2 * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d 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;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 int vdwjidx1A,vdwjidx1B;
75 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
76 int vdwjidx2A,vdwjidx2B;
77 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
78 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
80 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
81 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
83 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
84 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
86 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
95 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
96 real rswitch_scalar,d_scalar;
97 __m128d dummy_mask,cutoff_mask;
98 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one = _mm_set1_pd(1.0);
100 __m128d two = _mm_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 krf = _mm_set1_pd(fr->ic->k_rf);
115 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
116 crf = _mm_set1_pd(fr->ic->c_rf);
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
124 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
125 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
126 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
128 jq0 = _mm_set1_pd(charge[inr+0]);
129 jq1 = _mm_set1_pd(charge[inr+1]);
130 jq2 = _mm_set1_pd(charge[inr+2]);
131 vdwjidx0A = 2*vdwtype[inr+0];
132 qq00 = _mm_mul_pd(iq0,jq0);
133 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
134 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
135 qq01 = _mm_mul_pd(iq0,jq1);
136 qq02 = _mm_mul_pd(iq0,jq2);
137 qq10 = _mm_mul_pd(iq1,jq0);
138 qq11 = _mm_mul_pd(iq1,jq1);
139 qq12 = _mm_mul_pd(iq1,jq2);
140 qq20 = _mm_mul_pd(iq2,jq0);
141 qq21 = _mm_mul_pd(iq2,jq1);
142 qq22 = _mm_mul_pd(iq2,jq2);
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar = fr->rcoulomb;
146 rcutoff = _mm_set1_pd(rcutoff_scalar);
147 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
149 rswitch_scalar = fr->rvdw_switch;
150 rswitch = _mm_set1_pd(rswitch_scalar);
151 /* Setup switch parameters */
152 d_scalar = rcutoff_scalar-rswitch_scalar;
153 d = _mm_set1_pd(d_scalar);
154 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
155 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
156 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
157 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
158 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
159 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
161 /* Avoid stupid compiler warnings */
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
187 fix0 = _mm_setzero_pd();
188 fiy0 = _mm_setzero_pd();
189 fiz0 = _mm_setzero_pd();
190 fix1 = _mm_setzero_pd();
191 fiy1 = _mm_setzero_pd();
192 fiz1 = _mm_setzero_pd();
193 fix2 = _mm_setzero_pd();
194 fiy2 = _mm_setzero_pd();
195 fiz2 = _mm_setzero_pd();
197 /* Reset potential sums */
198 velecsum = _mm_setzero_pd();
199 vvdwsum = _mm_setzero_pd();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
205 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
211 /* load j atom coordinates */
212 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
213 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_pd(ix0,jx0);
217 dy00 = _mm_sub_pd(iy0,jy0);
218 dz00 = _mm_sub_pd(iz0,jz0);
219 dx01 = _mm_sub_pd(ix0,jx1);
220 dy01 = _mm_sub_pd(iy0,jy1);
221 dz01 = _mm_sub_pd(iz0,jz1);
222 dx02 = _mm_sub_pd(ix0,jx2);
223 dy02 = _mm_sub_pd(iy0,jy2);
224 dz02 = _mm_sub_pd(iz0,jz2);
225 dx10 = _mm_sub_pd(ix1,jx0);
226 dy10 = _mm_sub_pd(iy1,jy0);
227 dz10 = _mm_sub_pd(iz1,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 dx20 = _mm_sub_pd(ix2,jx0);
235 dy20 = _mm_sub_pd(iy2,jy0);
236 dz20 = _mm_sub_pd(iz2,jz0);
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);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
246 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
247 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
248 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
249 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
250 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
251 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
252 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
253 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
255 rinv00 = gmx_mm_invsqrt_pd(rsq00);
256 rinv01 = gmx_mm_invsqrt_pd(rsq01);
257 rinv02 = gmx_mm_invsqrt_pd(rsq02);
258 rinv10 = gmx_mm_invsqrt_pd(rsq10);
259 rinv11 = gmx_mm_invsqrt_pd(rsq11);
260 rinv12 = gmx_mm_invsqrt_pd(rsq12);
261 rinv20 = gmx_mm_invsqrt_pd(rsq20);
262 rinv21 = gmx_mm_invsqrt_pd(rsq21);
263 rinv22 = gmx_mm_invsqrt_pd(rsq22);
265 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
266 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
267 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
268 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
269 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
270 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
271 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
272 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
273 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
275 fjx0 = _mm_setzero_pd();
276 fjy0 = _mm_setzero_pd();
277 fjz0 = _mm_setzero_pd();
278 fjx1 = _mm_setzero_pd();
279 fjy1 = _mm_setzero_pd();
280 fjz1 = _mm_setzero_pd();
281 fjx2 = _mm_setzero_pd();
282 fjy2 = _mm_setzero_pd();
283 fjz2 = _mm_setzero_pd();
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 if (gmx_mm_any_lt(rsq00,rcutoff2))
292 r00 = _mm_mul_pd(rsq00,rinv00);
294 /* REACTION-FIELD ELECTROSTATICS */
295 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
296 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
298 /* LENNARD-JONES DISPERSION/REPULSION */
300 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
301 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
302 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
303 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
304 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
306 d = _mm_sub_pd(r00,rswitch);
307 d = _mm_max_pd(d,_mm_setzero_pd());
308 d2 = _mm_mul_pd(d,d);
309 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)))))));
311 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
313 /* Evaluate switch function */
314 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
315 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
316 vvdw = _mm_mul_pd(vvdw,sw);
317 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velec = _mm_and_pd(velec,cutoff_mask);
321 velecsum = _mm_add_pd(velecsum,velec);
322 vvdw = _mm_and_pd(vvdw,cutoff_mask);
323 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
325 fscal = _mm_add_pd(felec,fvdw);
327 fscal = _mm_and_pd(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx00);
331 ty = _mm_mul_pd(fscal,dy00);
332 tz = _mm_mul_pd(fscal,dz00);
334 /* Update vectorial force */
335 fix0 = _mm_add_pd(fix0,tx);
336 fiy0 = _mm_add_pd(fiy0,ty);
337 fiz0 = _mm_add_pd(fiz0,tz);
339 fjx0 = _mm_add_pd(fjx0,tx);
340 fjy0 = _mm_add_pd(fjy0,ty);
341 fjz0 = _mm_add_pd(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq01,rcutoff2))
352 /* REACTION-FIELD ELECTROSTATICS */
353 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
354 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
356 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _mm_and_pd(velec,cutoff_mask);
360 velecsum = _mm_add_pd(velecsum,velec);
364 fscal = _mm_and_pd(fscal,cutoff_mask);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_pd(fscal,dx01);
368 ty = _mm_mul_pd(fscal,dy01);
369 tz = _mm_mul_pd(fscal,dz01);
371 /* Update vectorial force */
372 fix0 = _mm_add_pd(fix0,tx);
373 fiy0 = _mm_add_pd(fiy0,ty);
374 fiz0 = _mm_add_pd(fiz0,tz);
376 fjx1 = _mm_add_pd(fjx1,tx);
377 fjy1 = _mm_add_pd(fjy1,ty);
378 fjz1 = _mm_add_pd(fjz1,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq02,rcutoff2))
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
391 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
393 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_pd(velec,cutoff_mask);
397 velecsum = _mm_add_pd(velecsum,velec);
401 fscal = _mm_and_pd(fscal,cutoff_mask);
403 /* Calculate temporary vectorial force */
404 tx = _mm_mul_pd(fscal,dx02);
405 ty = _mm_mul_pd(fscal,dy02);
406 tz = _mm_mul_pd(fscal,dz02);
408 /* Update vectorial force */
409 fix0 = _mm_add_pd(fix0,tx);
410 fiy0 = _mm_add_pd(fiy0,ty);
411 fiz0 = _mm_add_pd(fiz0,tz);
413 fjx2 = _mm_add_pd(fjx2,tx);
414 fjy2 = _mm_add_pd(fjy2,ty);
415 fjz2 = _mm_add_pd(fjz2,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 if (gmx_mm_any_lt(rsq10,rcutoff2))
426 /* REACTION-FIELD ELECTROSTATICS */
427 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
428 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
430 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm_and_pd(velec,cutoff_mask);
434 velecsum = _mm_add_pd(velecsum,velec);
438 fscal = _mm_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_pd(fscal,dx10);
442 ty = _mm_mul_pd(fscal,dy10);
443 tz = _mm_mul_pd(fscal,dz10);
445 /* Update vectorial force */
446 fix1 = _mm_add_pd(fix1,tx);
447 fiy1 = _mm_add_pd(fiy1,ty);
448 fiz1 = _mm_add_pd(fiz1,tz);
450 fjx0 = _mm_add_pd(fjx0,tx);
451 fjy0 = _mm_add_pd(fjy0,ty);
452 fjz0 = _mm_add_pd(fjz0,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq11,rcutoff2))
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
465 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
467 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _mm_and_pd(velec,cutoff_mask);
471 velecsum = _mm_add_pd(velecsum,velec);
475 fscal = _mm_and_pd(fscal,cutoff_mask);
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx11);
479 ty = _mm_mul_pd(fscal,dy11);
480 tz = _mm_mul_pd(fscal,dz11);
482 /* Update vectorial force */
483 fix1 = _mm_add_pd(fix1,tx);
484 fiy1 = _mm_add_pd(fiy1,ty);
485 fiz1 = _mm_add_pd(fiz1,tz);
487 fjx1 = _mm_add_pd(fjx1,tx);
488 fjy1 = _mm_add_pd(fjy1,ty);
489 fjz1 = _mm_add_pd(fjz1,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 if (gmx_mm_any_lt(rsq12,rcutoff2))
500 /* REACTION-FIELD ELECTROSTATICS */
501 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
502 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
504 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velec = _mm_and_pd(velec,cutoff_mask);
508 velecsum = _mm_add_pd(velecsum,velec);
512 fscal = _mm_and_pd(fscal,cutoff_mask);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_pd(fscal,dx12);
516 ty = _mm_mul_pd(fscal,dy12);
517 tz = _mm_mul_pd(fscal,dz12);
519 /* Update vectorial force */
520 fix1 = _mm_add_pd(fix1,tx);
521 fiy1 = _mm_add_pd(fiy1,ty);
522 fiz1 = _mm_add_pd(fiz1,tz);
524 fjx2 = _mm_add_pd(fjx2,tx);
525 fjy2 = _mm_add_pd(fjy2,ty);
526 fjz2 = _mm_add_pd(fjz2,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_mm_any_lt(rsq20,rcutoff2))
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
539 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
541 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velec = _mm_and_pd(velec,cutoff_mask);
545 velecsum = _mm_add_pd(velecsum,velec);
549 fscal = _mm_and_pd(fscal,cutoff_mask);
551 /* Calculate temporary vectorial force */
552 tx = _mm_mul_pd(fscal,dx20);
553 ty = _mm_mul_pd(fscal,dy20);
554 tz = _mm_mul_pd(fscal,dz20);
556 /* Update vectorial force */
557 fix2 = _mm_add_pd(fix2,tx);
558 fiy2 = _mm_add_pd(fiy2,ty);
559 fiz2 = _mm_add_pd(fiz2,tz);
561 fjx0 = _mm_add_pd(fjx0,tx);
562 fjy0 = _mm_add_pd(fjy0,ty);
563 fjz0 = _mm_add_pd(fjz0,tz);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_mm_any_lt(rsq21,rcutoff2))
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
576 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
578 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _mm_and_pd(velec,cutoff_mask);
582 velecsum = _mm_add_pd(velecsum,velec);
586 fscal = _mm_and_pd(fscal,cutoff_mask);
588 /* Calculate temporary vectorial force */
589 tx = _mm_mul_pd(fscal,dx21);
590 ty = _mm_mul_pd(fscal,dy21);
591 tz = _mm_mul_pd(fscal,dz21);
593 /* Update vectorial force */
594 fix2 = _mm_add_pd(fix2,tx);
595 fiy2 = _mm_add_pd(fiy2,ty);
596 fiz2 = _mm_add_pd(fiz2,tz);
598 fjx1 = _mm_add_pd(fjx1,tx);
599 fjy1 = _mm_add_pd(fjy1,ty);
600 fjz1 = _mm_add_pd(fjz1,tz);
604 /**************************
605 * CALCULATE INTERACTIONS *
606 **************************/
608 if (gmx_mm_any_lt(rsq22,rcutoff2))
611 /* REACTION-FIELD ELECTROSTATICS */
612 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
613 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
615 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velec = _mm_and_pd(velec,cutoff_mask);
619 velecsum = _mm_add_pd(velecsum,velec);
623 fscal = _mm_and_pd(fscal,cutoff_mask);
625 /* Calculate temporary vectorial force */
626 tx = _mm_mul_pd(fscal,dx22);
627 ty = _mm_mul_pd(fscal,dy22);
628 tz = _mm_mul_pd(fscal,dz22);
630 /* Update vectorial force */
631 fix2 = _mm_add_pd(fix2,tx);
632 fiy2 = _mm_add_pd(fiy2,ty);
633 fiz2 = _mm_add_pd(fiz2,tz);
635 fjx2 = _mm_add_pd(fjx2,tx);
636 fjy2 = _mm_add_pd(fjy2,ty);
637 fjz2 = _mm_add_pd(fjz2,tz);
641 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
643 /* Inner loop uses 358 flops */
650 j_coord_offsetA = DIM*jnrA;
652 /* load j atom coordinates */
653 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
654 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
656 /* Calculate displacement vector */
657 dx00 = _mm_sub_pd(ix0,jx0);
658 dy00 = _mm_sub_pd(iy0,jy0);
659 dz00 = _mm_sub_pd(iz0,jz0);
660 dx01 = _mm_sub_pd(ix0,jx1);
661 dy01 = _mm_sub_pd(iy0,jy1);
662 dz01 = _mm_sub_pd(iz0,jz1);
663 dx02 = _mm_sub_pd(ix0,jx2);
664 dy02 = _mm_sub_pd(iy0,jy2);
665 dz02 = _mm_sub_pd(iz0,jz2);
666 dx10 = _mm_sub_pd(ix1,jx0);
667 dy10 = _mm_sub_pd(iy1,jy0);
668 dz10 = _mm_sub_pd(iz1,jz0);
669 dx11 = _mm_sub_pd(ix1,jx1);
670 dy11 = _mm_sub_pd(iy1,jy1);
671 dz11 = _mm_sub_pd(iz1,jz1);
672 dx12 = _mm_sub_pd(ix1,jx2);
673 dy12 = _mm_sub_pd(iy1,jy2);
674 dz12 = _mm_sub_pd(iz1,jz2);
675 dx20 = _mm_sub_pd(ix2,jx0);
676 dy20 = _mm_sub_pd(iy2,jy0);
677 dz20 = _mm_sub_pd(iz2,jz0);
678 dx21 = _mm_sub_pd(ix2,jx1);
679 dy21 = _mm_sub_pd(iy2,jy1);
680 dz21 = _mm_sub_pd(iz2,jz1);
681 dx22 = _mm_sub_pd(ix2,jx2);
682 dy22 = _mm_sub_pd(iy2,jy2);
683 dz22 = _mm_sub_pd(iz2,jz2);
685 /* Calculate squared distance and things based on it */
686 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
687 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
688 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
689 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
690 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
691 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
692 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
693 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
694 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
696 rinv00 = gmx_mm_invsqrt_pd(rsq00);
697 rinv01 = gmx_mm_invsqrt_pd(rsq01);
698 rinv02 = gmx_mm_invsqrt_pd(rsq02);
699 rinv10 = gmx_mm_invsqrt_pd(rsq10);
700 rinv11 = gmx_mm_invsqrt_pd(rsq11);
701 rinv12 = gmx_mm_invsqrt_pd(rsq12);
702 rinv20 = gmx_mm_invsqrt_pd(rsq20);
703 rinv21 = gmx_mm_invsqrt_pd(rsq21);
704 rinv22 = gmx_mm_invsqrt_pd(rsq22);
706 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
707 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
708 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
709 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
710 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
711 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
712 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
713 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
714 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
716 fjx0 = _mm_setzero_pd();
717 fjy0 = _mm_setzero_pd();
718 fjz0 = _mm_setzero_pd();
719 fjx1 = _mm_setzero_pd();
720 fjy1 = _mm_setzero_pd();
721 fjz1 = _mm_setzero_pd();
722 fjx2 = _mm_setzero_pd();
723 fjy2 = _mm_setzero_pd();
724 fjz2 = _mm_setzero_pd();
726 /**************************
727 * CALCULATE INTERACTIONS *
728 **************************/
730 if (gmx_mm_any_lt(rsq00,rcutoff2))
733 r00 = _mm_mul_pd(rsq00,rinv00);
735 /* REACTION-FIELD ELECTROSTATICS */
736 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
737 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
739 /* LENNARD-JONES DISPERSION/REPULSION */
741 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
742 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
743 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
744 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
745 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
747 d = _mm_sub_pd(r00,rswitch);
748 d = _mm_max_pd(d,_mm_setzero_pd());
749 d2 = _mm_mul_pd(d,d);
750 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)))))));
752 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
754 /* Evaluate switch function */
755 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
756 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
757 vvdw = _mm_mul_pd(vvdw,sw);
758 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
760 /* Update potential sum for this i atom from the interaction with this j atom. */
761 velec = _mm_and_pd(velec,cutoff_mask);
762 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
763 velecsum = _mm_add_pd(velecsum,velec);
764 vvdw = _mm_and_pd(vvdw,cutoff_mask);
765 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
766 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
768 fscal = _mm_add_pd(felec,fvdw);
770 fscal = _mm_and_pd(fscal,cutoff_mask);
772 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
774 /* Calculate temporary vectorial force */
775 tx = _mm_mul_pd(fscal,dx00);
776 ty = _mm_mul_pd(fscal,dy00);
777 tz = _mm_mul_pd(fscal,dz00);
779 /* Update vectorial force */
780 fix0 = _mm_add_pd(fix0,tx);
781 fiy0 = _mm_add_pd(fiy0,ty);
782 fiz0 = _mm_add_pd(fiz0,tz);
784 fjx0 = _mm_add_pd(fjx0,tx);
785 fjy0 = _mm_add_pd(fjy0,ty);
786 fjz0 = _mm_add_pd(fjz0,tz);
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 if (gmx_mm_any_lt(rsq01,rcutoff2))
797 /* REACTION-FIELD ELECTROSTATICS */
798 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
799 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
801 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_and_pd(velec,cutoff_mask);
805 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
806 velecsum = _mm_add_pd(velecsum,velec);
810 fscal = _mm_and_pd(fscal,cutoff_mask);
812 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
814 /* Calculate temporary vectorial force */
815 tx = _mm_mul_pd(fscal,dx01);
816 ty = _mm_mul_pd(fscal,dy01);
817 tz = _mm_mul_pd(fscal,dz01);
819 /* Update vectorial force */
820 fix0 = _mm_add_pd(fix0,tx);
821 fiy0 = _mm_add_pd(fiy0,ty);
822 fiz0 = _mm_add_pd(fiz0,tz);
824 fjx1 = _mm_add_pd(fjx1,tx);
825 fjy1 = _mm_add_pd(fjy1,ty);
826 fjz1 = _mm_add_pd(fjz1,tz);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 if (gmx_mm_any_lt(rsq02,rcutoff2))
837 /* REACTION-FIELD ELECTROSTATICS */
838 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
839 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
841 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm_and_pd(velec,cutoff_mask);
845 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
846 velecsum = _mm_add_pd(velecsum,velec);
850 fscal = _mm_and_pd(fscal,cutoff_mask);
852 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
854 /* Calculate temporary vectorial force */
855 tx = _mm_mul_pd(fscal,dx02);
856 ty = _mm_mul_pd(fscal,dy02);
857 tz = _mm_mul_pd(fscal,dz02);
859 /* Update vectorial force */
860 fix0 = _mm_add_pd(fix0,tx);
861 fiy0 = _mm_add_pd(fiy0,ty);
862 fiz0 = _mm_add_pd(fiz0,tz);
864 fjx2 = _mm_add_pd(fjx2,tx);
865 fjy2 = _mm_add_pd(fjy2,ty);
866 fjz2 = _mm_add_pd(fjz2,tz);
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 if (gmx_mm_any_lt(rsq10,rcutoff2))
877 /* REACTION-FIELD ELECTROSTATICS */
878 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
879 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
881 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _mm_and_pd(velec,cutoff_mask);
885 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
886 velecsum = _mm_add_pd(velecsum,velec);
890 fscal = _mm_and_pd(fscal,cutoff_mask);
892 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
894 /* Calculate temporary vectorial force */
895 tx = _mm_mul_pd(fscal,dx10);
896 ty = _mm_mul_pd(fscal,dy10);
897 tz = _mm_mul_pd(fscal,dz10);
899 /* Update vectorial force */
900 fix1 = _mm_add_pd(fix1,tx);
901 fiy1 = _mm_add_pd(fiy1,ty);
902 fiz1 = _mm_add_pd(fiz1,tz);
904 fjx0 = _mm_add_pd(fjx0,tx);
905 fjy0 = _mm_add_pd(fjy0,ty);
906 fjz0 = _mm_add_pd(fjz0,tz);
910 /**************************
911 * CALCULATE INTERACTIONS *
912 **************************/
914 if (gmx_mm_any_lt(rsq11,rcutoff2))
917 /* REACTION-FIELD ELECTROSTATICS */
918 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
919 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
921 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_and_pd(velec,cutoff_mask);
925 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
926 velecsum = _mm_add_pd(velecsum,velec);
930 fscal = _mm_and_pd(fscal,cutoff_mask);
932 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
934 /* Calculate temporary vectorial force */
935 tx = _mm_mul_pd(fscal,dx11);
936 ty = _mm_mul_pd(fscal,dy11);
937 tz = _mm_mul_pd(fscal,dz11);
939 /* Update vectorial force */
940 fix1 = _mm_add_pd(fix1,tx);
941 fiy1 = _mm_add_pd(fiy1,ty);
942 fiz1 = _mm_add_pd(fiz1,tz);
944 fjx1 = _mm_add_pd(fjx1,tx);
945 fjy1 = _mm_add_pd(fjy1,ty);
946 fjz1 = _mm_add_pd(fjz1,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 if (gmx_mm_any_lt(rsq12,rcutoff2))
957 /* REACTION-FIELD ELECTROSTATICS */
958 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
959 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
961 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
963 /* Update potential sum for this i atom from the interaction with this j atom. */
964 velec = _mm_and_pd(velec,cutoff_mask);
965 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
966 velecsum = _mm_add_pd(velecsum,velec);
970 fscal = _mm_and_pd(fscal,cutoff_mask);
972 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_pd(fscal,dx12);
976 ty = _mm_mul_pd(fscal,dy12);
977 tz = _mm_mul_pd(fscal,dz12);
979 /* Update vectorial force */
980 fix1 = _mm_add_pd(fix1,tx);
981 fiy1 = _mm_add_pd(fiy1,ty);
982 fiz1 = _mm_add_pd(fiz1,tz);
984 fjx2 = _mm_add_pd(fjx2,tx);
985 fjy2 = _mm_add_pd(fjy2,ty);
986 fjz2 = _mm_add_pd(fjz2,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 if (gmx_mm_any_lt(rsq20,rcutoff2))
997 /* REACTION-FIELD ELECTROSTATICS */
998 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
999 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1001 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1003 /* Update potential sum for this i atom from the interaction with this j atom. */
1004 velec = _mm_and_pd(velec,cutoff_mask);
1005 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1006 velecsum = _mm_add_pd(velecsum,velec);
1010 fscal = _mm_and_pd(fscal,cutoff_mask);
1012 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1014 /* Calculate temporary vectorial force */
1015 tx = _mm_mul_pd(fscal,dx20);
1016 ty = _mm_mul_pd(fscal,dy20);
1017 tz = _mm_mul_pd(fscal,dz20);
1019 /* Update vectorial force */
1020 fix2 = _mm_add_pd(fix2,tx);
1021 fiy2 = _mm_add_pd(fiy2,ty);
1022 fiz2 = _mm_add_pd(fiz2,tz);
1024 fjx0 = _mm_add_pd(fjx0,tx);
1025 fjy0 = _mm_add_pd(fjy0,ty);
1026 fjz0 = _mm_add_pd(fjz0,tz);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 if (gmx_mm_any_lt(rsq21,rcutoff2))
1037 /* REACTION-FIELD ELECTROSTATICS */
1038 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1039 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1041 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1043 /* Update potential sum for this i atom from the interaction with this j atom. */
1044 velec = _mm_and_pd(velec,cutoff_mask);
1045 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1046 velecsum = _mm_add_pd(velecsum,velec);
1050 fscal = _mm_and_pd(fscal,cutoff_mask);
1052 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1054 /* Calculate temporary vectorial force */
1055 tx = _mm_mul_pd(fscal,dx21);
1056 ty = _mm_mul_pd(fscal,dy21);
1057 tz = _mm_mul_pd(fscal,dz21);
1059 /* Update vectorial force */
1060 fix2 = _mm_add_pd(fix2,tx);
1061 fiy2 = _mm_add_pd(fiy2,ty);
1062 fiz2 = _mm_add_pd(fiz2,tz);
1064 fjx1 = _mm_add_pd(fjx1,tx);
1065 fjy1 = _mm_add_pd(fjy1,ty);
1066 fjz1 = _mm_add_pd(fjz1,tz);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 if (gmx_mm_any_lt(rsq22,rcutoff2))
1077 /* REACTION-FIELD ELECTROSTATICS */
1078 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1079 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1081 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1083 /* Update potential sum for this i atom from the interaction with this j atom. */
1084 velec = _mm_and_pd(velec,cutoff_mask);
1085 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1086 velecsum = _mm_add_pd(velecsum,velec);
1090 fscal = _mm_and_pd(fscal,cutoff_mask);
1092 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1094 /* Calculate temporary vectorial force */
1095 tx = _mm_mul_pd(fscal,dx22);
1096 ty = _mm_mul_pd(fscal,dy22);
1097 tz = _mm_mul_pd(fscal,dz22);
1099 /* Update vectorial force */
1100 fix2 = _mm_add_pd(fix2,tx);
1101 fiy2 = _mm_add_pd(fiy2,ty);
1102 fiz2 = _mm_add_pd(fiz2,tz);
1104 fjx2 = _mm_add_pd(fjx2,tx);
1105 fjy2 = _mm_add_pd(fjy2,ty);
1106 fjz2 = _mm_add_pd(fjz2,tz);
1110 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1112 /* Inner loop uses 358 flops */
1115 /* End of innermost loop */
1117 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1118 f+i_coord_offset,fshift+i_shift_offset);
1121 /* Update potential energies */
1122 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1123 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1125 /* Increment number of inner iterations */
1126 inneriter += j_index_end - j_index_start;
1128 /* Outer loop uses 20 flops */
1131 /* Increment number of outer iterations */
1134 /* Update outer/inner flops */
1136 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*358);
1139 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_double
1140 * Electrostatics interaction: ReactionField
1141 * VdW interaction: LennardJones
1142 * Geometry: Water3-Water3
1143 * Calculate force/pot: Force
1146 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_double
1147 (t_nblist * gmx_restrict nlist,
1148 rvec * gmx_restrict xx,
1149 rvec * gmx_restrict ff,
1150 t_forcerec * gmx_restrict fr,
1151 t_mdatoms * gmx_restrict mdatoms,
1152 nb_kernel_data_t * gmx_restrict kernel_data,
1153 t_nrnb * gmx_restrict nrnb)
1155 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1156 * just 0 for non-waters.
1157 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1158 * jnr indices corresponding to data put in the four positions in the SIMD register.
1160 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1161 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1163 int j_coord_offsetA,j_coord_offsetB;
1164 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1165 real rcutoff_scalar;
1166 real *shiftvec,*fshift,*x,*f;
1167 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1169 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1171 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1173 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1174 int vdwjidx0A,vdwjidx0B;
1175 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1176 int vdwjidx1A,vdwjidx1B;
1177 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1178 int vdwjidx2A,vdwjidx2B;
1179 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1180 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1181 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1182 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1183 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1184 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1185 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1186 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1187 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1188 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1189 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1192 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1195 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1196 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1197 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1198 real rswitch_scalar,d_scalar;
1199 __m128d dummy_mask,cutoff_mask;
1200 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1201 __m128d one = _mm_set1_pd(1.0);
1202 __m128d two = _mm_set1_pd(2.0);
1208 jindex = nlist->jindex;
1210 shiftidx = nlist->shift;
1212 shiftvec = fr->shift_vec[0];
1213 fshift = fr->fshift[0];
1214 facel = _mm_set1_pd(fr->epsfac);
1215 charge = mdatoms->chargeA;
1216 krf = _mm_set1_pd(fr->ic->k_rf);
1217 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1218 crf = _mm_set1_pd(fr->ic->c_rf);
1219 nvdwtype = fr->ntype;
1220 vdwparam = fr->nbfp;
1221 vdwtype = mdatoms->typeA;
1223 /* Setup water-specific parameters */
1224 inr = nlist->iinr[0];
1225 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1226 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1227 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1228 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1230 jq0 = _mm_set1_pd(charge[inr+0]);
1231 jq1 = _mm_set1_pd(charge[inr+1]);
1232 jq2 = _mm_set1_pd(charge[inr+2]);
1233 vdwjidx0A = 2*vdwtype[inr+0];
1234 qq00 = _mm_mul_pd(iq0,jq0);
1235 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1236 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1237 qq01 = _mm_mul_pd(iq0,jq1);
1238 qq02 = _mm_mul_pd(iq0,jq2);
1239 qq10 = _mm_mul_pd(iq1,jq0);
1240 qq11 = _mm_mul_pd(iq1,jq1);
1241 qq12 = _mm_mul_pd(iq1,jq2);
1242 qq20 = _mm_mul_pd(iq2,jq0);
1243 qq21 = _mm_mul_pd(iq2,jq1);
1244 qq22 = _mm_mul_pd(iq2,jq2);
1246 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1247 rcutoff_scalar = fr->rcoulomb;
1248 rcutoff = _mm_set1_pd(rcutoff_scalar);
1249 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1251 rswitch_scalar = fr->rvdw_switch;
1252 rswitch = _mm_set1_pd(rswitch_scalar);
1253 /* Setup switch parameters */
1254 d_scalar = rcutoff_scalar-rswitch_scalar;
1255 d = _mm_set1_pd(d_scalar);
1256 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1257 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1258 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1259 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1260 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1261 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1263 /* Avoid stupid compiler warnings */
1265 j_coord_offsetA = 0;
1266 j_coord_offsetB = 0;
1271 /* Start outer loop over neighborlists */
1272 for(iidx=0; iidx<nri; iidx++)
1274 /* Load shift vector for this list */
1275 i_shift_offset = DIM*shiftidx[iidx];
1277 /* Load limits for loop over neighbors */
1278 j_index_start = jindex[iidx];
1279 j_index_end = jindex[iidx+1];
1281 /* Get outer coordinate index */
1283 i_coord_offset = DIM*inr;
1285 /* Load i particle coords and add shift vector */
1286 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1287 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1289 fix0 = _mm_setzero_pd();
1290 fiy0 = _mm_setzero_pd();
1291 fiz0 = _mm_setzero_pd();
1292 fix1 = _mm_setzero_pd();
1293 fiy1 = _mm_setzero_pd();
1294 fiz1 = _mm_setzero_pd();
1295 fix2 = _mm_setzero_pd();
1296 fiy2 = _mm_setzero_pd();
1297 fiz2 = _mm_setzero_pd();
1299 /* Start inner kernel loop */
1300 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1303 /* Get j neighbor index, and coordinate index */
1305 jnrB = jjnr[jidx+1];
1306 j_coord_offsetA = DIM*jnrA;
1307 j_coord_offsetB = DIM*jnrB;
1309 /* load j atom coordinates */
1310 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1311 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1313 /* Calculate displacement vector */
1314 dx00 = _mm_sub_pd(ix0,jx0);
1315 dy00 = _mm_sub_pd(iy0,jy0);
1316 dz00 = _mm_sub_pd(iz0,jz0);
1317 dx01 = _mm_sub_pd(ix0,jx1);
1318 dy01 = _mm_sub_pd(iy0,jy1);
1319 dz01 = _mm_sub_pd(iz0,jz1);
1320 dx02 = _mm_sub_pd(ix0,jx2);
1321 dy02 = _mm_sub_pd(iy0,jy2);
1322 dz02 = _mm_sub_pd(iz0,jz2);
1323 dx10 = _mm_sub_pd(ix1,jx0);
1324 dy10 = _mm_sub_pd(iy1,jy0);
1325 dz10 = _mm_sub_pd(iz1,jz0);
1326 dx11 = _mm_sub_pd(ix1,jx1);
1327 dy11 = _mm_sub_pd(iy1,jy1);
1328 dz11 = _mm_sub_pd(iz1,jz1);
1329 dx12 = _mm_sub_pd(ix1,jx2);
1330 dy12 = _mm_sub_pd(iy1,jy2);
1331 dz12 = _mm_sub_pd(iz1,jz2);
1332 dx20 = _mm_sub_pd(ix2,jx0);
1333 dy20 = _mm_sub_pd(iy2,jy0);
1334 dz20 = _mm_sub_pd(iz2,jz0);
1335 dx21 = _mm_sub_pd(ix2,jx1);
1336 dy21 = _mm_sub_pd(iy2,jy1);
1337 dz21 = _mm_sub_pd(iz2,jz1);
1338 dx22 = _mm_sub_pd(ix2,jx2);
1339 dy22 = _mm_sub_pd(iy2,jy2);
1340 dz22 = _mm_sub_pd(iz2,jz2);
1342 /* Calculate squared distance and things based on it */
1343 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1344 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1345 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1346 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1347 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1348 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1349 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1350 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1351 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1353 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1354 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1355 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1356 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1357 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1358 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1359 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1360 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1361 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1363 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1364 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1365 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1366 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1367 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1368 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1369 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1370 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1371 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1373 fjx0 = _mm_setzero_pd();
1374 fjy0 = _mm_setzero_pd();
1375 fjz0 = _mm_setzero_pd();
1376 fjx1 = _mm_setzero_pd();
1377 fjy1 = _mm_setzero_pd();
1378 fjz1 = _mm_setzero_pd();
1379 fjx2 = _mm_setzero_pd();
1380 fjy2 = _mm_setzero_pd();
1381 fjz2 = _mm_setzero_pd();
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 if (gmx_mm_any_lt(rsq00,rcutoff2))
1390 r00 = _mm_mul_pd(rsq00,rinv00);
1392 /* REACTION-FIELD ELECTROSTATICS */
1393 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1395 /* LENNARD-JONES DISPERSION/REPULSION */
1397 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1398 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1399 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1400 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1401 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1403 d = _mm_sub_pd(r00,rswitch);
1404 d = _mm_max_pd(d,_mm_setzero_pd());
1405 d2 = _mm_mul_pd(d,d);
1406 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)))))));
1408 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1410 /* Evaluate switch function */
1411 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1412 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1413 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1415 fscal = _mm_add_pd(felec,fvdw);
1417 fscal = _mm_and_pd(fscal,cutoff_mask);
1419 /* Calculate temporary vectorial force */
1420 tx = _mm_mul_pd(fscal,dx00);
1421 ty = _mm_mul_pd(fscal,dy00);
1422 tz = _mm_mul_pd(fscal,dz00);
1424 /* Update vectorial force */
1425 fix0 = _mm_add_pd(fix0,tx);
1426 fiy0 = _mm_add_pd(fiy0,ty);
1427 fiz0 = _mm_add_pd(fiz0,tz);
1429 fjx0 = _mm_add_pd(fjx0,tx);
1430 fjy0 = _mm_add_pd(fjy0,ty);
1431 fjz0 = _mm_add_pd(fjz0,tz);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 if (gmx_mm_any_lt(rsq01,rcutoff2))
1442 /* REACTION-FIELD ELECTROSTATICS */
1443 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1445 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1449 fscal = _mm_and_pd(fscal,cutoff_mask);
1451 /* Calculate temporary vectorial force */
1452 tx = _mm_mul_pd(fscal,dx01);
1453 ty = _mm_mul_pd(fscal,dy01);
1454 tz = _mm_mul_pd(fscal,dz01);
1456 /* Update vectorial force */
1457 fix0 = _mm_add_pd(fix0,tx);
1458 fiy0 = _mm_add_pd(fiy0,ty);
1459 fiz0 = _mm_add_pd(fiz0,tz);
1461 fjx1 = _mm_add_pd(fjx1,tx);
1462 fjy1 = _mm_add_pd(fjy1,ty);
1463 fjz1 = _mm_add_pd(fjz1,tz);
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1471 if (gmx_mm_any_lt(rsq02,rcutoff2))
1474 /* REACTION-FIELD ELECTROSTATICS */
1475 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1477 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1481 fscal = _mm_and_pd(fscal,cutoff_mask);
1483 /* Calculate temporary vectorial force */
1484 tx = _mm_mul_pd(fscal,dx02);
1485 ty = _mm_mul_pd(fscal,dy02);
1486 tz = _mm_mul_pd(fscal,dz02);
1488 /* Update vectorial force */
1489 fix0 = _mm_add_pd(fix0,tx);
1490 fiy0 = _mm_add_pd(fiy0,ty);
1491 fiz0 = _mm_add_pd(fiz0,tz);
1493 fjx2 = _mm_add_pd(fjx2,tx);
1494 fjy2 = _mm_add_pd(fjy2,ty);
1495 fjz2 = _mm_add_pd(fjz2,tz);
1499 /**************************
1500 * CALCULATE INTERACTIONS *
1501 **************************/
1503 if (gmx_mm_any_lt(rsq10,rcutoff2))
1506 /* REACTION-FIELD ELECTROSTATICS */
1507 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1509 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1513 fscal = _mm_and_pd(fscal,cutoff_mask);
1515 /* Calculate temporary vectorial force */
1516 tx = _mm_mul_pd(fscal,dx10);
1517 ty = _mm_mul_pd(fscal,dy10);
1518 tz = _mm_mul_pd(fscal,dz10);
1520 /* Update vectorial force */
1521 fix1 = _mm_add_pd(fix1,tx);
1522 fiy1 = _mm_add_pd(fiy1,ty);
1523 fiz1 = _mm_add_pd(fiz1,tz);
1525 fjx0 = _mm_add_pd(fjx0,tx);
1526 fjy0 = _mm_add_pd(fjy0,ty);
1527 fjz0 = _mm_add_pd(fjz0,tz);
1531 /**************************
1532 * CALCULATE INTERACTIONS *
1533 **************************/
1535 if (gmx_mm_any_lt(rsq11,rcutoff2))
1538 /* REACTION-FIELD ELECTROSTATICS */
1539 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1541 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1545 fscal = _mm_and_pd(fscal,cutoff_mask);
1547 /* Calculate temporary vectorial force */
1548 tx = _mm_mul_pd(fscal,dx11);
1549 ty = _mm_mul_pd(fscal,dy11);
1550 tz = _mm_mul_pd(fscal,dz11);
1552 /* Update vectorial force */
1553 fix1 = _mm_add_pd(fix1,tx);
1554 fiy1 = _mm_add_pd(fiy1,ty);
1555 fiz1 = _mm_add_pd(fiz1,tz);
1557 fjx1 = _mm_add_pd(fjx1,tx);
1558 fjy1 = _mm_add_pd(fjy1,ty);
1559 fjz1 = _mm_add_pd(fjz1,tz);
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1567 if (gmx_mm_any_lt(rsq12,rcutoff2))
1570 /* REACTION-FIELD ELECTROSTATICS */
1571 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1573 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1577 fscal = _mm_and_pd(fscal,cutoff_mask);
1579 /* Calculate temporary vectorial force */
1580 tx = _mm_mul_pd(fscal,dx12);
1581 ty = _mm_mul_pd(fscal,dy12);
1582 tz = _mm_mul_pd(fscal,dz12);
1584 /* Update vectorial force */
1585 fix1 = _mm_add_pd(fix1,tx);
1586 fiy1 = _mm_add_pd(fiy1,ty);
1587 fiz1 = _mm_add_pd(fiz1,tz);
1589 fjx2 = _mm_add_pd(fjx2,tx);
1590 fjy2 = _mm_add_pd(fjy2,ty);
1591 fjz2 = _mm_add_pd(fjz2,tz);
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 if (gmx_mm_any_lt(rsq20,rcutoff2))
1602 /* REACTION-FIELD ELECTROSTATICS */
1603 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1605 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1609 fscal = _mm_and_pd(fscal,cutoff_mask);
1611 /* Calculate temporary vectorial force */
1612 tx = _mm_mul_pd(fscal,dx20);
1613 ty = _mm_mul_pd(fscal,dy20);
1614 tz = _mm_mul_pd(fscal,dz20);
1616 /* Update vectorial force */
1617 fix2 = _mm_add_pd(fix2,tx);
1618 fiy2 = _mm_add_pd(fiy2,ty);
1619 fiz2 = _mm_add_pd(fiz2,tz);
1621 fjx0 = _mm_add_pd(fjx0,tx);
1622 fjy0 = _mm_add_pd(fjy0,ty);
1623 fjz0 = _mm_add_pd(fjz0,tz);
1627 /**************************
1628 * CALCULATE INTERACTIONS *
1629 **************************/
1631 if (gmx_mm_any_lt(rsq21,rcutoff2))
1634 /* REACTION-FIELD ELECTROSTATICS */
1635 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1637 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1641 fscal = _mm_and_pd(fscal,cutoff_mask);
1643 /* Calculate temporary vectorial force */
1644 tx = _mm_mul_pd(fscal,dx21);
1645 ty = _mm_mul_pd(fscal,dy21);
1646 tz = _mm_mul_pd(fscal,dz21);
1648 /* Update vectorial force */
1649 fix2 = _mm_add_pd(fix2,tx);
1650 fiy2 = _mm_add_pd(fiy2,ty);
1651 fiz2 = _mm_add_pd(fiz2,tz);
1653 fjx1 = _mm_add_pd(fjx1,tx);
1654 fjy1 = _mm_add_pd(fjy1,ty);
1655 fjz1 = _mm_add_pd(fjz1,tz);
1659 /**************************
1660 * CALCULATE INTERACTIONS *
1661 **************************/
1663 if (gmx_mm_any_lt(rsq22,rcutoff2))
1666 /* REACTION-FIELD ELECTROSTATICS */
1667 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1669 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1673 fscal = _mm_and_pd(fscal,cutoff_mask);
1675 /* Calculate temporary vectorial force */
1676 tx = _mm_mul_pd(fscal,dx22);
1677 ty = _mm_mul_pd(fscal,dy22);
1678 tz = _mm_mul_pd(fscal,dz22);
1680 /* Update vectorial force */
1681 fix2 = _mm_add_pd(fix2,tx);
1682 fiy2 = _mm_add_pd(fiy2,ty);
1683 fiz2 = _mm_add_pd(fiz2,tz);
1685 fjx2 = _mm_add_pd(fjx2,tx);
1686 fjy2 = _mm_add_pd(fjy2,ty);
1687 fjz2 = _mm_add_pd(fjz2,tz);
1691 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1693 /* Inner loop uses 301 flops */
1696 if(jidx<j_index_end)
1700 j_coord_offsetA = DIM*jnrA;
1702 /* load j atom coordinates */
1703 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1704 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1706 /* Calculate displacement vector */
1707 dx00 = _mm_sub_pd(ix0,jx0);
1708 dy00 = _mm_sub_pd(iy0,jy0);
1709 dz00 = _mm_sub_pd(iz0,jz0);
1710 dx01 = _mm_sub_pd(ix0,jx1);
1711 dy01 = _mm_sub_pd(iy0,jy1);
1712 dz01 = _mm_sub_pd(iz0,jz1);
1713 dx02 = _mm_sub_pd(ix0,jx2);
1714 dy02 = _mm_sub_pd(iy0,jy2);
1715 dz02 = _mm_sub_pd(iz0,jz2);
1716 dx10 = _mm_sub_pd(ix1,jx0);
1717 dy10 = _mm_sub_pd(iy1,jy0);
1718 dz10 = _mm_sub_pd(iz1,jz0);
1719 dx11 = _mm_sub_pd(ix1,jx1);
1720 dy11 = _mm_sub_pd(iy1,jy1);
1721 dz11 = _mm_sub_pd(iz1,jz1);
1722 dx12 = _mm_sub_pd(ix1,jx2);
1723 dy12 = _mm_sub_pd(iy1,jy2);
1724 dz12 = _mm_sub_pd(iz1,jz2);
1725 dx20 = _mm_sub_pd(ix2,jx0);
1726 dy20 = _mm_sub_pd(iy2,jy0);
1727 dz20 = _mm_sub_pd(iz2,jz0);
1728 dx21 = _mm_sub_pd(ix2,jx1);
1729 dy21 = _mm_sub_pd(iy2,jy1);
1730 dz21 = _mm_sub_pd(iz2,jz1);
1731 dx22 = _mm_sub_pd(ix2,jx2);
1732 dy22 = _mm_sub_pd(iy2,jy2);
1733 dz22 = _mm_sub_pd(iz2,jz2);
1735 /* Calculate squared distance and things based on it */
1736 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1737 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1738 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1739 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1740 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1741 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1742 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1743 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1744 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1746 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1747 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1748 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1749 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1750 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1751 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1752 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1753 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1754 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1756 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1757 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1758 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1759 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1760 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1761 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1762 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1763 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1764 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1766 fjx0 = _mm_setzero_pd();
1767 fjy0 = _mm_setzero_pd();
1768 fjz0 = _mm_setzero_pd();
1769 fjx1 = _mm_setzero_pd();
1770 fjy1 = _mm_setzero_pd();
1771 fjz1 = _mm_setzero_pd();
1772 fjx2 = _mm_setzero_pd();
1773 fjy2 = _mm_setzero_pd();
1774 fjz2 = _mm_setzero_pd();
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 if (gmx_mm_any_lt(rsq00,rcutoff2))
1783 r00 = _mm_mul_pd(rsq00,rinv00);
1785 /* REACTION-FIELD ELECTROSTATICS */
1786 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1788 /* LENNARD-JONES DISPERSION/REPULSION */
1790 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1791 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1792 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1793 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1794 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1796 d = _mm_sub_pd(r00,rswitch);
1797 d = _mm_max_pd(d,_mm_setzero_pd());
1798 d2 = _mm_mul_pd(d,d);
1799 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)))))));
1801 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1803 /* Evaluate switch function */
1804 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1805 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1806 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1808 fscal = _mm_add_pd(felec,fvdw);
1810 fscal = _mm_and_pd(fscal,cutoff_mask);
1812 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1814 /* Calculate temporary vectorial force */
1815 tx = _mm_mul_pd(fscal,dx00);
1816 ty = _mm_mul_pd(fscal,dy00);
1817 tz = _mm_mul_pd(fscal,dz00);
1819 /* Update vectorial force */
1820 fix0 = _mm_add_pd(fix0,tx);
1821 fiy0 = _mm_add_pd(fiy0,ty);
1822 fiz0 = _mm_add_pd(fiz0,tz);
1824 fjx0 = _mm_add_pd(fjx0,tx);
1825 fjy0 = _mm_add_pd(fjy0,ty);
1826 fjz0 = _mm_add_pd(fjz0,tz);
1830 /**************************
1831 * CALCULATE INTERACTIONS *
1832 **************************/
1834 if (gmx_mm_any_lt(rsq01,rcutoff2))
1837 /* REACTION-FIELD ELECTROSTATICS */
1838 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1840 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1844 fscal = _mm_and_pd(fscal,cutoff_mask);
1846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1848 /* Calculate temporary vectorial force */
1849 tx = _mm_mul_pd(fscal,dx01);
1850 ty = _mm_mul_pd(fscal,dy01);
1851 tz = _mm_mul_pd(fscal,dz01);
1853 /* Update vectorial force */
1854 fix0 = _mm_add_pd(fix0,tx);
1855 fiy0 = _mm_add_pd(fiy0,ty);
1856 fiz0 = _mm_add_pd(fiz0,tz);
1858 fjx1 = _mm_add_pd(fjx1,tx);
1859 fjy1 = _mm_add_pd(fjy1,ty);
1860 fjz1 = _mm_add_pd(fjz1,tz);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 if (gmx_mm_any_lt(rsq02,rcutoff2))
1871 /* REACTION-FIELD ELECTROSTATICS */
1872 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1874 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1878 fscal = _mm_and_pd(fscal,cutoff_mask);
1880 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1882 /* Calculate temporary vectorial force */
1883 tx = _mm_mul_pd(fscal,dx02);
1884 ty = _mm_mul_pd(fscal,dy02);
1885 tz = _mm_mul_pd(fscal,dz02);
1887 /* Update vectorial force */
1888 fix0 = _mm_add_pd(fix0,tx);
1889 fiy0 = _mm_add_pd(fiy0,ty);
1890 fiz0 = _mm_add_pd(fiz0,tz);
1892 fjx2 = _mm_add_pd(fjx2,tx);
1893 fjy2 = _mm_add_pd(fjy2,ty);
1894 fjz2 = _mm_add_pd(fjz2,tz);
1898 /**************************
1899 * CALCULATE INTERACTIONS *
1900 **************************/
1902 if (gmx_mm_any_lt(rsq10,rcutoff2))
1905 /* REACTION-FIELD ELECTROSTATICS */
1906 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1908 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1912 fscal = _mm_and_pd(fscal,cutoff_mask);
1914 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1916 /* Calculate temporary vectorial force */
1917 tx = _mm_mul_pd(fscal,dx10);
1918 ty = _mm_mul_pd(fscal,dy10);
1919 tz = _mm_mul_pd(fscal,dz10);
1921 /* Update vectorial force */
1922 fix1 = _mm_add_pd(fix1,tx);
1923 fiy1 = _mm_add_pd(fiy1,ty);
1924 fiz1 = _mm_add_pd(fiz1,tz);
1926 fjx0 = _mm_add_pd(fjx0,tx);
1927 fjy0 = _mm_add_pd(fjy0,ty);
1928 fjz0 = _mm_add_pd(fjz0,tz);
1932 /**************************
1933 * CALCULATE INTERACTIONS *
1934 **************************/
1936 if (gmx_mm_any_lt(rsq11,rcutoff2))
1939 /* REACTION-FIELD ELECTROSTATICS */
1940 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1942 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1946 fscal = _mm_and_pd(fscal,cutoff_mask);
1948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1950 /* Calculate temporary vectorial force */
1951 tx = _mm_mul_pd(fscal,dx11);
1952 ty = _mm_mul_pd(fscal,dy11);
1953 tz = _mm_mul_pd(fscal,dz11);
1955 /* Update vectorial force */
1956 fix1 = _mm_add_pd(fix1,tx);
1957 fiy1 = _mm_add_pd(fiy1,ty);
1958 fiz1 = _mm_add_pd(fiz1,tz);
1960 fjx1 = _mm_add_pd(fjx1,tx);
1961 fjy1 = _mm_add_pd(fjy1,ty);
1962 fjz1 = _mm_add_pd(fjz1,tz);
1966 /**************************
1967 * CALCULATE INTERACTIONS *
1968 **************************/
1970 if (gmx_mm_any_lt(rsq12,rcutoff2))
1973 /* REACTION-FIELD ELECTROSTATICS */
1974 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1976 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1980 fscal = _mm_and_pd(fscal,cutoff_mask);
1982 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1984 /* Calculate temporary vectorial force */
1985 tx = _mm_mul_pd(fscal,dx12);
1986 ty = _mm_mul_pd(fscal,dy12);
1987 tz = _mm_mul_pd(fscal,dz12);
1989 /* Update vectorial force */
1990 fix1 = _mm_add_pd(fix1,tx);
1991 fiy1 = _mm_add_pd(fiy1,ty);
1992 fiz1 = _mm_add_pd(fiz1,tz);
1994 fjx2 = _mm_add_pd(fjx2,tx);
1995 fjy2 = _mm_add_pd(fjy2,ty);
1996 fjz2 = _mm_add_pd(fjz2,tz);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 if (gmx_mm_any_lt(rsq20,rcutoff2))
2007 /* REACTION-FIELD ELECTROSTATICS */
2008 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2010 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2014 fscal = _mm_and_pd(fscal,cutoff_mask);
2016 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2018 /* Calculate temporary vectorial force */
2019 tx = _mm_mul_pd(fscal,dx20);
2020 ty = _mm_mul_pd(fscal,dy20);
2021 tz = _mm_mul_pd(fscal,dz20);
2023 /* Update vectorial force */
2024 fix2 = _mm_add_pd(fix2,tx);
2025 fiy2 = _mm_add_pd(fiy2,ty);
2026 fiz2 = _mm_add_pd(fiz2,tz);
2028 fjx0 = _mm_add_pd(fjx0,tx);
2029 fjy0 = _mm_add_pd(fjy0,ty);
2030 fjz0 = _mm_add_pd(fjz0,tz);
2034 /**************************
2035 * CALCULATE INTERACTIONS *
2036 **************************/
2038 if (gmx_mm_any_lt(rsq21,rcutoff2))
2041 /* REACTION-FIELD ELECTROSTATICS */
2042 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2044 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2048 fscal = _mm_and_pd(fscal,cutoff_mask);
2050 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2052 /* Calculate temporary vectorial force */
2053 tx = _mm_mul_pd(fscal,dx21);
2054 ty = _mm_mul_pd(fscal,dy21);
2055 tz = _mm_mul_pd(fscal,dz21);
2057 /* Update vectorial force */
2058 fix2 = _mm_add_pd(fix2,tx);
2059 fiy2 = _mm_add_pd(fiy2,ty);
2060 fiz2 = _mm_add_pd(fiz2,tz);
2062 fjx1 = _mm_add_pd(fjx1,tx);
2063 fjy1 = _mm_add_pd(fjy1,ty);
2064 fjz1 = _mm_add_pd(fjz1,tz);
2068 /**************************
2069 * CALCULATE INTERACTIONS *
2070 **************************/
2072 if (gmx_mm_any_lt(rsq22,rcutoff2))
2075 /* REACTION-FIELD ELECTROSTATICS */
2076 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2078 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2082 fscal = _mm_and_pd(fscal,cutoff_mask);
2084 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2086 /* Calculate temporary vectorial force */
2087 tx = _mm_mul_pd(fscal,dx22);
2088 ty = _mm_mul_pd(fscal,dy22);
2089 tz = _mm_mul_pd(fscal,dz22);
2091 /* Update vectorial force */
2092 fix2 = _mm_add_pd(fix2,tx);
2093 fiy2 = _mm_add_pd(fiy2,ty);
2094 fiz2 = _mm_add_pd(fiz2,tz);
2096 fjx2 = _mm_add_pd(fjx2,tx);
2097 fjy2 = _mm_add_pd(fjy2,ty);
2098 fjz2 = _mm_add_pd(fjz2,tz);
2102 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2104 /* Inner loop uses 301 flops */
2107 /* End of innermost loop */
2109 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2110 f+i_coord_offset,fshift+i_shift_offset);
2112 /* Increment number of inner iterations */
2113 inneriter += j_index_end - j_index_start;
2115 /* Outer loop uses 18 flops */
2118 /* Increment number of outer iterations */
2121 /* Update outer/inner flops */
2123 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*301);