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_ElecEw_VdwLJ_GeomW3W3_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_GeomW3W3_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;
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);
96 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128d dummy_mask,cutoff_mask;
99 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
100 __m128d one = _mm_set1_pd(1.0);
101 __m128d two = _mm_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
127 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
128 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
131 jq0 = _mm_set1_pd(charge[inr+0]);
132 jq1 = _mm_set1_pd(charge[inr+1]);
133 jq2 = _mm_set1_pd(charge[inr+2]);
134 vdwjidx0A = 2*vdwtype[inr+0];
135 qq00 = _mm_mul_pd(iq0,jq0);
136 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
137 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
138 qq01 = _mm_mul_pd(iq0,jq1);
139 qq02 = _mm_mul_pd(iq0,jq2);
140 qq10 = _mm_mul_pd(iq1,jq0);
141 qq11 = _mm_mul_pd(iq1,jq1);
142 qq12 = _mm_mul_pd(iq1,jq2);
143 qq20 = _mm_mul_pd(iq2,jq0);
144 qq21 = _mm_mul_pd(iq2,jq1);
145 qq22 = _mm_mul_pd(iq2,jq2);
147 /* Avoid stupid compiler warnings */
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
173 fix0 = _mm_setzero_pd();
174 fiy0 = _mm_setzero_pd();
175 fiz0 = _mm_setzero_pd();
176 fix1 = _mm_setzero_pd();
177 fiy1 = _mm_setzero_pd();
178 fiz1 = _mm_setzero_pd();
179 fix2 = _mm_setzero_pd();
180 fiy2 = _mm_setzero_pd();
181 fiz2 = _mm_setzero_pd();
183 /* Reset potential sums */
184 velecsum = _mm_setzero_pd();
185 vvdwsum = _mm_setzero_pd();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
191 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
197 /* load j atom coordinates */
198 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
201 /* Calculate displacement vector */
202 dx00 = _mm_sub_pd(ix0,jx0);
203 dy00 = _mm_sub_pd(iy0,jy0);
204 dz00 = _mm_sub_pd(iz0,jz0);
205 dx01 = _mm_sub_pd(ix0,jx1);
206 dy01 = _mm_sub_pd(iy0,jy1);
207 dz01 = _mm_sub_pd(iz0,jz1);
208 dx02 = _mm_sub_pd(ix0,jx2);
209 dy02 = _mm_sub_pd(iy0,jy2);
210 dz02 = _mm_sub_pd(iz0,jz2);
211 dx10 = _mm_sub_pd(ix1,jx0);
212 dy10 = _mm_sub_pd(iy1,jy0);
213 dz10 = _mm_sub_pd(iz1,jz0);
214 dx11 = _mm_sub_pd(ix1,jx1);
215 dy11 = _mm_sub_pd(iy1,jy1);
216 dz11 = _mm_sub_pd(iz1,jz1);
217 dx12 = _mm_sub_pd(ix1,jx2);
218 dy12 = _mm_sub_pd(iy1,jy2);
219 dz12 = _mm_sub_pd(iz1,jz2);
220 dx20 = _mm_sub_pd(ix2,jx0);
221 dy20 = _mm_sub_pd(iy2,jy0);
222 dz20 = _mm_sub_pd(iz2,jz0);
223 dx21 = _mm_sub_pd(ix2,jx1);
224 dy21 = _mm_sub_pd(iy2,jy1);
225 dz21 = _mm_sub_pd(iz2,jz1);
226 dx22 = _mm_sub_pd(ix2,jx2);
227 dy22 = _mm_sub_pd(iy2,jy2);
228 dz22 = _mm_sub_pd(iz2,jz2);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
232 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
233 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
234 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
235 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
236 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
237 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
238 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
239 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
241 rinv00 = gmx_mm_invsqrt_pd(rsq00);
242 rinv01 = gmx_mm_invsqrt_pd(rsq01);
243 rinv02 = gmx_mm_invsqrt_pd(rsq02);
244 rinv10 = gmx_mm_invsqrt_pd(rsq10);
245 rinv11 = gmx_mm_invsqrt_pd(rsq11);
246 rinv12 = gmx_mm_invsqrt_pd(rsq12);
247 rinv20 = gmx_mm_invsqrt_pd(rsq20);
248 rinv21 = gmx_mm_invsqrt_pd(rsq21);
249 rinv22 = gmx_mm_invsqrt_pd(rsq22);
251 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
252 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
253 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
254 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
255 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
256 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
257 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
258 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
259 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
261 fjx0 = _mm_setzero_pd();
262 fjy0 = _mm_setzero_pd();
263 fjz0 = _mm_setzero_pd();
264 fjx1 = _mm_setzero_pd();
265 fjy1 = _mm_setzero_pd();
266 fjz1 = _mm_setzero_pd();
267 fjx2 = _mm_setzero_pd();
268 fjy2 = _mm_setzero_pd();
269 fjz2 = _mm_setzero_pd();
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 r00 = _mm_mul_pd(rsq00,rinv00);
277 /* EWALD ELECTROSTATICS */
279 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
280 ewrt = _mm_mul_pd(r00,ewtabscale);
281 ewitab = _mm_cvttpd_epi32(ewrt);
282 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
283 ewitab = _mm_slli_epi32(ewitab,2);
284 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
285 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
286 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
287 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
288 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
289 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
290 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
291 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
292 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
293 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
295 /* LENNARD-JONES DISPERSION/REPULSION */
297 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
298 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
299 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
300 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
301 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm_add_pd(velecsum,velec);
305 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
307 fscal = _mm_add_pd(felec,fvdw);
309 /* Calculate temporary vectorial force */
310 tx = _mm_mul_pd(fscal,dx00);
311 ty = _mm_mul_pd(fscal,dy00);
312 tz = _mm_mul_pd(fscal,dz00);
314 /* Update vectorial force */
315 fix0 = _mm_add_pd(fix0,tx);
316 fiy0 = _mm_add_pd(fiy0,ty);
317 fiz0 = _mm_add_pd(fiz0,tz);
319 fjx0 = _mm_add_pd(fjx0,tx);
320 fjy0 = _mm_add_pd(fjy0,ty);
321 fjz0 = _mm_add_pd(fjz0,tz);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 r01 = _mm_mul_pd(rsq01,rinv01);
329 /* EWALD ELECTROSTATICS */
331 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
332 ewrt = _mm_mul_pd(r01,ewtabscale);
333 ewitab = _mm_cvttpd_epi32(ewrt);
334 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
335 ewitab = _mm_slli_epi32(ewitab,2);
336 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
337 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
338 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
339 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
340 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
341 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
342 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
343 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
344 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
345 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_pd(velecsum,velec);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_pd(fscal,dx01);
354 ty = _mm_mul_pd(fscal,dy01);
355 tz = _mm_mul_pd(fscal,dz01);
357 /* Update vectorial force */
358 fix0 = _mm_add_pd(fix0,tx);
359 fiy0 = _mm_add_pd(fiy0,ty);
360 fiz0 = _mm_add_pd(fiz0,tz);
362 fjx1 = _mm_add_pd(fjx1,tx);
363 fjy1 = _mm_add_pd(fjy1,ty);
364 fjz1 = _mm_add_pd(fjz1,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r02 = _mm_mul_pd(rsq02,rinv02);
372 /* EWALD ELECTROSTATICS */
374 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
375 ewrt = _mm_mul_pd(r02,ewtabscale);
376 ewitab = _mm_cvttpd_epi32(ewrt);
377 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
378 ewitab = _mm_slli_epi32(ewitab,2);
379 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
380 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
381 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
382 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
383 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
384 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
385 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
386 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
387 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
388 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_pd(velecsum,velec);
395 /* Calculate temporary vectorial force */
396 tx = _mm_mul_pd(fscal,dx02);
397 ty = _mm_mul_pd(fscal,dy02);
398 tz = _mm_mul_pd(fscal,dz02);
400 /* Update vectorial force */
401 fix0 = _mm_add_pd(fix0,tx);
402 fiy0 = _mm_add_pd(fiy0,ty);
403 fiz0 = _mm_add_pd(fiz0,tz);
405 fjx2 = _mm_add_pd(fjx2,tx);
406 fjy2 = _mm_add_pd(fjy2,ty);
407 fjz2 = _mm_add_pd(fjz2,tz);
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 r10 = _mm_mul_pd(rsq10,rinv10);
415 /* EWALD ELECTROSTATICS */
417 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
418 ewrt = _mm_mul_pd(r10,ewtabscale);
419 ewitab = _mm_cvttpd_epi32(ewrt);
420 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
421 ewitab = _mm_slli_epi32(ewitab,2);
422 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
423 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
424 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
425 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
426 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
427 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
428 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
429 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
430 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
431 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_pd(velecsum,velec);
438 /* Calculate temporary vectorial force */
439 tx = _mm_mul_pd(fscal,dx10);
440 ty = _mm_mul_pd(fscal,dy10);
441 tz = _mm_mul_pd(fscal,dz10);
443 /* Update vectorial force */
444 fix1 = _mm_add_pd(fix1,tx);
445 fiy1 = _mm_add_pd(fiy1,ty);
446 fiz1 = _mm_add_pd(fiz1,tz);
448 fjx0 = _mm_add_pd(fjx0,tx);
449 fjy0 = _mm_add_pd(fjy0,ty);
450 fjz0 = _mm_add_pd(fjz0,tz);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r11 = _mm_mul_pd(rsq11,rinv11);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_pd(r11,ewtabscale);
462 ewitab = _mm_cvttpd_epi32(ewrt);
463 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
464 ewitab = _mm_slli_epi32(ewitab,2);
465 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
466 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
467 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
468 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
469 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
470 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
471 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
472 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
473 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
474 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velecsum = _mm_add_pd(velecsum,velec);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_pd(fscal,dx11);
483 ty = _mm_mul_pd(fscal,dy11);
484 tz = _mm_mul_pd(fscal,dz11);
486 /* Update vectorial force */
487 fix1 = _mm_add_pd(fix1,tx);
488 fiy1 = _mm_add_pd(fiy1,ty);
489 fiz1 = _mm_add_pd(fiz1,tz);
491 fjx1 = _mm_add_pd(fjx1,tx);
492 fjy1 = _mm_add_pd(fjy1,ty);
493 fjz1 = _mm_add_pd(fjz1,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 r12 = _mm_mul_pd(rsq12,rinv12);
501 /* EWALD ELECTROSTATICS */
503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
504 ewrt = _mm_mul_pd(r12,ewtabscale);
505 ewitab = _mm_cvttpd_epi32(ewrt);
506 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
507 ewitab = _mm_slli_epi32(ewitab,2);
508 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
509 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
510 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
511 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
512 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
513 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
514 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
515 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
516 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
517 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velecsum = _mm_add_pd(velecsum,velec);
524 /* Calculate temporary vectorial force */
525 tx = _mm_mul_pd(fscal,dx12);
526 ty = _mm_mul_pd(fscal,dy12);
527 tz = _mm_mul_pd(fscal,dz12);
529 /* Update vectorial force */
530 fix1 = _mm_add_pd(fix1,tx);
531 fiy1 = _mm_add_pd(fiy1,ty);
532 fiz1 = _mm_add_pd(fiz1,tz);
534 fjx2 = _mm_add_pd(fjx2,tx);
535 fjy2 = _mm_add_pd(fjy2,ty);
536 fjz2 = _mm_add_pd(fjz2,tz);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r20 = _mm_mul_pd(rsq20,rinv20);
544 /* EWALD ELECTROSTATICS */
546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
547 ewrt = _mm_mul_pd(r20,ewtabscale);
548 ewitab = _mm_cvttpd_epi32(ewrt);
549 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
550 ewitab = _mm_slli_epi32(ewitab,2);
551 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
552 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
553 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
554 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
555 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
556 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
557 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
558 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
559 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
560 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velecsum = _mm_add_pd(velecsum,velec);
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_pd(fscal,dx20);
569 ty = _mm_mul_pd(fscal,dy20);
570 tz = _mm_mul_pd(fscal,dz20);
572 /* Update vectorial force */
573 fix2 = _mm_add_pd(fix2,tx);
574 fiy2 = _mm_add_pd(fiy2,ty);
575 fiz2 = _mm_add_pd(fiz2,tz);
577 fjx0 = _mm_add_pd(fjx0,tx);
578 fjy0 = _mm_add_pd(fjy0,ty);
579 fjz0 = _mm_add_pd(fjz0,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 r21 = _mm_mul_pd(rsq21,rinv21);
587 /* EWALD ELECTROSTATICS */
589 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
590 ewrt = _mm_mul_pd(r21,ewtabscale);
591 ewitab = _mm_cvttpd_epi32(ewrt);
592 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
593 ewitab = _mm_slli_epi32(ewitab,2);
594 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
595 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
596 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
597 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
598 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
599 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
600 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
601 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
602 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
603 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velecsum = _mm_add_pd(velecsum,velec);
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_pd(fscal,dx21);
612 ty = _mm_mul_pd(fscal,dy21);
613 tz = _mm_mul_pd(fscal,dz21);
615 /* Update vectorial force */
616 fix2 = _mm_add_pd(fix2,tx);
617 fiy2 = _mm_add_pd(fiy2,ty);
618 fiz2 = _mm_add_pd(fiz2,tz);
620 fjx1 = _mm_add_pd(fjx1,tx);
621 fjy1 = _mm_add_pd(fjy1,ty);
622 fjz1 = _mm_add_pd(fjz1,tz);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 r22 = _mm_mul_pd(rsq22,rinv22);
630 /* EWALD ELECTROSTATICS */
632 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
633 ewrt = _mm_mul_pd(r22,ewtabscale);
634 ewitab = _mm_cvttpd_epi32(ewrt);
635 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
636 ewitab = _mm_slli_epi32(ewitab,2);
637 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
638 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
639 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
640 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
641 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
642 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
643 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
644 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
645 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
646 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velecsum = _mm_add_pd(velecsum,velec);
653 /* Calculate temporary vectorial force */
654 tx = _mm_mul_pd(fscal,dx22);
655 ty = _mm_mul_pd(fscal,dy22);
656 tz = _mm_mul_pd(fscal,dz22);
658 /* Update vectorial force */
659 fix2 = _mm_add_pd(fix2,tx);
660 fiy2 = _mm_add_pd(fiy2,ty);
661 fiz2 = _mm_add_pd(fiz2,tz);
663 fjx2 = _mm_add_pd(fjx2,tx);
664 fjy2 = _mm_add_pd(fjy2,ty);
665 fjz2 = _mm_add_pd(fjz2,tz);
667 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
669 /* Inner loop uses 381 flops */
676 j_coord_offsetA = DIM*jnrA;
678 /* load j atom coordinates */
679 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
680 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
682 /* Calculate displacement vector */
683 dx00 = _mm_sub_pd(ix0,jx0);
684 dy00 = _mm_sub_pd(iy0,jy0);
685 dz00 = _mm_sub_pd(iz0,jz0);
686 dx01 = _mm_sub_pd(ix0,jx1);
687 dy01 = _mm_sub_pd(iy0,jy1);
688 dz01 = _mm_sub_pd(iz0,jz1);
689 dx02 = _mm_sub_pd(ix0,jx2);
690 dy02 = _mm_sub_pd(iy0,jy2);
691 dz02 = _mm_sub_pd(iz0,jz2);
692 dx10 = _mm_sub_pd(ix1,jx0);
693 dy10 = _mm_sub_pd(iy1,jy0);
694 dz10 = _mm_sub_pd(iz1,jz0);
695 dx11 = _mm_sub_pd(ix1,jx1);
696 dy11 = _mm_sub_pd(iy1,jy1);
697 dz11 = _mm_sub_pd(iz1,jz1);
698 dx12 = _mm_sub_pd(ix1,jx2);
699 dy12 = _mm_sub_pd(iy1,jy2);
700 dz12 = _mm_sub_pd(iz1,jz2);
701 dx20 = _mm_sub_pd(ix2,jx0);
702 dy20 = _mm_sub_pd(iy2,jy0);
703 dz20 = _mm_sub_pd(iz2,jz0);
704 dx21 = _mm_sub_pd(ix2,jx1);
705 dy21 = _mm_sub_pd(iy2,jy1);
706 dz21 = _mm_sub_pd(iz2,jz1);
707 dx22 = _mm_sub_pd(ix2,jx2);
708 dy22 = _mm_sub_pd(iy2,jy2);
709 dz22 = _mm_sub_pd(iz2,jz2);
711 /* Calculate squared distance and things based on it */
712 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
713 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
714 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
715 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
716 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
717 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
718 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
719 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
720 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
722 rinv00 = gmx_mm_invsqrt_pd(rsq00);
723 rinv01 = gmx_mm_invsqrt_pd(rsq01);
724 rinv02 = gmx_mm_invsqrt_pd(rsq02);
725 rinv10 = gmx_mm_invsqrt_pd(rsq10);
726 rinv11 = gmx_mm_invsqrt_pd(rsq11);
727 rinv12 = gmx_mm_invsqrt_pd(rsq12);
728 rinv20 = gmx_mm_invsqrt_pd(rsq20);
729 rinv21 = gmx_mm_invsqrt_pd(rsq21);
730 rinv22 = gmx_mm_invsqrt_pd(rsq22);
732 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
733 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
734 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
735 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
736 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
737 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
738 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
739 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
740 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
742 fjx0 = _mm_setzero_pd();
743 fjy0 = _mm_setzero_pd();
744 fjz0 = _mm_setzero_pd();
745 fjx1 = _mm_setzero_pd();
746 fjy1 = _mm_setzero_pd();
747 fjz1 = _mm_setzero_pd();
748 fjx2 = _mm_setzero_pd();
749 fjy2 = _mm_setzero_pd();
750 fjz2 = _mm_setzero_pd();
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 r00 = _mm_mul_pd(rsq00,rinv00);
758 /* EWALD ELECTROSTATICS */
760 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
761 ewrt = _mm_mul_pd(r00,ewtabscale);
762 ewitab = _mm_cvttpd_epi32(ewrt);
763 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
764 ewitab = _mm_slli_epi32(ewitab,2);
765 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
766 ewtabD = _mm_setzero_pd();
767 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
768 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
769 ewtabFn = _mm_setzero_pd();
770 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
771 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
772 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
773 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
774 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
776 /* LENNARD-JONES DISPERSION/REPULSION */
778 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
779 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
780 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
781 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
782 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
786 velecsum = _mm_add_pd(velecsum,velec);
787 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
788 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
790 fscal = _mm_add_pd(felec,fvdw);
792 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
794 /* Calculate temporary vectorial force */
795 tx = _mm_mul_pd(fscal,dx00);
796 ty = _mm_mul_pd(fscal,dy00);
797 tz = _mm_mul_pd(fscal,dz00);
799 /* Update vectorial force */
800 fix0 = _mm_add_pd(fix0,tx);
801 fiy0 = _mm_add_pd(fiy0,ty);
802 fiz0 = _mm_add_pd(fiz0,tz);
804 fjx0 = _mm_add_pd(fjx0,tx);
805 fjy0 = _mm_add_pd(fjy0,ty);
806 fjz0 = _mm_add_pd(fjz0,tz);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 r01 = _mm_mul_pd(rsq01,rinv01);
814 /* EWALD ELECTROSTATICS */
816 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
817 ewrt = _mm_mul_pd(r01,ewtabscale);
818 ewitab = _mm_cvttpd_epi32(ewrt);
819 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
820 ewitab = _mm_slli_epi32(ewitab,2);
821 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
822 ewtabD = _mm_setzero_pd();
823 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
824 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
825 ewtabFn = _mm_setzero_pd();
826 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
827 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
828 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
829 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
830 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
834 velecsum = _mm_add_pd(velecsum,velec);
838 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
840 /* Calculate temporary vectorial force */
841 tx = _mm_mul_pd(fscal,dx01);
842 ty = _mm_mul_pd(fscal,dy01);
843 tz = _mm_mul_pd(fscal,dz01);
845 /* Update vectorial force */
846 fix0 = _mm_add_pd(fix0,tx);
847 fiy0 = _mm_add_pd(fiy0,ty);
848 fiz0 = _mm_add_pd(fiz0,tz);
850 fjx1 = _mm_add_pd(fjx1,tx);
851 fjy1 = _mm_add_pd(fjy1,ty);
852 fjz1 = _mm_add_pd(fjz1,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 r02 = _mm_mul_pd(rsq02,rinv02);
860 /* EWALD ELECTROSTATICS */
862 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
863 ewrt = _mm_mul_pd(r02,ewtabscale);
864 ewitab = _mm_cvttpd_epi32(ewrt);
865 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
866 ewitab = _mm_slli_epi32(ewitab,2);
867 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
868 ewtabD = _mm_setzero_pd();
869 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
870 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
871 ewtabFn = _mm_setzero_pd();
872 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
873 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
874 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
875 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
876 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
878 /* Update potential sum for this i atom from the interaction with this j atom. */
879 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
880 velecsum = _mm_add_pd(velecsum,velec);
884 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
886 /* Calculate temporary vectorial force */
887 tx = _mm_mul_pd(fscal,dx02);
888 ty = _mm_mul_pd(fscal,dy02);
889 tz = _mm_mul_pd(fscal,dz02);
891 /* Update vectorial force */
892 fix0 = _mm_add_pd(fix0,tx);
893 fiy0 = _mm_add_pd(fiy0,ty);
894 fiz0 = _mm_add_pd(fiz0,tz);
896 fjx2 = _mm_add_pd(fjx2,tx);
897 fjy2 = _mm_add_pd(fjy2,ty);
898 fjz2 = _mm_add_pd(fjz2,tz);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 r10 = _mm_mul_pd(rsq10,rinv10);
906 /* EWALD ELECTROSTATICS */
908 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
909 ewrt = _mm_mul_pd(r10,ewtabscale);
910 ewitab = _mm_cvttpd_epi32(ewrt);
911 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
912 ewitab = _mm_slli_epi32(ewitab,2);
913 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
914 ewtabD = _mm_setzero_pd();
915 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
916 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
917 ewtabFn = _mm_setzero_pd();
918 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
919 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
920 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
921 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
922 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
924 /* Update potential sum for this i atom from the interaction with this j atom. */
925 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
926 velecsum = _mm_add_pd(velecsum,velec);
930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
932 /* Calculate temporary vectorial force */
933 tx = _mm_mul_pd(fscal,dx10);
934 ty = _mm_mul_pd(fscal,dy10);
935 tz = _mm_mul_pd(fscal,dz10);
937 /* Update vectorial force */
938 fix1 = _mm_add_pd(fix1,tx);
939 fiy1 = _mm_add_pd(fiy1,ty);
940 fiz1 = _mm_add_pd(fiz1,tz);
942 fjx0 = _mm_add_pd(fjx0,tx);
943 fjy0 = _mm_add_pd(fjy0,ty);
944 fjz0 = _mm_add_pd(fjz0,tz);
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 r11 = _mm_mul_pd(rsq11,rinv11);
952 /* EWALD ELECTROSTATICS */
954 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
955 ewrt = _mm_mul_pd(r11,ewtabscale);
956 ewitab = _mm_cvttpd_epi32(ewrt);
957 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
958 ewitab = _mm_slli_epi32(ewitab,2);
959 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
960 ewtabD = _mm_setzero_pd();
961 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
962 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
963 ewtabFn = _mm_setzero_pd();
964 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
965 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
966 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
967 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
968 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
970 /* Update potential sum for this i atom from the interaction with this j atom. */
971 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
972 velecsum = _mm_add_pd(velecsum,velec);
976 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
978 /* Calculate temporary vectorial force */
979 tx = _mm_mul_pd(fscal,dx11);
980 ty = _mm_mul_pd(fscal,dy11);
981 tz = _mm_mul_pd(fscal,dz11);
983 /* Update vectorial force */
984 fix1 = _mm_add_pd(fix1,tx);
985 fiy1 = _mm_add_pd(fiy1,ty);
986 fiz1 = _mm_add_pd(fiz1,tz);
988 fjx1 = _mm_add_pd(fjx1,tx);
989 fjy1 = _mm_add_pd(fjy1,ty);
990 fjz1 = _mm_add_pd(fjz1,tz);
992 /**************************
993 * CALCULATE INTERACTIONS *
994 **************************/
996 r12 = _mm_mul_pd(rsq12,rinv12);
998 /* EWALD ELECTROSTATICS */
1000 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1001 ewrt = _mm_mul_pd(r12,ewtabscale);
1002 ewitab = _mm_cvttpd_epi32(ewrt);
1003 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1004 ewitab = _mm_slli_epi32(ewitab,2);
1005 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1006 ewtabD = _mm_setzero_pd();
1007 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1008 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1009 ewtabFn = _mm_setzero_pd();
1010 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1011 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1012 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1013 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1014 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1016 /* Update potential sum for this i atom from the interaction with this j atom. */
1017 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1018 velecsum = _mm_add_pd(velecsum,velec);
1022 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1024 /* Calculate temporary vectorial force */
1025 tx = _mm_mul_pd(fscal,dx12);
1026 ty = _mm_mul_pd(fscal,dy12);
1027 tz = _mm_mul_pd(fscal,dz12);
1029 /* Update vectorial force */
1030 fix1 = _mm_add_pd(fix1,tx);
1031 fiy1 = _mm_add_pd(fiy1,ty);
1032 fiz1 = _mm_add_pd(fiz1,tz);
1034 fjx2 = _mm_add_pd(fjx2,tx);
1035 fjy2 = _mm_add_pd(fjy2,ty);
1036 fjz2 = _mm_add_pd(fjz2,tz);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 r20 = _mm_mul_pd(rsq20,rinv20);
1044 /* EWALD ELECTROSTATICS */
1046 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1047 ewrt = _mm_mul_pd(r20,ewtabscale);
1048 ewitab = _mm_cvttpd_epi32(ewrt);
1049 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1050 ewitab = _mm_slli_epi32(ewitab,2);
1051 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1052 ewtabD = _mm_setzero_pd();
1053 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1054 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1055 ewtabFn = _mm_setzero_pd();
1056 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1057 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1058 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1059 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1060 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1062 /* Update potential sum for this i atom from the interaction with this j atom. */
1063 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1064 velecsum = _mm_add_pd(velecsum,velec);
1068 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1070 /* Calculate temporary vectorial force */
1071 tx = _mm_mul_pd(fscal,dx20);
1072 ty = _mm_mul_pd(fscal,dy20);
1073 tz = _mm_mul_pd(fscal,dz20);
1075 /* Update vectorial force */
1076 fix2 = _mm_add_pd(fix2,tx);
1077 fiy2 = _mm_add_pd(fiy2,ty);
1078 fiz2 = _mm_add_pd(fiz2,tz);
1080 fjx0 = _mm_add_pd(fjx0,tx);
1081 fjy0 = _mm_add_pd(fjy0,ty);
1082 fjz0 = _mm_add_pd(fjz0,tz);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 r21 = _mm_mul_pd(rsq21,rinv21);
1090 /* EWALD ELECTROSTATICS */
1092 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1093 ewrt = _mm_mul_pd(r21,ewtabscale);
1094 ewitab = _mm_cvttpd_epi32(ewrt);
1095 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1096 ewitab = _mm_slli_epi32(ewitab,2);
1097 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1098 ewtabD = _mm_setzero_pd();
1099 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1100 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1101 ewtabFn = _mm_setzero_pd();
1102 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1103 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1104 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1105 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1106 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1108 /* Update potential sum for this i atom from the interaction with this j atom. */
1109 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1110 velecsum = _mm_add_pd(velecsum,velec);
1114 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1116 /* Calculate temporary vectorial force */
1117 tx = _mm_mul_pd(fscal,dx21);
1118 ty = _mm_mul_pd(fscal,dy21);
1119 tz = _mm_mul_pd(fscal,dz21);
1121 /* Update vectorial force */
1122 fix2 = _mm_add_pd(fix2,tx);
1123 fiy2 = _mm_add_pd(fiy2,ty);
1124 fiz2 = _mm_add_pd(fiz2,tz);
1126 fjx1 = _mm_add_pd(fjx1,tx);
1127 fjy1 = _mm_add_pd(fjy1,ty);
1128 fjz1 = _mm_add_pd(fjz1,tz);
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 r22 = _mm_mul_pd(rsq22,rinv22);
1136 /* EWALD ELECTROSTATICS */
1138 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1139 ewrt = _mm_mul_pd(r22,ewtabscale);
1140 ewitab = _mm_cvttpd_epi32(ewrt);
1141 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1142 ewitab = _mm_slli_epi32(ewitab,2);
1143 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1144 ewtabD = _mm_setzero_pd();
1145 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1146 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1147 ewtabFn = _mm_setzero_pd();
1148 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1149 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1150 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1151 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1152 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1154 /* Update potential sum for this i atom from the interaction with this j atom. */
1155 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1156 velecsum = _mm_add_pd(velecsum,velec);
1160 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_pd(fscal,dx22);
1164 ty = _mm_mul_pd(fscal,dy22);
1165 tz = _mm_mul_pd(fscal,dz22);
1167 /* Update vectorial force */
1168 fix2 = _mm_add_pd(fix2,tx);
1169 fiy2 = _mm_add_pd(fiy2,ty);
1170 fiz2 = _mm_add_pd(fiz2,tz);
1172 fjx2 = _mm_add_pd(fjx2,tx);
1173 fjy2 = _mm_add_pd(fjy2,ty);
1174 fjz2 = _mm_add_pd(fjz2,tz);
1176 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1178 /* Inner loop uses 381 flops */
1181 /* End of innermost loop */
1183 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1184 f+i_coord_offset,fshift+i_shift_offset);
1187 /* Update potential energies */
1188 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1189 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1191 /* Increment number of inner iterations */
1192 inneriter += j_index_end - j_index_start;
1194 /* Outer loop uses 20 flops */
1197 /* Increment number of outer iterations */
1200 /* Update outer/inner flops */
1202 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*381);
1205 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_double
1206 * Electrostatics interaction: Ewald
1207 * VdW interaction: LennardJones
1208 * Geometry: Water3-Water3
1209 * Calculate force/pot: Force
1212 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_double
1213 (t_nblist * gmx_restrict nlist,
1214 rvec * gmx_restrict xx,
1215 rvec * gmx_restrict ff,
1216 t_forcerec * gmx_restrict fr,
1217 t_mdatoms * gmx_restrict mdatoms,
1218 nb_kernel_data_t * gmx_restrict kernel_data,
1219 t_nrnb * gmx_restrict nrnb)
1221 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1222 * just 0 for non-waters.
1223 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1224 * jnr indices corresponding to data put in the four positions in the SIMD register.
1226 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1227 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1229 int j_coord_offsetA,j_coord_offsetB;
1230 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1231 real rcutoff_scalar;
1232 real *shiftvec,*fshift,*x,*f;
1233 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1235 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1237 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1239 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1240 int vdwjidx0A,vdwjidx0B;
1241 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1242 int vdwjidx1A,vdwjidx1B;
1243 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1244 int vdwjidx2A,vdwjidx2B;
1245 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1246 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1247 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1248 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1249 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1250 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1251 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1252 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1253 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1254 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1255 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1258 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1261 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1262 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1264 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1266 __m128d dummy_mask,cutoff_mask;
1267 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1268 __m128d one = _mm_set1_pd(1.0);
1269 __m128d two = _mm_set1_pd(2.0);
1275 jindex = nlist->jindex;
1277 shiftidx = nlist->shift;
1279 shiftvec = fr->shift_vec[0];
1280 fshift = fr->fshift[0];
1281 facel = _mm_set1_pd(fr->epsfac);
1282 charge = mdatoms->chargeA;
1283 nvdwtype = fr->ntype;
1284 vdwparam = fr->nbfp;
1285 vdwtype = mdatoms->typeA;
1287 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1288 ewtab = fr->ic->tabq_coul_F;
1289 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1290 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1292 /* Setup water-specific parameters */
1293 inr = nlist->iinr[0];
1294 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1295 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1296 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1297 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1299 jq0 = _mm_set1_pd(charge[inr+0]);
1300 jq1 = _mm_set1_pd(charge[inr+1]);
1301 jq2 = _mm_set1_pd(charge[inr+2]);
1302 vdwjidx0A = 2*vdwtype[inr+0];
1303 qq00 = _mm_mul_pd(iq0,jq0);
1304 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1305 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1306 qq01 = _mm_mul_pd(iq0,jq1);
1307 qq02 = _mm_mul_pd(iq0,jq2);
1308 qq10 = _mm_mul_pd(iq1,jq0);
1309 qq11 = _mm_mul_pd(iq1,jq1);
1310 qq12 = _mm_mul_pd(iq1,jq2);
1311 qq20 = _mm_mul_pd(iq2,jq0);
1312 qq21 = _mm_mul_pd(iq2,jq1);
1313 qq22 = _mm_mul_pd(iq2,jq2);
1315 /* Avoid stupid compiler warnings */
1317 j_coord_offsetA = 0;
1318 j_coord_offsetB = 0;
1323 /* Start outer loop over neighborlists */
1324 for(iidx=0; iidx<nri; iidx++)
1326 /* Load shift vector for this list */
1327 i_shift_offset = DIM*shiftidx[iidx];
1329 /* Load limits for loop over neighbors */
1330 j_index_start = jindex[iidx];
1331 j_index_end = jindex[iidx+1];
1333 /* Get outer coordinate index */
1335 i_coord_offset = DIM*inr;
1337 /* Load i particle coords and add shift vector */
1338 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1339 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1341 fix0 = _mm_setzero_pd();
1342 fiy0 = _mm_setzero_pd();
1343 fiz0 = _mm_setzero_pd();
1344 fix1 = _mm_setzero_pd();
1345 fiy1 = _mm_setzero_pd();
1346 fiz1 = _mm_setzero_pd();
1347 fix2 = _mm_setzero_pd();
1348 fiy2 = _mm_setzero_pd();
1349 fiz2 = _mm_setzero_pd();
1351 /* Start inner kernel loop */
1352 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1355 /* Get j neighbor index, and coordinate index */
1357 jnrB = jjnr[jidx+1];
1358 j_coord_offsetA = DIM*jnrA;
1359 j_coord_offsetB = DIM*jnrB;
1361 /* load j atom coordinates */
1362 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1363 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1365 /* Calculate displacement vector */
1366 dx00 = _mm_sub_pd(ix0,jx0);
1367 dy00 = _mm_sub_pd(iy0,jy0);
1368 dz00 = _mm_sub_pd(iz0,jz0);
1369 dx01 = _mm_sub_pd(ix0,jx1);
1370 dy01 = _mm_sub_pd(iy0,jy1);
1371 dz01 = _mm_sub_pd(iz0,jz1);
1372 dx02 = _mm_sub_pd(ix0,jx2);
1373 dy02 = _mm_sub_pd(iy0,jy2);
1374 dz02 = _mm_sub_pd(iz0,jz2);
1375 dx10 = _mm_sub_pd(ix1,jx0);
1376 dy10 = _mm_sub_pd(iy1,jy0);
1377 dz10 = _mm_sub_pd(iz1,jz0);
1378 dx11 = _mm_sub_pd(ix1,jx1);
1379 dy11 = _mm_sub_pd(iy1,jy1);
1380 dz11 = _mm_sub_pd(iz1,jz1);
1381 dx12 = _mm_sub_pd(ix1,jx2);
1382 dy12 = _mm_sub_pd(iy1,jy2);
1383 dz12 = _mm_sub_pd(iz1,jz2);
1384 dx20 = _mm_sub_pd(ix2,jx0);
1385 dy20 = _mm_sub_pd(iy2,jy0);
1386 dz20 = _mm_sub_pd(iz2,jz0);
1387 dx21 = _mm_sub_pd(ix2,jx1);
1388 dy21 = _mm_sub_pd(iy2,jy1);
1389 dz21 = _mm_sub_pd(iz2,jz1);
1390 dx22 = _mm_sub_pd(ix2,jx2);
1391 dy22 = _mm_sub_pd(iy2,jy2);
1392 dz22 = _mm_sub_pd(iz2,jz2);
1394 /* Calculate squared distance and things based on it */
1395 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1396 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1397 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1398 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1399 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1400 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1401 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1402 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1403 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1405 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1406 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1407 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1408 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1409 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1410 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1411 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1412 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1413 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1415 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1416 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1417 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1418 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1419 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1420 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1421 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1422 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1423 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1425 fjx0 = _mm_setzero_pd();
1426 fjy0 = _mm_setzero_pd();
1427 fjz0 = _mm_setzero_pd();
1428 fjx1 = _mm_setzero_pd();
1429 fjy1 = _mm_setzero_pd();
1430 fjz1 = _mm_setzero_pd();
1431 fjx2 = _mm_setzero_pd();
1432 fjy2 = _mm_setzero_pd();
1433 fjz2 = _mm_setzero_pd();
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 r00 = _mm_mul_pd(rsq00,rinv00);
1441 /* EWALD ELECTROSTATICS */
1443 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1444 ewrt = _mm_mul_pd(r00,ewtabscale);
1445 ewitab = _mm_cvttpd_epi32(ewrt);
1446 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1447 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1449 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1450 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1452 /* LENNARD-JONES DISPERSION/REPULSION */
1454 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1455 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1457 fscal = _mm_add_pd(felec,fvdw);
1459 /* Calculate temporary vectorial force */
1460 tx = _mm_mul_pd(fscal,dx00);
1461 ty = _mm_mul_pd(fscal,dy00);
1462 tz = _mm_mul_pd(fscal,dz00);
1464 /* Update vectorial force */
1465 fix0 = _mm_add_pd(fix0,tx);
1466 fiy0 = _mm_add_pd(fiy0,ty);
1467 fiz0 = _mm_add_pd(fiz0,tz);
1469 fjx0 = _mm_add_pd(fjx0,tx);
1470 fjy0 = _mm_add_pd(fjy0,ty);
1471 fjz0 = _mm_add_pd(fjz0,tz);
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 r01 = _mm_mul_pd(rsq01,rinv01);
1479 /* EWALD ELECTROSTATICS */
1481 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1482 ewrt = _mm_mul_pd(r01,ewtabscale);
1483 ewitab = _mm_cvttpd_epi32(ewrt);
1484 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1485 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1487 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1488 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1492 /* Calculate temporary vectorial force */
1493 tx = _mm_mul_pd(fscal,dx01);
1494 ty = _mm_mul_pd(fscal,dy01);
1495 tz = _mm_mul_pd(fscal,dz01);
1497 /* Update vectorial force */
1498 fix0 = _mm_add_pd(fix0,tx);
1499 fiy0 = _mm_add_pd(fiy0,ty);
1500 fiz0 = _mm_add_pd(fiz0,tz);
1502 fjx1 = _mm_add_pd(fjx1,tx);
1503 fjy1 = _mm_add_pd(fjy1,ty);
1504 fjz1 = _mm_add_pd(fjz1,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 r02 = _mm_mul_pd(rsq02,rinv02);
1512 /* EWALD ELECTROSTATICS */
1514 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1515 ewrt = _mm_mul_pd(r02,ewtabscale);
1516 ewitab = _mm_cvttpd_epi32(ewrt);
1517 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1518 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1520 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1521 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1525 /* Calculate temporary vectorial force */
1526 tx = _mm_mul_pd(fscal,dx02);
1527 ty = _mm_mul_pd(fscal,dy02);
1528 tz = _mm_mul_pd(fscal,dz02);
1530 /* Update vectorial force */
1531 fix0 = _mm_add_pd(fix0,tx);
1532 fiy0 = _mm_add_pd(fiy0,ty);
1533 fiz0 = _mm_add_pd(fiz0,tz);
1535 fjx2 = _mm_add_pd(fjx2,tx);
1536 fjy2 = _mm_add_pd(fjy2,ty);
1537 fjz2 = _mm_add_pd(fjz2,tz);
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1543 r10 = _mm_mul_pd(rsq10,rinv10);
1545 /* EWALD ELECTROSTATICS */
1547 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1548 ewrt = _mm_mul_pd(r10,ewtabscale);
1549 ewitab = _mm_cvttpd_epi32(ewrt);
1550 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1551 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1553 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1554 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1558 /* Calculate temporary vectorial force */
1559 tx = _mm_mul_pd(fscal,dx10);
1560 ty = _mm_mul_pd(fscal,dy10);
1561 tz = _mm_mul_pd(fscal,dz10);
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 fjx0 = _mm_add_pd(fjx0,tx);
1569 fjy0 = _mm_add_pd(fjy0,ty);
1570 fjz0 = _mm_add_pd(fjz0,tz);
1572 /**************************
1573 * CALCULATE INTERACTIONS *
1574 **************************/
1576 r11 = _mm_mul_pd(rsq11,rinv11);
1578 /* EWALD ELECTROSTATICS */
1580 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1581 ewrt = _mm_mul_pd(r11,ewtabscale);
1582 ewitab = _mm_cvttpd_epi32(ewrt);
1583 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1584 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1586 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1587 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1591 /* Calculate temporary vectorial force */
1592 tx = _mm_mul_pd(fscal,dx11);
1593 ty = _mm_mul_pd(fscal,dy11);
1594 tz = _mm_mul_pd(fscal,dz11);
1596 /* Update vectorial force */
1597 fix1 = _mm_add_pd(fix1,tx);
1598 fiy1 = _mm_add_pd(fiy1,ty);
1599 fiz1 = _mm_add_pd(fiz1,tz);
1601 fjx1 = _mm_add_pd(fjx1,tx);
1602 fjy1 = _mm_add_pd(fjy1,ty);
1603 fjz1 = _mm_add_pd(fjz1,tz);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 r12 = _mm_mul_pd(rsq12,rinv12);
1611 /* EWALD ELECTROSTATICS */
1613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1614 ewrt = _mm_mul_pd(r12,ewtabscale);
1615 ewitab = _mm_cvttpd_epi32(ewrt);
1616 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1617 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1619 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1620 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1624 /* Calculate temporary vectorial force */
1625 tx = _mm_mul_pd(fscal,dx12);
1626 ty = _mm_mul_pd(fscal,dy12);
1627 tz = _mm_mul_pd(fscal,dz12);
1629 /* Update vectorial force */
1630 fix1 = _mm_add_pd(fix1,tx);
1631 fiy1 = _mm_add_pd(fiy1,ty);
1632 fiz1 = _mm_add_pd(fiz1,tz);
1634 fjx2 = _mm_add_pd(fjx2,tx);
1635 fjy2 = _mm_add_pd(fjy2,ty);
1636 fjz2 = _mm_add_pd(fjz2,tz);
1638 /**************************
1639 * CALCULATE INTERACTIONS *
1640 **************************/
1642 r20 = _mm_mul_pd(rsq20,rinv20);
1644 /* EWALD ELECTROSTATICS */
1646 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1647 ewrt = _mm_mul_pd(r20,ewtabscale);
1648 ewitab = _mm_cvttpd_epi32(ewrt);
1649 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1650 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1652 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1653 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1657 /* Calculate temporary vectorial force */
1658 tx = _mm_mul_pd(fscal,dx20);
1659 ty = _mm_mul_pd(fscal,dy20);
1660 tz = _mm_mul_pd(fscal,dz20);
1662 /* Update vectorial force */
1663 fix2 = _mm_add_pd(fix2,tx);
1664 fiy2 = _mm_add_pd(fiy2,ty);
1665 fiz2 = _mm_add_pd(fiz2,tz);
1667 fjx0 = _mm_add_pd(fjx0,tx);
1668 fjy0 = _mm_add_pd(fjy0,ty);
1669 fjz0 = _mm_add_pd(fjz0,tz);
1671 /**************************
1672 * CALCULATE INTERACTIONS *
1673 **************************/
1675 r21 = _mm_mul_pd(rsq21,rinv21);
1677 /* EWALD ELECTROSTATICS */
1679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1680 ewrt = _mm_mul_pd(r21,ewtabscale);
1681 ewitab = _mm_cvttpd_epi32(ewrt);
1682 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1683 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1685 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1686 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1690 /* Calculate temporary vectorial force */
1691 tx = _mm_mul_pd(fscal,dx21);
1692 ty = _mm_mul_pd(fscal,dy21);
1693 tz = _mm_mul_pd(fscal,dz21);
1695 /* Update vectorial force */
1696 fix2 = _mm_add_pd(fix2,tx);
1697 fiy2 = _mm_add_pd(fiy2,ty);
1698 fiz2 = _mm_add_pd(fiz2,tz);
1700 fjx1 = _mm_add_pd(fjx1,tx);
1701 fjy1 = _mm_add_pd(fjy1,ty);
1702 fjz1 = _mm_add_pd(fjz1,tz);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 r22 = _mm_mul_pd(rsq22,rinv22);
1710 /* EWALD ELECTROSTATICS */
1712 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1713 ewrt = _mm_mul_pd(r22,ewtabscale);
1714 ewitab = _mm_cvttpd_epi32(ewrt);
1715 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1716 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1718 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1719 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1723 /* Calculate temporary vectorial force */
1724 tx = _mm_mul_pd(fscal,dx22);
1725 ty = _mm_mul_pd(fscal,dy22);
1726 tz = _mm_mul_pd(fscal,dz22);
1728 /* Update vectorial force */
1729 fix2 = _mm_add_pd(fix2,tx);
1730 fiy2 = _mm_add_pd(fiy2,ty);
1731 fiz2 = _mm_add_pd(fiz2,tz);
1733 fjx2 = _mm_add_pd(fjx2,tx);
1734 fjy2 = _mm_add_pd(fjy2,ty);
1735 fjz2 = _mm_add_pd(fjz2,tz);
1737 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1739 /* Inner loop uses 331 flops */
1742 if(jidx<j_index_end)
1746 j_coord_offsetA = DIM*jnrA;
1748 /* load j atom coordinates */
1749 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1750 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1752 /* Calculate displacement vector */
1753 dx00 = _mm_sub_pd(ix0,jx0);
1754 dy00 = _mm_sub_pd(iy0,jy0);
1755 dz00 = _mm_sub_pd(iz0,jz0);
1756 dx01 = _mm_sub_pd(ix0,jx1);
1757 dy01 = _mm_sub_pd(iy0,jy1);
1758 dz01 = _mm_sub_pd(iz0,jz1);
1759 dx02 = _mm_sub_pd(ix0,jx2);
1760 dy02 = _mm_sub_pd(iy0,jy2);
1761 dz02 = _mm_sub_pd(iz0,jz2);
1762 dx10 = _mm_sub_pd(ix1,jx0);
1763 dy10 = _mm_sub_pd(iy1,jy0);
1764 dz10 = _mm_sub_pd(iz1,jz0);
1765 dx11 = _mm_sub_pd(ix1,jx1);
1766 dy11 = _mm_sub_pd(iy1,jy1);
1767 dz11 = _mm_sub_pd(iz1,jz1);
1768 dx12 = _mm_sub_pd(ix1,jx2);
1769 dy12 = _mm_sub_pd(iy1,jy2);
1770 dz12 = _mm_sub_pd(iz1,jz2);
1771 dx20 = _mm_sub_pd(ix2,jx0);
1772 dy20 = _mm_sub_pd(iy2,jy0);
1773 dz20 = _mm_sub_pd(iz2,jz0);
1774 dx21 = _mm_sub_pd(ix2,jx1);
1775 dy21 = _mm_sub_pd(iy2,jy1);
1776 dz21 = _mm_sub_pd(iz2,jz1);
1777 dx22 = _mm_sub_pd(ix2,jx2);
1778 dy22 = _mm_sub_pd(iy2,jy2);
1779 dz22 = _mm_sub_pd(iz2,jz2);
1781 /* Calculate squared distance and things based on it */
1782 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1783 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1784 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1785 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1786 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1787 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1788 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1789 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1790 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1792 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1793 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1794 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1795 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1796 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1797 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1798 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1799 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1800 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1802 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1803 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1804 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1805 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1806 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1807 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1808 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1809 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1810 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1812 fjx0 = _mm_setzero_pd();
1813 fjy0 = _mm_setzero_pd();
1814 fjz0 = _mm_setzero_pd();
1815 fjx1 = _mm_setzero_pd();
1816 fjy1 = _mm_setzero_pd();
1817 fjz1 = _mm_setzero_pd();
1818 fjx2 = _mm_setzero_pd();
1819 fjy2 = _mm_setzero_pd();
1820 fjz2 = _mm_setzero_pd();
1822 /**************************
1823 * CALCULATE INTERACTIONS *
1824 **************************/
1826 r00 = _mm_mul_pd(rsq00,rinv00);
1828 /* EWALD ELECTROSTATICS */
1830 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1831 ewrt = _mm_mul_pd(r00,ewtabscale);
1832 ewitab = _mm_cvttpd_epi32(ewrt);
1833 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1834 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1835 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1836 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1838 /* LENNARD-JONES DISPERSION/REPULSION */
1840 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1841 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1843 fscal = _mm_add_pd(felec,fvdw);
1845 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1847 /* Calculate temporary vectorial force */
1848 tx = _mm_mul_pd(fscal,dx00);
1849 ty = _mm_mul_pd(fscal,dy00);
1850 tz = _mm_mul_pd(fscal,dz00);
1852 /* Update vectorial force */
1853 fix0 = _mm_add_pd(fix0,tx);
1854 fiy0 = _mm_add_pd(fiy0,ty);
1855 fiz0 = _mm_add_pd(fiz0,tz);
1857 fjx0 = _mm_add_pd(fjx0,tx);
1858 fjy0 = _mm_add_pd(fjy0,ty);
1859 fjz0 = _mm_add_pd(fjz0,tz);
1861 /**************************
1862 * CALCULATE INTERACTIONS *
1863 **************************/
1865 r01 = _mm_mul_pd(rsq01,rinv01);
1867 /* EWALD ELECTROSTATICS */
1869 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1870 ewrt = _mm_mul_pd(r01,ewtabscale);
1871 ewitab = _mm_cvttpd_epi32(ewrt);
1872 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1873 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1874 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1875 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1879 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1881 /* Calculate temporary vectorial force */
1882 tx = _mm_mul_pd(fscal,dx01);
1883 ty = _mm_mul_pd(fscal,dy01);
1884 tz = _mm_mul_pd(fscal,dz01);
1886 /* Update vectorial force */
1887 fix0 = _mm_add_pd(fix0,tx);
1888 fiy0 = _mm_add_pd(fiy0,ty);
1889 fiz0 = _mm_add_pd(fiz0,tz);
1891 fjx1 = _mm_add_pd(fjx1,tx);
1892 fjy1 = _mm_add_pd(fjy1,ty);
1893 fjz1 = _mm_add_pd(fjz1,tz);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 r02 = _mm_mul_pd(rsq02,rinv02);
1901 /* EWALD ELECTROSTATICS */
1903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1904 ewrt = _mm_mul_pd(r02,ewtabscale);
1905 ewitab = _mm_cvttpd_epi32(ewrt);
1906 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1907 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1908 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1909 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1915 /* Calculate temporary vectorial force */
1916 tx = _mm_mul_pd(fscal,dx02);
1917 ty = _mm_mul_pd(fscal,dy02);
1918 tz = _mm_mul_pd(fscal,dz02);
1920 /* Update vectorial force */
1921 fix0 = _mm_add_pd(fix0,tx);
1922 fiy0 = _mm_add_pd(fiy0,ty);
1923 fiz0 = _mm_add_pd(fiz0,tz);
1925 fjx2 = _mm_add_pd(fjx2,tx);
1926 fjy2 = _mm_add_pd(fjy2,ty);
1927 fjz2 = _mm_add_pd(fjz2,tz);
1929 /**************************
1930 * CALCULATE INTERACTIONS *
1931 **************************/
1933 r10 = _mm_mul_pd(rsq10,rinv10);
1935 /* EWALD ELECTROSTATICS */
1937 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1938 ewrt = _mm_mul_pd(r10,ewtabscale);
1939 ewitab = _mm_cvttpd_epi32(ewrt);
1940 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1941 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1942 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1943 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1947 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1949 /* Calculate temporary vectorial force */
1950 tx = _mm_mul_pd(fscal,dx10);
1951 ty = _mm_mul_pd(fscal,dy10);
1952 tz = _mm_mul_pd(fscal,dz10);
1954 /* Update vectorial force */
1955 fix1 = _mm_add_pd(fix1,tx);
1956 fiy1 = _mm_add_pd(fiy1,ty);
1957 fiz1 = _mm_add_pd(fiz1,tz);
1959 fjx0 = _mm_add_pd(fjx0,tx);
1960 fjy0 = _mm_add_pd(fjy0,ty);
1961 fjz0 = _mm_add_pd(fjz0,tz);
1963 /**************************
1964 * CALCULATE INTERACTIONS *
1965 **************************/
1967 r11 = _mm_mul_pd(rsq11,rinv11);
1969 /* EWALD ELECTROSTATICS */
1971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1972 ewrt = _mm_mul_pd(r11,ewtabscale);
1973 ewitab = _mm_cvttpd_epi32(ewrt);
1974 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1975 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1976 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1977 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1981 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1983 /* Calculate temporary vectorial force */
1984 tx = _mm_mul_pd(fscal,dx11);
1985 ty = _mm_mul_pd(fscal,dy11);
1986 tz = _mm_mul_pd(fscal,dz11);
1988 /* Update vectorial force */
1989 fix1 = _mm_add_pd(fix1,tx);
1990 fiy1 = _mm_add_pd(fiy1,ty);
1991 fiz1 = _mm_add_pd(fiz1,tz);
1993 fjx1 = _mm_add_pd(fjx1,tx);
1994 fjy1 = _mm_add_pd(fjy1,ty);
1995 fjz1 = _mm_add_pd(fjz1,tz);
1997 /**************************
1998 * CALCULATE INTERACTIONS *
1999 **************************/
2001 r12 = _mm_mul_pd(rsq12,rinv12);
2003 /* EWALD ELECTROSTATICS */
2005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2006 ewrt = _mm_mul_pd(r12,ewtabscale);
2007 ewitab = _mm_cvttpd_epi32(ewrt);
2008 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2009 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2010 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2011 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2015 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2017 /* Calculate temporary vectorial force */
2018 tx = _mm_mul_pd(fscal,dx12);
2019 ty = _mm_mul_pd(fscal,dy12);
2020 tz = _mm_mul_pd(fscal,dz12);
2022 /* Update vectorial force */
2023 fix1 = _mm_add_pd(fix1,tx);
2024 fiy1 = _mm_add_pd(fiy1,ty);
2025 fiz1 = _mm_add_pd(fiz1,tz);
2027 fjx2 = _mm_add_pd(fjx2,tx);
2028 fjy2 = _mm_add_pd(fjy2,ty);
2029 fjz2 = _mm_add_pd(fjz2,tz);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 r20 = _mm_mul_pd(rsq20,rinv20);
2037 /* EWALD ELECTROSTATICS */
2039 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2040 ewrt = _mm_mul_pd(r20,ewtabscale);
2041 ewitab = _mm_cvttpd_epi32(ewrt);
2042 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2043 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2044 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2045 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2049 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2051 /* Calculate temporary vectorial force */
2052 tx = _mm_mul_pd(fscal,dx20);
2053 ty = _mm_mul_pd(fscal,dy20);
2054 tz = _mm_mul_pd(fscal,dz20);
2056 /* Update vectorial force */
2057 fix2 = _mm_add_pd(fix2,tx);
2058 fiy2 = _mm_add_pd(fiy2,ty);
2059 fiz2 = _mm_add_pd(fiz2,tz);
2061 fjx0 = _mm_add_pd(fjx0,tx);
2062 fjy0 = _mm_add_pd(fjy0,ty);
2063 fjz0 = _mm_add_pd(fjz0,tz);
2065 /**************************
2066 * CALCULATE INTERACTIONS *
2067 **************************/
2069 r21 = _mm_mul_pd(rsq21,rinv21);
2071 /* EWALD ELECTROSTATICS */
2073 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2074 ewrt = _mm_mul_pd(r21,ewtabscale);
2075 ewitab = _mm_cvttpd_epi32(ewrt);
2076 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2077 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2078 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2079 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2083 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2085 /* Calculate temporary vectorial force */
2086 tx = _mm_mul_pd(fscal,dx21);
2087 ty = _mm_mul_pd(fscal,dy21);
2088 tz = _mm_mul_pd(fscal,dz21);
2090 /* Update vectorial force */
2091 fix2 = _mm_add_pd(fix2,tx);
2092 fiy2 = _mm_add_pd(fiy2,ty);
2093 fiz2 = _mm_add_pd(fiz2,tz);
2095 fjx1 = _mm_add_pd(fjx1,tx);
2096 fjy1 = _mm_add_pd(fjy1,ty);
2097 fjz1 = _mm_add_pd(fjz1,tz);
2099 /**************************
2100 * CALCULATE INTERACTIONS *
2101 **************************/
2103 r22 = _mm_mul_pd(rsq22,rinv22);
2105 /* EWALD ELECTROSTATICS */
2107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2108 ewrt = _mm_mul_pd(r22,ewtabscale);
2109 ewitab = _mm_cvttpd_epi32(ewrt);
2110 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2111 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2112 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2113 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2117 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2119 /* Calculate temporary vectorial force */
2120 tx = _mm_mul_pd(fscal,dx22);
2121 ty = _mm_mul_pd(fscal,dy22);
2122 tz = _mm_mul_pd(fscal,dz22);
2124 /* Update vectorial force */
2125 fix2 = _mm_add_pd(fix2,tx);
2126 fiy2 = _mm_add_pd(fiy2,ty);
2127 fiz2 = _mm_add_pd(fiz2,tz);
2129 fjx2 = _mm_add_pd(fjx2,tx);
2130 fjy2 = _mm_add_pd(fjy2,ty);
2131 fjz2 = _mm_add_pd(fjz2,tz);
2133 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2135 /* Inner loop uses 331 flops */
2138 /* End of innermost loop */
2140 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2141 f+i_coord_offset,fshift+i_shift_offset);
2143 /* Increment number of inner iterations */
2144 inneriter += j_index_end - j_index_start;
2146 /* Outer loop uses 18 flops */
2149 /* Increment number of outer iterations */
2152 /* Update outer/inner flops */
2154 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*331);