00);
1502 /* LENNARD-JONES DISPERSION/REPULSION */
1504 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1505 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1506 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1507 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1508 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1510 d = _mm_sub_pd(r00,rswitch);
1511 d = _mm_max_pd(d,_mm_setzero_pd());
1512 d2 = _mm_mul_pd(d,d);
1513 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)))))));
1515 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1517 /* Evaluate switch function */
1518 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1519 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1520 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1524 fscal = _mm_and_pd(fscal,cutoff_mask);
1526 /* Calculate temporary vectorial force */
1527 tx = _mm_mul_pd(fscal,dx00);
1528 ty = _mm_mul_pd(fscal,dy00);
1529 tz = _mm_mul_pd(fscal,dz00);
1531 /* Update vectorial force */
1532 fix0 = _mm_add_pd(fix0,tx);
1533 fiy0 = _mm_add_pd(fiy0,ty);
1534 fiz0 = _mm_add_pd(fiz0,tz);
1536 fjx0 = _mm_add_pd(fjx0,tx);
1537 fjy0 = _mm_add_pd(fjy0,ty);
1538 fjz0 = _mm_add_pd(fjz0,tz);
1542 /**************************
1543 * CALCULATE INTERACTIONS *
1544 **************************/
1546 if (gmx_mm_any_lt(rsq11,rcutoff2))
1549 /* REACTION-FIELD ELECTROSTATICS */
1550 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1552 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1556 fscal = _mm_and_pd(fscal,cutoff_mask);
1558 /* Calculate temporary vectorial force */
1559 tx = _mm_mul_pd(fscal,dx11);
1560 ty = _mm_mul_pd(fscal,dy11);
1561 tz = _mm_mul_pd(fscal,dz11);
1563 /* Update vectorial force */
1564 fix1 = _mm_add_pd(fix1,tx);
1565 fiy1 = _mm_add_pd(fiy1,ty);
1566 fiz1 = _mm_add_pd(fiz1,tz);
1568 fjx1 = _mm_add_pd(fjx1,tx);
1569 fjy1 = _mm_add_pd(fjy1,ty);
1570 fjz1 = _mm_add_pd(fjz1,tz);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 if (gmx_mm_any_lt(rsq12,rcutoff2))
1581 /* REACTION-FIELD ELECTROSTATICS */
1582 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1584 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1588 fscal = _mm_and_pd(fscal,cutoff_mask);
1590 /* Calculate temporary vectorial force */
1591 tx = _mm_mul_pd(fscal,dx12);
1592 ty = _mm_mul_pd(fscal,dy12);
1593 tz = _mm_mul_pd(fscal,dz12);
1595 /* Update vectorial force */
1596 fix1 = _mm_add_pd(fix1,tx);
1597 fiy1 = _mm_add_pd(fiy1,ty);
1598 fiz1 = _mm_add_pd(fiz1,tz);
1600 fjx2 = _mm_add_pd(fjx2,tx);
1601 fjy2 = _mm_add_pd(fjy2,ty);
1602 fjz2 = _mm_add_pd(fjz2,tz);
1606 /**************************
1607 * CALCULATE INTERACTIONS *
1608 **************************/
1610 if (gmx_mm_any_lt(rsq13,rcutoff2))
1613 /* REACTION-FIELD ELECTROSTATICS */
1614 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1616 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1620 fscal = _mm_and_pd(fscal,cutoff_mask);
1622 /* Calculate temporary vectorial force */
1623 tx = _mm_mul_pd(fscal,dx13);
1624 ty = _mm_mul_pd(fscal,dy13);
1625 tz = _mm_mul_pd(fscal,dz13);
1627 /* Update vectorial force */
1628 fix1 = _mm_add_pd(fix1,tx);
1629 fiy1 = _mm_add_pd(fiy1,ty);
1630 fiz1 = _mm_add_pd(fiz1,tz);
1632 fjx3 = _mm_add_pd(fjx3,tx);
1633 fjy3 = _mm_add_pd(fjy3,ty);
1634 fjz3 = _mm_add_pd(fjz3,tz);
1638 /**************************
1639 * CALCULATE INTERACTIONS *
1640 **************************/
1642 if (gmx_mm_any_lt(rsq21,rcutoff2))
1645 /* REACTION-FIELD ELECTROSTATICS */
1646 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1648 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1652 fscal = _mm_and_pd(fscal,cutoff_mask);
1654 /* Calculate temporary vectorial force */
1655 tx = _mm_mul_pd(fscal,dx21);
1656 ty = _mm_mul_pd(fscal,dy21);
1657 tz = _mm_mul_pd(fscal,dz21);
1659 /* Update vectorial force */
1660 fix2 = _mm_add_pd(fix2,tx);
1661 fiy2 = _mm_add_pd(fiy2,ty);
1662 fiz2 = _mm_add_pd(fiz2,tz);
1664 fjx1 = _mm_add_pd(fjx1,tx);
1665 fjy1 = _mm_add_pd(fjy1,ty);
1666 fjz1 = _mm_add_pd(fjz1,tz);
1670 /**************************
1671 * CALCULATE INTERACTIONS *
1672 **************************/
1674 if (gmx_mm_any_lt(rsq22,rcutoff2))
1677 /* REACTION-FIELD ELECTROSTATICS */
1678 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1680 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1684 fscal = _mm_and_pd(fscal,cutoff_mask);
1686 /* Calculate temporary vectorial force */
1687 tx = _mm_mul_pd(fscal,dx22);
1688 ty = _mm_mul_pd(fscal,dy22);
1689 tz = _mm_mul_pd(fscal,dz22);
1691 /* Update vectorial force */
1692 fix2 = _mm_add_pd(fix2,tx);
1693 fiy2 = _mm_add_pd(fiy2,ty);
1694 fiz2 = _mm_add_pd(fiz2,tz);
1696 fjx2 = _mm_add_pd(fjx2,tx);
1697 fjy2 = _mm_add_pd(fjy2,ty);
1698 fjz2 = _mm_add_pd(fjz2,tz);
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1706 if (gmx_mm_any_lt(rsq23,rcutoff2))
1709 /* REACTION-FIELD ELECTROSTATICS */
1710 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1712 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1716 fscal = _mm_and_pd(fscal,cutoff_mask);
1718 /* Calculate temporary vectorial force */
1719 tx = _mm_mul_pd(fscal,dx23);
1720 ty = _mm_mul_pd(fscal,dy23);
1721 tz = _mm_mul_pd(fscal,dz23);
1723 /* Update vectorial force */
1724 fix2 = _mm_add_pd(fix2,tx);
1725 fiy2 = _mm_add_pd(fiy2,ty);
1726 fiz2 = _mm_add_pd(fiz2,tz);
1728 fjx3 = _mm_add_pd(fjx3,tx);
1729 fjy3 = _mm_add_pd(fjy3,ty);
1730 fjz3 = _mm_add_pd(fjz3,tz);
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1738 if (gmx_mm_any_lt(rsq31,rcutoff2))
1741 /* REACTION-FIELD ELECTROSTATICS */
1742 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1744 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1748 fscal = _mm_and_pd(fscal,cutoff_mask);
1750 /* Calculate temporary vectorial force */
1751 tx = _mm_mul_pd(fscal,dx31);
1752 ty = _mm_mul_pd(fscal,dy31);
1753 tz = _mm_mul_pd(fscal,dz31);
1755 /* Update vectorial force */
1756 fix3 = _mm_add_pd(fix3,tx);
1757 fiy3 = _mm_add_pd(fiy3,ty);
1758 fiz3 = _mm_add_pd(fiz3,tz);
1760 fjx1 = _mm_add_pd(fjx1,tx);
1761 fjy1 = _mm_add_pd(fjy1,ty);
1762 fjz1 = _mm_add_pd(fjz1,tz);
1766 /**************************
1767 * CALCULATE INTERACTIONS *
1768 **************************/
1770 if (gmx_mm_any_lt(rsq32,rcutoff2))
1773 /* REACTION-FIELD ELECTROSTATICS */
1774 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1776 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1780 fscal = _mm_and_pd(fscal,cutoff_mask);
1782 /* Calculate temporary vectorial force */
1783 tx = _mm_mul_pd(fscal,dx32);
1784 ty = _mm_mul_pd(fscal,dy32);
1785 tz = _mm_mul_pd(fscal,dz32);
1787 /* Update vectorial force */
1788 fix3 = _mm_add_pd(fix3,tx);
1789 fiy3 = _mm_add_pd(fiy3,ty);
1790 fiz3 = _mm_add_pd(fiz3,tz);
1792 fjx2 = _mm_add_pd(fjx2,tx);
1793 fjy2 = _mm_add_pd(fjy2,ty);
1794 fjz2 = _mm_add_pd(fjz2,tz);
1798 /**************************
1799 * CALCULATE INTERACTIONS *
1800 **************************/
1802 if (gmx_mm_any_lt(rsq33,rcutoff2))
1805 /* REACTION-FIELD ELECTROSTATICS */
1806 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1808 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1812 fscal = _mm_and_pd(fscal,cutoff_mask);
1814 /* Calculate temporary vectorial force */
1815 tx = _mm_mul_pd(fscal,dx33);
1816 ty = _mm_mul_pd(fscal,dy33);
1817 tz = _mm_mul_pd(fscal,dz33);
1819 /* Update vectorial force */
1820 fix3 = _mm_add_pd(fix3,tx);
1821 fiy3 = _mm_add_pd(fiy3,ty);
1822 fiz3 = _mm_add_pd(fiz3,tz);
1824 fjx3 = _mm_add_pd(fjx3,tx);
1825 fjy3 = _mm_add_pd(fjy3,ty);
1826 fjz3 = _mm_add_pd(fjz3,tz);
1830 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);
1832 /* Inner loop uses 329 flops */
1835 if(jidx<j_index_end)
1839 j_coord_offsetA = DIM*jnrA;
1841 /* load j atom coordinates */
1842 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1843 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1844 &jy2,&jz2,&jx3,&jy3,&jz3);
1846 /* Calculate displacement vector */
1847 dx00 = _mm_sub_pd(ix0,jx0);
1848 dy00 = _mm_sub_pd(iy0,jy0);
1849 dz00 = _mm_sub_pd(iz0,jz0);
1850 dx11 = _mm_sub_pd(ix1,jx1);
1851 dy11 = _mm_sub_pd(iy1,jy1);
1852 dz11 = _mm_sub_pd(iz1,jz1);
1853 dx12 = _mm_sub_pd(ix1,jx2);
1854 dy12 = _mm_sub_pd(iy1,jy2);
1855 dz12 = _mm_sub_pd(iz1,jz2);
1856 dx13 = _mm_sub_pd(ix1,jx3);
1857 dy13 = _mm_sub_pd(iy1,jy3);
1858 dz13 = _mm_sub_pd(iz1,jz3);
1859 dx21 = _mm_sub_pd(ix2,jx1);
1860 dy21 = _mm_sub_pd(iy2,jy1);
1861 dz21 = _mm_sub_pd(iz2,jz1);
1862 dx22 = _mm_sub_pd(ix2,jx2);
1863 dy22 = _mm_sub_pd(iy2,jy2);
1864 dz22 = _mm_sub_pd(iz2,jz2);
1865 dx23 = _mm_sub_pd(ix2,jx3);
1866 dy23 = _mm_sub_pd(iy2,jy3);
1867 dz23 = _mm_sub_pd(iz2,jz3);
1868 dx31 = _mm_sub_pd(ix3,jx1);
1869 dy31 = _mm_sub_pd(iy3,jy1);
1870 dz31 = _mm_sub_pd(iz3,jz1);
1871 dx32 = _mm_sub_pd(ix3,jx2);
1872 dy32 = _mm_sub_pd(iy3,jy2);
1873 dz32 = _mm_sub_pd(iz3,jz2);
1874 dx33 = _mm_sub_pd(ix3,jx3);
1875 dy33 = _mm_sub_pd(iy3,jy3);
1876 dz33 = _mm_sub_pd(iz3,jz3);
1878 /* Calculate squared distance and things based on it */
1879 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1880 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1881 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1882 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1883 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1884 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1885 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1886 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1887 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1888 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1890 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1891 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1892 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1893 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1894 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1895 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1896 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1897 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1898 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1899 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1901 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1902 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1903 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1904 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1905 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1906 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1907 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1908 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1909 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1910 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1912 fjx0 = _mm_setzero_pd();
1913 fjy0 = _mm_setzero_pd();
1914 fjz0 = _mm_setzero_pd();
1915 fjx1 = _mm_setzero_pd();
1916 fjy1 = _mm_setzero_pd();
1917 fjz1 = _mm_setzero_pd();
1918 fjx2 = _mm_setzero_pd();
1919 fjy2 = _mm_setzero_pd();
1920 fjz2 = _mm_setzero_pd();
1921 fjx3 = _mm_setzero_pd();
1922 fjy3 = _mm_setzero_pd();
1923 fjz3 = _mm_setzero_pd();
1925 /**************************
1926 * CALCULATE INTERACTIONS *
1927 **************************/
1929 if (gmx_mm_any_lt(rsq00,rcutoff2))
1932 r00 = _mm_mul_pd(rsq00,rinv00);
1934 /* LENNARD-JONES DISPERSION/REPULSION */
1936 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1937 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1938 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1939 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1940 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1942 d = _mm_sub_pd(r00,rswitch);
1943 d = _mm_max_pd(d,_mm_setzero_pd());
1944 d2 = _mm_mul_pd(d,d);
1945 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)))))));
1947 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1949 /* Evaluate switch function */
1950 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1951 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1952 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1956 fscal = _mm_and_pd(fscal,cutoff_mask);
1958 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1960 /* Calculate temporary vectorial force */
1961 tx = _mm_mul_pd(fscal,dx00);
1962 ty = _mm_mul_pd(fscal,dy00);
1963 tz = _mm_mul_pd(fscal,dz00);
1965 /* Update vectorial force */
1966 fix0 = _mm_add_pd(fix0,tx);
1967 fiy0 = _mm_add_pd(fiy0,ty);
1968 fiz0 = _mm_add_pd(fiz0,tz);
1970 fjx0 = _mm_add_pd(fjx0,tx);
1971 fjy0 = _mm_add_pd(fjy0,ty);
1972 fjz0 = _mm_add_pd(fjz0,tz);
1976 /**************************
1977 * CALCULATE INTERACTIONS *
1978 **************************/
1980 if (gmx_mm_any_lt(rsq11,rcutoff2))
1983 /* REACTION-FIELD ELECTROSTATICS */
1984 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1986 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1990 fscal = _mm_and_pd(fscal,cutoff_mask);
1992 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1994 /* Calculate temporary vectorial force */
1995 tx = _mm_mul_pd(fscal,dx11);
1996 ty = _mm_mul_pd(fscal,dy11);
1997 tz = _mm_mul_pd(fscal,dz11);
1999 /* Update vectorial force */
2000 fix1 = _mm_add_pd(fix1,tx);
2001 fiy1 = _mm_add_pd(fiy1,ty);
2002 fiz1 = _mm_add_pd(fiz1,tz);
2004 fjx1 = _mm_add_pd(fjx1,tx);
2005 fjy1 = _mm_add_pd(fjy1,ty);
2006 fjz1 = _mm_add_pd(fjz1,tz);
2010 /**************************
2011 * CALCULATE INTERACTIONS *
2012 **************************/
2014 if (gmx_mm_any_lt(rsq12,rcutoff2))
2017 /* REACTION-FIELD ELECTROSTATICS */
2018 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2020 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2024 fscal = _mm_and_pd(fscal,cutoff_mask);
2026 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2028 /* Calculate temporary vectorial force */
2029 tx = _mm_mul_pd(fscal,dx12);
2030 ty = _mm_mul_pd(fscal,dy12);
2031 tz = _mm_mul_pd(fscal,dz12);
2033 /* Update vectorial force */
2034 fix1 = _mm_add_pd(fix1,tx);
2035 fiy1 = _mm_add_pd(fiy1,ty);
2036 fiz1 = _mm_add_pd(fiz1,tz);
2038 fjx2 = _mm_add_pd(fjx2,tx);
2039 fjy2 = _mm_add_pd(fjy2,ty);
2040 fjz2 = _mm_add_pd(fjz2,tz);
2044 /**************************
2045 * CALCULATE INTERACTIONS *
2046 **************************/
2048 if (gmx_mm_any_lt(rsq13,rcutoff2))
2051 /* REACTION-FIELD ELECTROSTATICS */
2052 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
2054 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2058 fscal = _mm_and_pd(fscal,cutoff_mask);
2060 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2062 /* Calculate temporary vectorial force */
2063 tx = _mm_mul_pd(fscal,dx13);
2064 ty = _mm_mul_pd(fscal,dy13);
2065 tz = _mm_mul_pd(fscal,dz13);
2067 /* Update vectorial force */
2068 fix1 = _mm_add_pd(fix1,tx);
2069 fiy1 = _mm_add_pd(fiy1,ty);
2070 fiz1 = _mm_add_pd(fiz1,tz);
2072 fjx3 = _mm_add_pd(fjx3,tx);
2073 fjy3 = _mm_add_pd(fjy3,ty);
2074 fjz3 = _mm_add_pd(fjz3,tz);
2078 /**************************
2079 * CALCULATE INTERACTIONS *
2080 **************************/
2082 if (gmx_mm_any_lt(rsq21,rcutoff2))
2085 /* REACTION-FIELD ELECTROSTATICS */
2086 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2088 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2092 fscal = _mm_and_pd(fscal,cutoff_mask);
2094 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2096 /* Calculate temporary vectorial force */
2097 tx = _mm_mul_pd(fscal,dx21);
2098 ty = _mm_mul_pd(fscal,dy21);
2099 tz = _mm_mul_pd(fscal,dz21);
2101 /* Update vectorial force */
2102 fix2 = _mm_add_pd(fix2,tx);
2103 fiy2 = _mm_add_pd(fiy2,ty);
2104 fiz2 = _mm_add_pd(fiz2,tz);
2106 fjx1 = _mm_add_pd(fjx1,tx);
2107 fjy1 = _mm_add_pd(fjy1,ty);
2108 fjz1 = _mm_add_pd(fjz1,tz);
2112 /**************************
2113 * CALCULATE INTERACTIONS *
2114 **************************/
2116 if (gmx_mm_any_lt(rsq22,rcutoff2))
2119 /* REACTION-FIELD ELECTROSTATICS */
2120 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2122 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2126 fscal = _mm_and_pd(fscal,cutoff_mask);
2128 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2130 /* Calculate temporary vectorial force */
2131 tx = _mm_mul_pd(fscal,dx22);
2132 ty = _mm_mul_pd(fscal,dy22);
2133 tz = _mm_mul_pd(fscal,dz22);
2135 /* Update vectorial force */
2136 fix2 = _mm_add_pd(fix2,tx);
2137 fiy2 = _mm_add_pd(fiy2,ty);
2138 fiz2 = _mm_add_pd(fiz2,tz);
2140 fjx2 = _mm_add_pd(fjx2,tx);
2141 fjy2 = _mm_add_pd(fjy2,ty);
2142 fjz2 = _mm_add_pd(fjz2,tz);
2146 /**************************
2147 * CALCULATE INTERACTIONS *
2148 **************************/
2150 if (gmx_mm_any_lt(rsq23,rcutoff2))
2153 /* REACTION-FIELD ELECTROSTATICS */
2154 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2156 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2160 fscal = _mm_and_pd(fscal,cutoff_mask);
2162 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2164 /* Calculate temporary vectorial force */
2165 tx = _mm_mul_pd(fscal,dx23);
2166 ty = _mm_mul_pd(fscal,dy23);
2167 tz = _mm_mul_pd(fscal,dz23);
2169 /* Update vectorial force */
2170 fix2 = _mm_add_pd(fix2,tx);
2171 fiy2 = _mm_add_pd(fiy2,ty);
2172 fiz2 = _mm_add_pd(fiz2,tz);
2174 fjx3 = _mm_add_pd(fjx3,tx);
2175 fjy3 = _mm_add_pd(fjy3,ty);
2176 fjz3 = _mm_add_pd(fjz3,tz);
2180 /**************************
2181 * CALCULATE INTERACTIONS *
2182 **************************/
2184 if (gmx_mm_any_lt(rsq31,rcutoff2))
2187 /* REACTION-FIELD ELECTROSTATICS */
2188 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2190 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2194 fscal = _mm_and_pd(fscal,cutoff_mask);
2196 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2198 /* Calculate temporary vectorial force */
2199 tx = _mm_mul_pd(fscal,dx31);
2200 ty = _mm_mul_pd(fscal,dy31);
2201 tz = _mm_mul_pd(fscal,dz31);
2203 /* Update vectorial force */
2204 fix3 = _mm_add_pd(fix3,tx);
2205 fiy3 = _mm_add_pd(fiy3,ty);
2206 fiz3 = _mm_add_pd(fiz3,tz);
2208 fjx1 = _mm_add_pd(fjx1,tx);
2209 fjy1 = _mm_add_pd(fjy1,ty);
2210 fjz1 = _mm_add_pd(fjz1,tz);
2214 /**************************
2215 * CALCULATE INTERACTIONS *
2216 **************************/
2218 if (gmx_mm_any_lt(rsq32,rcutoff2))
2221 /* REACTION-FIELD ELECTROSTATICS */
2222 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2224 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2228 fscal = _mm_and_pd(fscal,cutoff_mask);
2230 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2232 /* Calculate temporary vectorial force */
2233 tx = _mm_mul_pd(fscal,dx32);
2234 ty = _mm_mul_pd(fscal,dy32);
2235 tz = _mm_mul_pd(fscal,dz32);
2237 /* Update vectorial force */
2238 fix3 = _mm_add_pd(fix3,tx);
2239 fiy3 = _mm_add_pd(fiy3,ty);
2240 fiz3 = _mm_add_pd(fiz3,tz);
2242 fjx2 = _mm_add_pd(fjx2,tx);
2243 fjy2 = _mm_add_pd(fjy2,ty);
2244 fjz2 = _mm_add_pd(fjz2,tz);
2248 /**************************
2249 * CALCULATE INTERACTIONS *
2250 **************************/
2252 if (gmx_mm_any_lt(rsq33,rcutoff2))
2255 /* REACTION-FIELD ELECTROSTATICS */
2256 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2258 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2262 fscal = _mm_and_pd(fscal,cutoff_mask);
2264 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2266 /* Calculate temporary vectorial force */
2267 tx = _mm_mul_pd(fscal,dx33);
2268 ty = _mm_mul_pd(fscal,dy33);
2269 tz = _mm_mul_pd(fscal,dz33);
2271 /* Update vectorial force */
2272 fix3 = _mm_add_pd(fix3,tx);
2273 fiy3 = _mm_add_pd(fiy3,ty);
2274 fiz3 = _mm_add_pd(fiz3,tz);
2276 fjx3 = _mm_add_pd(fjx3,tx);
2277 fjy3 = _mm_add_pd(fjy3,ty);
2278 fjz3 = _mm_add_pd(fjz3,tz);
2282 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2284 /* Inner loop uses 329 flops */
2287 /* End of innermost loop */
2289 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2290 f+i_coord_offset,fshift+i_shift_offset);
2292 /* Increment number of inner iterations */
2293 inneriter += j_index_end - j_index_start;
2295 /* Outer loop uses 24 flops */
2298 /* Increment number of outer iterations */
2301 /* Update outer/inner flops */
2303 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*329);