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_ElecEw_VdwCSTab_GeomW3W3_VF_sse4_1_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_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);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
100 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m128d dummy_mask,cutoff_mask;
103 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
104 __m128d one = _mm_set1_pd(1.0);
105 __m128d two = _mm_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
126 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
134 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
135 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq0 = _mm_set1_pd(charge[inr+0]);
139 jq1 = _mm_set1_pd(charge[inr+1]);
140 jq2 = _mm_set1_pd(charge[inr+2]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 qq00 = _mm_mul_pd(iq0,jq0);
143 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
144 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
145 qq01 = _mm_mul_pd(iq0,jq1);
146 qq02 = _mm_mul_pd(iq0,jq2);
147 qq10 = _mm_mul_pd(iq1,jq0);
148 qq11 = _mm_mul_pd(iq1,jq1);
149 qq12 = _mm_mul_pd(iq1,jq2);
150 qq20 = _mm_mul_pd(iq2,jq0);
151 qq21 = _mm_mul_pd(iq2,jq1);
152 qq22 = _mm_mul_pd(iq2,jq2);
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx01 = _mm_sub_pd(ix0,jx1);
213 dy01 = _mm_sub_pd(iy0,jy1);
214 dz01 = _mm_sub_pd(iz0,jz1);
215 dx02 = _mm_sub_pd(ix0,jx2);
216 dy02 = _mm_sub_pd(iy0,jy2);
217 dz02 = _mm_sub_pd(iz0,jz2);
218 dx10 = _mm_sub_pd(ix1,jx0);
219 dy10 = _mm_sub_pd(iy1,jy0);
220 dz10 = _mm_sub_pd(iz1,jz0);
221 dx11 = _mm_sub_pd(ix1,jx1);
222 dy11 = _mm_sub_pd(iy1,jy1);
223 dz11 = _mm_sub_pd(iz1,jz1);
224 dx12 = _mm_sub_pd(ix1,jx2);
225 dy12 = _mm_sub_pd(iy1,jy2);
226 dz12 = _mm_sub_pd(iz1,jz2);
227 dx20 = _mm_sub_pd(ix2,jx0);
228 dy20 = _mm_sub_pd(iy2,jy0);
229 dz20 = _mm_sub_pd(iz2,jz0);
230 dx21 = _mm_sub_pd(ix2,jx1);
231 dy21 = _mm_sub_pd(iy2,jy1);
232 dz21 = _mm_sub_pd(iz2,jz1);
233 dx22 = _mm_sub_pd(ix2,jx2);
234 dy22 = _mm_sub_pd(iy2,jy2);
235 dz22 = _mm_sub_pd(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
239 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
240 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
241 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
242 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
243 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
244 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
245 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
246 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
248 rinv00 = gmx_mm_invsqrt_pd(rsq00);
249 rinv01 = gmx_mm_invsqrt_pd(rsq01);
250 rinv02 = gmx_mm_invsqrt_pd(rsq02);
251 rinv10 = gmx_mm_invsqrt_pd(rsq10);
252 rinv11 = gmx_mm_invsqrt_pd(rsq11);
253 rinv12 = gmx_mm_invsqrt_pd(rsq12);
254 rinv20 = gmx_mm_invsqrt_pd(rsq20);
255 rinv21 = gmx_mm_invsqrt_pd(rsq21);
256 rinv22 = gmx_mm_invsqrt_pd(rsq22);
258 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
259 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
260 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
261 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
262 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
263 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
264 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
265 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
266 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
268 fjx0 = _mm_setzero_pd();
269 fjy0 = _mm_setzero_pd();
270 fjz0 = _mm_setzero_pd();
271 fjx1 = _mm_setzero_pd();
272 fjy1 = _mm_setzero_pd();
273 fjz1 = _mm_setzero_pd();
274 fjx2 = _mm_setzero_pd();
275 fjy2 = _mm_setzero_pd();
276 fjz2 = _mm_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 r00 = _mm_mul_pd(rsq00,rinv00);
284 /* Calculate table index by multiplying r with table scale and truncate to integer */
285 rt = _mm_mul_pd(r00,vftabscale);
286 vfitab = _mm_cvttpd_epi32(rt);
287 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
288 vfitab = _mm_slli_epi32(vfitab,3);
290 /* EWALD ELECTROSTATICS */
292 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
293 ewrt = _mm_mul_pd(r00,ewtabscale);
294 ewitab = _mm_cvttpd_epi32(ewrt);
295 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
296 ewitab = _mm_slli_epi32(ewitab,2);
297 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
298 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
299 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
300 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
301 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
302 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
303 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
304 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
305 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
306 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
308 /* CUBIC SPLINE TABLE DISPERSION */
309 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
310 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
311 GMX_MM_TRANSPOSE2_PD(Y,F);
312 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
313 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
314 GMX_MM_TRANSPOSE2_PD(G,H);
315 Heps = _mm_mul_pd(vfeps,H);
316 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
317 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
318 vvdw6 = _mm_mul_pd(c6_00,VV);
319 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
320 fvdw6 = _mm_mul_pd(c6_00,FF);
322 /* CUBIC SPLINE TABLE REPULSION */
323 vfitab = _mm_add_epi32(vfitab,ifour);
324 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
325 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
326 GMX_MM_TRANSPOSE2_PD(Y,F);
327 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
328 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
329 GMX_MM_TRANSPOSE2_PD(G,H);
330 Heps = _mm_mul_pd(vfeps,H);
331 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
332 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
333 vvdw12 = _mm_mul_pd(c12_00,VV);
334 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
335 fvdw12 = _mm_mul_pd(c12_00,FF);
336 vvdw = _mm_add_pd(vvdw12,vvdw6);
337 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _mm_add_pd(velecsum,velec);
341 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
343 fscal = _mm_add_pd(felec,fvdw);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_pd(fscal,dx00);
347 ty = _mm_mul_pd(fscal,dy00);
348 tz = _mm_mul_pd(fscal,dz00);
350 /* Update vectorial force */
351 fix0 = _mm_add_pd(fix0,tx);
352 fiy0 = _mm_add_pd(fiy0,ty);
353 fiz0 = _mm_add_pd(fiz0,tz);
355 fjx0 = _mm_add_pd(fjx0,tx);
356 fjy0 = _mm_add_pd(fjy0,ty);
357 fjz0 = _mm_add_pd(fjz0,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 r01 = _mm_mul_pd(rsq01,rinv01);
365 /* EWALD ELECTROSTATICS */
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = _mm_mul_pd(r01,ewtabscale);
369 ewitab = _mm_cvttpd_epi32(ewrt);
370 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
371 ewitab = _mm_slli_epi32(ewitab,2);
372 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
373 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
374 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
375 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
376 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
377 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
378 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
379 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
380 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
381 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_pd(velecsum,velec);
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_pd(fscal,dx01);
390 ty = _mm_mul_pd(fscal,dy01);
391 tz = _mm_mul_pd(fscal,dz01);
393 /* Update vectorial force */
394 fix0 = _mm_add_pd(fix0,tx);
395 fiy0 = _mm_add_pd(fiy0,ty);
396 fiz0 = _mm_add_pd(fiz0,tz);
398 fjx1 = _mm_add_pd(fjx1,tx);
399 fjy1 = _mm_add_pd(fjy1,ty);
400 fjz1 = _mm_add_pd(fjz1,tz);
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
406 r02 = _mm_mul_pd(rsq02,rinv02);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm_mul_pd(r02,ewtabscale);
412 ewitab = _mm_cvttpd_epi32(ewrt);
413 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
414 ewitab = _mm_slli_epi32(ewitab,2);
415 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
416 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
417 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
418 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
419 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
420 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
421 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
422 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
423 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
424 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm_add_pd(velecsum,velec);
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx02);
433 ty = _mm_mul_pd(fscal,dy02);
434 tz = _mm_mul_pd(fscal,dz02);
436 /* Update vectorial force */
437 fix0 = _mm_add_pd(fix0,tx);
438 fiy0 = _mm_add_pd(fiy0,ty);
439 fiz0 = _mm_add_pd(fiz0,tz);
441 fjx2 = _mm_add_pd(fjx2,tx);
442 fjy2 = _mm_add_pd(fjy2,ty);
443 fjz2 = _mm_add_pd(fjz2,tz);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 r10 = _mm_mul_pd(rsq10,rinv10);
451 /* EWALD ELECTROSTATICS */
453 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
454 ewrt = _mm_mul_pd(r10,ewtabscale);
455 ewitab = _mm_cvttpd_epi32(ewrt);
456 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
457 ewitab = _mm_slli_epi32(ewitab,2);
458 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
459 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
460 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
461 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
462 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
463 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
464 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
465 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
466 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
467 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm_add_pd(velecsum,velec);
474 /* Calculate temporary vectorial force */
475 tx = _mm_mul_pd(fscal,dx10);
476 ty = _mm_mul_pd(fscal,dy10);
477 tz = _mm_mul_pd(fscal,dz10);
479 /* Update vectorial force */
480 fix1 = _mm_add_pd(fix1,tx);
481 fiy1 = _mm_add_pd(fiy1,ty);
482 fiz1 = _mm_add_pd(fiz1,tz);
484 fjx0 = _mm_add_pd(fjx0,tx);
485 fjy0 = _mm_add_pd(fjy0,ty);
486 fjz0 = _mm_add_pd(fjz0,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 r11 = _mm_mul_pd(rsq11,rinv11);
494 /* EWALD ELECTROSTATICS */
496 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
497 ewrt = _mm_mul_pd(r11,ewtabscale);
498 ewitab = _mm_cvttpd_epi32(ewrt);
499 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
500 ewitab = _mm_slli_epi32(ewitab,2);
501 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
502 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
503 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
504 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
505 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
506 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
507 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
508 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
509 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
510 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velecsum = _mm_add_pd(velecsum,velec);
517 /* Calculate temporary vectorial force */
518 tx = _mm_mul_pd(fscal,dx11);
519 ty = _mm_mul_pd(fscal,dy11);
520 tz = _mm_mul_pd(fscal,dz11);
522 /* Update vectorial force */
523 fix1 = _mm_add_pd(fix1,tx);
524 fiy1 = _mm_add_pd(fiy1,ty);
525 fiz1 = _mm_add_pd(fiz1,tz);
527 fjx1 = _mm_add_pd(fjx1,tx);
528 fjy1 = _mm_add_pd(fjy1,ty);
529 fjz1 = _mm_add_pd(fjz1,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r12 = _mm_mul_pd(rsq12,rinv12);
537 /* EWALD ELECTROSTATICS */
539 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
540 ewrt = _mm_mul_pd(r12,ewtabscale);
541 ewitab = _mm_cvttpd_epi32(ewrt);
542 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
543 ewitab = _mm_slli_epi32(ewitab,2);
544 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
545 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
546 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
547 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
548 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
549 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
550 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
551 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
552 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
553 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velecsum = _mm_add_pd(velecsum,velec);
560 /* Calculate temporary vectorial force */
561 tx = _mm_mul_pd(fscal,dx12);
562 ty = _mm_mul_pd(fscal,dy12);
563 tz = _mm_mul_pd(fscal,dz12);
565 /* Update vectorial force */
566 fix1 = _mm_add_pd(fix1,tx);
567 fiy1 = _mm_add_pd(fiy1,ty);
568 fiz1 = _mm_add_pd(fiz1,tz);
570 fjx2 = _mm_add_pd(fjx2,tx);
571 fjy2 = _mm_add_pd(fjy2,ty);
572 fjz2 = _mm_add_pd(fjz2,tz);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 r20 = _mm_mul_pd(rsq20,rinv20);
580 /* EWALD ELECTROSTATICS */
582 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
583 ewrt = _mm_mul_pd(r20,ewtabscale);
584 ewitab = _mm_cvttpd_epi32(ewrt);
585 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
586 ewitab = _mm_slli_epi32(ewitab,2);
587 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
588 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
589 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
590 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
591 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
592 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
593 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
594 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
595 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
596 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 velecsum = _mm_add_pd(velecsum,velec);
603 /* Calculate temporary vectorial force */
604 tx = _mm_mul_pd(fscal,dx20);
605 ty = _mm_mul_pd(fscal,dy20);
606 tz = _mm_mul_pd(fscal,dz20);
608 /* Update vectorial force */
609 fix2 = _mm_add_pd(fix2,tx);
610 fiy2 = _mm_add_pd(fiy2,ty);
611 fiz2 = _mm_add_pd(fiz2,tz);
613 fjx0 = _mm_add_pd(fjx0,tx);
614 fjy0 = _mm_add_pd(fjy0,ty);
615 fjz0 = _mm_add_pd(fjz0,tz);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 r21 = _mm_mul_pd(rsq21,rinv21);
623 /* EWALD ELECTROSTATICS */
625 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
626 ewrt = _mm_mul_pd(r21,ewtabscale);
627 ewitab = _mm_cvttpd_epi32(ewrt);
628 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
629 ewitab = _mm_slli_epi32(ewitab,2);
630 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
631 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
632 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
633 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
634 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
635 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
636 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
637 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
638 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
639 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velecsum = _mm_add_pd(velecsum,velec);
646 /* Calculate temporary vectorial force */
647 tx = _mm_mul_pd(fscal,dx21);
648 ty = _mm_mul_pd(fscal,dy21);
649 tz = _mm_mul_pd(fscal,dz21);
651 /* Update vectorial force */
652 fix2 = _mm_add_pd(fix2,tx);
653 fiy2 = _mm_add_pd(fiy2,ty);
654 fiz2 = _mm_add_pd(fiz2,tz);
656 fjx1 = _mm_add_pd(fjx1,tx);
657 fjy1 = _mm_add_pd(fjy1,ty);
658 fjz1 = _mm_add_pd(fjz1,tz);
660 /**************************
661 * CALCULATE INTERACTIONS *
662 **************************/
664 r22 = _mm_mul_pd(rsq22,rinv22);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_pd(r22,ewtabscale);
670 ewitab = _mm_cvttpd_epi32(ewrt);
671 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
674 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
675 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
676 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
677 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
678 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
679 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
680 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
681 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
682 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
684 /* Update potential sum for this i atom from the interaction with this j atom. */
685 velecsum = _mm_add_pd(velecsum,velec);
689 /* Calculate temporary vectorial force */
690 tx = _mm_mul_pd(fscal,dx22);
691 ty = _mm_mul_pd(fscal,dy22);
692 tz = _mm_mul_pd(fscal,dz22);
694 /* Update vectorial force */
695 fix2 = _mm_add_pd(fix2,tx);
696 fiy2 = _mm_add_pd(fiy2,ty);
697 fiz2 = _mm_add_pd(fiz2,tz);
699 fjx2 = _mm_add_pd(fjx2,tx);
700 fjy2 = _mm_add_pd(fjy2,ty);
701 fjz2 = _mm_add_pd(fjz2,tz);
703 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
705 /* Inner loop uses 403 flops */
712 j_coord_offsetA = DIM*jnrA;
714 /* load j atom coordinates */
715 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
716 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
718 /* Calculate displacement vector */
719 dx00 = _mm_sub_pd(ix0,jx0);
720 dy00 = _mm_sub_pd(iy0,jy0);
721 dz00 = _mm_sub_pd(iz0,jz0);
722 dx01 = _mm_sub_pd(ix0,jx1);
723 dy01 = _mm_sub_pd(iy0,jy1);
724 dz01 = _mm_sub_pd(iz0,jz1);
725 dx02 = _mm_sub_pd(ix0,jx2);
726 dy02 = _mm_sub_pd(iy0,jy2);
727 dz02 = _mm_sub_pd(iz0,jz2);
728 dx10 = _mm_sub_pd(ix1,jx0);
729 dy10 = _mm_sub_pd(iy1,jy0);
730 dz10 = _mm_sub_pd(iz1,jz0);
731 dx11 = _mm_sub_pd(ix1,jx1);
732 dy11 = _mm_sub_pd(iy1,jy1);
733 dz11 = _mm_sub_pd(iz1,jz1);
734 dx12 = _mm_sub_pd(ix1,jx2);
735 dy12 = _mm_sub_pd(iy1,jy2);
736 dz12 = _mm_sub_pd(iz1,jz2);
737 dx20 = _mm_sub_pd(ix2,jx0);
738 dy20 = _mm_sub_pd(iy2,jy0);
739 dz20 = _mm_sub_pd(iz2,jz0);
740 dx21 = _mm_sub_pd(ix2,jx1);
741 dy21 = _mm_sub_pd(iy2,jy1);
742 dz21 = _mm_sub_pd(iz2,jz1);
743 dx22 = _mm_sub_pd(ix2,jx2);
744 dy22 = _mm_sub_pd(iy2,jy2);
745 dz22 = _mm_sub_pd(iz2,jz2);
747 /* Calculate squared distance and things based on it */
748 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
749 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
750 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
751 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
752 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
753 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
754 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
755 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
756 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
758 rinv00 = gmx_mm_invsqrt_pd(rsq00);
759 rinv01 = gmx_mm_invsqrt_pd(rsq01);
760 rinv02 = gmx_mm_invsqrt_pd(rsq02);
761 rinv10 = gmx_mm_invsqrt_pd(rsq10);
762 rinv11 = gmx_mm_invsqrt_pd(rsq11);
763 rinv12 = gmx_mm_invsqrt_pd(rsq12);
764 rinv20 = gmx_mm_invsqrt_pd(rsq20);
765 rinv21 = gmx_mm_invsqrt_pd(rsq21);
766 rinv22 = gmx_mm_invsqrt_pd(rsq22);
768 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
769 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
770 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
771 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
772 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
773 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
774 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
775 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
776 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
778 fjx0 = _mm_setzero_pd();
779 fjy0 = _mm_setzero_pd();
780 fjz0 = _mm_setzero_pd();
781 fjx1 = _mm_setzero_pd();
782 fjy1 = _mm_setzero_pd();
783 fjz1 = _mm_setzero_pd();
784 fjx2 = _mm_setzero_pd();
785 fjy2 = _mm_setzero_pd();
786 fjz2 = _mm_setzero_pd();
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 r00 = _mm_mul_pd(rsq00,rinv00);
794 /* Calculate table index by multiplying r with table scale and truncate to integer */
795 rt = _mm_mul_pd(r00,vftabscale);
796 vfitab = _mm_cvttpd_epi32(rt);
797 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
798 vfitab = _mm_slli_epi32(vfitab,3);
800 /* EWALD ELECTROSTATICS */
802 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
803 ewrt = _mm_mul_pd(r00,ewtabscale);
804 ewitab = _mm_cvttpd_epi32(ewrt);
805 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
806 ewitab = _mm_slli_epi32(ewitab,2);
807 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
808 ewtabD = _mm_setzero_pd();
809 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
810 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
811 ewtabFn = _mm_setzero_pd();
812 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
813 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
814 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
815 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
816 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
818 /* CUBIC SPLINE TABLE DISPERSION */
819 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
820 F = _mm_setzero_pd();
821 GMX_MM_TRANSPOSE2_PD(Y,F);
822 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
823 H = _mm_setzero_pd();
824 GMX_MM_TRANSPOSE2_PD(G,H);
825 Heps = _mm_mul_pd(vfeps,H);
826 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
827 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
828 vvdw6 = _mm_mul_pd(c6_00,VV);
829 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
830 fvdw6 = _mm_mul_pd(c6_00,FF);
832 /* CUBIC SPLINE TABLE REPULSION */
833 vfitab = _mm_add_epi32(vfitab,ifour);
834 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
835 F = _mm_setzero_pd();
836 GMX_MM_TRANSPOSE2_PD(Y,F);
837 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
838 H = _mm_setzero_pd();
839 GMX_MM_TRANSPOSE2_PD(G,H);
840 Heps = _mm_mul_pd(vfeps,H);
841 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
842 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
843 vvdw12 = _mm_mul_pd(c12_00,VV);
844 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
845 fvdw12 = _mm_mul_pd(c12_00,FF);
846 vvdw = _mm_add_pd(vvdw12,vvdw6);
847 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
849 /* Update potential sum for this i atom from the interaction with this j atom. */
850 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
851 velecsum = _mm_add_pd(velecsum,velec);
852 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
853 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
855 fscal = _mm_add_pd(felec,fvdw);
857 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
859 /* Calculate temporary vectorial force */
860 tx = _mm_mul_pd(fscal,dx00);
861 ty = _mm_mul_pd(fscal,dy00);
862 tz = _mm_mul_pd(fscal,dz00);
864 /* Update vectorial force */
865 fix0 = _mm_add_pd(fix0,tx);
866 fiy0 = _mm_add_pd(fiy0,ty);
867 fiz0 = _mm_add_pd(fiz0,tz);
869 fjx0 = _mm_add_pd(fjx0,tx);
870 fjy0 = _mm_add_pd(fjy0,ty);
871 fjz0 = _mm_add_pd(fjz0,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 r01 = _mm_mul_pd(rsq01,rinv01);
879 /* EWALD ELECTROSTATICS */
881 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
882 ewrt = _mm_mul_pd(r01,ewtabscale);
883 ewitab = _mm_cvttpd_epi32(ewrt);
884 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
885 ewitab = _mm_slli_epi32(ewitab,2);
886 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
887 ewtabD = _mm_setzero_pd();
888 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
889 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
890 ewtabFn = _mm_setzero_pd();
891 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
892 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
893 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
894 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
895 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
897 /* Update potential sum for this i atom from the interaction with this j atom. */
898 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
899 velecsum = _mm_add_pd(velecsum,velec);
903 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
905 /* Calculate temporary vectorial force */
906 tx = _mm_mul_pd(fscal,dx01);
907 ty = _mm_mul_pd(fscal,dy01);
908 tz = _mm_mul_pd(fscal,dz01);
910 /* Update vectorial force */
911 fix0 = _mm_add_pd(fix0,tx);
912 fiy0 = _mm_add_pd(fiy0,ty);
913 fiz0 = _mm_add_pd(fiz0,tz);
915 fjx1 = _mm_add_pd(fjx1,tx);
916 fjy1 = _mm_add_pd(fjy1,ty);
917 fjz1 = _mm_add_pd(fjz1,tz);
919 /**************************
920 * CALCULATE INTERACTIONS *
921 **************************/
923 r02 = _mm_mul_pd(rsq02,rinv02);
925 /* EWALD ELECTROSTATICS */
927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
928 ewrt = _mm_mul_pd(r02,ewtabscale);
929 ewitab = _mm_cvttpd_epi32(ewrt);
930 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
931 ewitab = _mm_slli_epi32(ewitab,2);
932 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
933 ewtabD = _mm_setzero_pd();
934 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
935 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
936 ewtabFn = _mm_setzero_pd();
937 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
938 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
939 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
940 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
941 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
943 /* Update potential sum for this i atom from the interaction with this j atom. */
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
951 /* Calculate temporary vectorial force */
952 tx = _mm_mul_pd(fscal,dx02);
953 ty = _mm_mul_pd(fscal,dy02);
954 tz = _mm_mul_pd(fscal,dz02);
956 /* Update vectorial force */
957 fix0 = _mm_add_pd(fix0,tx);
958 fiy0 = _mm_add_pd(fiy0,ty);
959 fiz0 = _mm_add_pd(fiz0,tz);
961 fjx2 = _mm_add_pd(fjx2,tx);
962 fjy2 = _mm_add_pd(fjy2,ty);
963 fjz2 = _mm_add_pd(fjz2,tz);
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 r10 = _mm_mul_pd(rsq10,rinv10);
971 /* EWALD ELECTROSTATICS */
973 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
974 ewrt = _mm_mul_pd(r10,ewtabscale);
975 ewitab = _mm_cvttpd_epi32(ewrt);
976 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
977 ewitab = _mm_slli_epi32(ewitab,2);
978 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
979 ewtabD = _mm_setzero_pd();
980 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
981 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
982 ewtabFn = _mm_setzero_pd();
983 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
984 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
985 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
986 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
987 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
989 /* Update potential sum for this i atom from the interaction with this j atom. */
990 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
991 velecsum = _mm_add_pd(velecsum,velec);
995 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
997 /* Calculate temporary vectorial force */
998 tx = _mm_mul_pd(fscal,dx10);
999 ty = _mm_mul_pd(fscal,dy10);
1000 tz = _mm_mul_pd(fscal,dz10);
1002 /* Update vectorial force */
1003 fix1 = _mm_add_pd(fix1,tx);
1004 fiy1 = _mm_add_pd(fiy1,ty);
1005 fiz1 = _mm_add_pd(fiz1,tz);
1007 fjx0 = _mm_add_pd(fjx0,tx);
1008 fjy0 = _mm_add_pd(fjy0,ty);
1009 fjz0 = _mm_add_pd(fjz0,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 r11 = _mm_mul_pd(rsq11,rinv11);
1017 /* EWALD ELECTROSTATICS */
1019 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020 ewrt = _mm_mul_pd(r11,ewtabscale);
1021 ewitab = _mm_cvttpd_epi32(ewrt);
1022 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1023 ewitab = _mm_slli_epi32(ewitab,2);
1024 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1025 ewtabD = _mm_setzero_pd();
1026 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1027 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1028 ewtabFn = _mm_setzero_pd();
1029 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1030 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1031 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1032 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1033 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1035 /* Update potential sum for this i atom from the interaction with this j atom. */
1036 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1037 velecsum = _mm_add_pd(velecsum,velec);
1041 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_pd(fscal,dx11);
1045 ty = _mm_mul_pd(fscal,dy11);
1046 tz = _mm_mul_pd(fscal,dz11);
1048 /* Update vectorial force */
1049 fix1 = _mm_add_pd(fix1,tx);
1050 fiy1 = _mm_add_pd(fiy1,ty);
1051 fiz1 = _mm_add_pd(fiz1,tz);
1053 fjx1 = _mm_add_pd(fjx1,tx);
1054 fjy1 = _mm_add_pd(fjy1,ty);
1055 fjz1 = _mm_add_pd(fjz1,tz);
1057 /**************************
1058 * CALCULATE INTERACTIONS *
1059 **************************/
1061 r12 = _mm_mul_pd(rsq12,rinv12);
1063 /* EWALD ELECTROSTATICS */
1065 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066 ewrt = _mm_mul_pd(r12,ewtabscale);
1067 ewitab = _mm_cvttpd_epi32(ewrt);
1068 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1069 ewitab = _mm_slli_epi32(ewitab,2);
1070 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1071 ewtabD = _mm_setzero_pd();
1072 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1073 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1074 ewtabFn = _mm_setzero_pd();
1075 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1076 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1077 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1078 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1079 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1081 /* Update potential sum for this i atom from the interaction with this j atom. */
1082 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1083 velecsum = _mm_add_pd(velecsum,velec);
1087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1089 /* Calculate temporary vectorial force */
1090 tx = _mm_mul_pd(fscal,dx12);
1091 ty = _mm_mul_pd(fscal,dy12);
1092 tz = _mm_mul_pd(fscal,dz12);
1094 /* Update vectorial force */
1095 fix1 = _mm_add_pd(fix1,tx);
1096 fiy1 = _mm_add_pd(fiy1,ty);
1097 fiz1 = _mm_add_pd(fiz1,tz);
1099 fjx2 = _mm_add_pd(fjx2,tx);
1100 fjy2 = _mm_add_pd(fjy2,ty);
1101 fjz2 = _mm_add_pd(fjz2,tz);
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 r20 = _mm_mul_pd(rsq20,rinv20);
1109 /* EWALD ELECTROSTATICS */
1111 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1112 ewrt = _mm_mul_pd(r20,ewtabscale);
1113 ewitab = _mm_cvttpd_epi32(ewrt);
1114 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1115 ewitab = _mm_slli_epi32(ewitab,2);
1116 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1117 ewtabD = _mm_setzero_pd();
1118 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1119 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1120 ewtabFn = _mm_setzero_pd();
1121 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1122 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1123 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1124 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1125 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1127 /* Update potential sum for this i atom from the interaction with this j atom. */
1128 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1129 velecsum = _mm_add_pd(velecsum,velec);
1133 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1135 /* Calculate temporary vectorial force */
1136 tx = _mm_mul_pd(fscal,dx20);
1137 ty = _mm_mul_pd(fscal,dy20);
1138 tz = _mm_mul_pd(fscal,dz20);
1140 /* Update vectorial force */
1141 fix2 = _mm_add_pd(fix2,tx);
1142 fiy2 = _mm_add_pd(fiy2,ty);
1143 fiz2 = _mm_add_pd(fiz2,tz);
1145 fjx0 = _mm_add_pd(fjx0,tx);
1146 fjy0 = _mm_add_pd(fjy0,ty);
1147 fjz0 = _mm_add_pd(fjz0,tz);
1149 /**************************
1150 * CALCULATE INTERACTIONS *
1151 **************************/
1153 r21 = _mm_mul_pd(rsq21,rinv21);
1155 /* EWALD ELECTROSTATICS */
1157 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1158 ewrt = _mm_mul_pd(r21,ewtabscale);
1159 ewitab = _mm_cvttpd_epi32(ewrt);
1160 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1161 ewitab = _mm_slli_epi32(ewitab,2);
1162 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1163 ewtabD = _mm_setzero_pd();
1164 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1165 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1166 ewtabFn = _mm_setzero_pd();
1167 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1168 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1169 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1170 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1171 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1173 /* Update potential sum for this i atom from the interaction with this j atom. */
1174 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1175 velecsum = _mm_add_pd(velecsum,velec);
1179 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1181 /* Calculate temporary vectorial force */
1182 tx = _mm_mul_pd(fscal,dx21);
1183 ty = _mm_mul_pd(fscal,dy21);
1184 tz = _mm_mul_pd(fscal,dz21);
1186 /* Update vectorial force */
1187 fix2 = _mm_add_pd(fix2,tx);
1188 fiy2 = _mm_add_pd(fiy2,ty);
1189 fiz2 = _mm_add_pd(fiz2,tz);
1191 fjx1 = _mm_add_pd(fjx1,tx);
1192 fjy1 = _mm_add_pd(fjy1,ty);
1193 fjz1 = _mm_add_pd(fjz1,tz);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 r22 = _mm_mul_pd(rsq22,rinv22);
1201 /* EWALD ELECTROSTATICS */
1203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1204 ewrt = _mm_mul_pd(r22,ewtabscale);
1205 ewitab = _mm_cvttpd_epi32(ewrt);
1206 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1207 ewitab = _mm_slli_epi32(ewitab,2);
1208 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1209 ewtabD = _mm_setzero_pd();
1210 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1211 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1212 ewtabFn = _mm_setzero_pd();
1213 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1214 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1215 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1216 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1217 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1219 /* Update potential sum for this i atom from the interaction with this j atom. */
1220 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1221 velecsum = _mm_add_pd(velecsum,velec);
1225 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_pd(fscal,dx22);
1229 ty = _mm_mul_pd(fscal,dy22);
1230 tz = _mm_mul_pd(fscal,dz22);
1232 /* Update vectorial force */
1233 fix2 = _mm_add_pd(fix2,tx);
1234 fiy2 = _mm_add_pd(fiy2,ty);
1235 fiz2 = _mm_add_pd(fiz2,tz);
1237 fjx2 = _mm_add_pd(fjx2,tx);
1238 fjy2 = _mm_add_pd(fjy2,ty);
1239 fjz2 = _mm_add_pd(fjz2,tz);
1241 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1243 /* Inner loop uses 403 flops */
1246 /* End of innermost loop */
1248 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1249 f+i_coord_offset,fshift+i_shift_offset);
1252 /* Update potential energies */
1253 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1254 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1256 /* Increment number of inner iterations */
1257 inneriter += j_index_end - j_index_start;
1259 /* Outer loop uses 20 flops */
1262 /* Increment number of outer iterations */
1265 /* Update outer/inner flops */
1267 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*403);
1270 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_double
1271 * Electrostatics interaction: Ewald
1272 * VdW interaction: CubicSplineTable
1273 * Geometry: Water3-Water3
1274 * Calculate force/pot: Force
1277 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse4_1_double
1278 (t_nblist * gmx_restrict nlist,
1279 rvec * gmx_restrict xx,
1280 rvec * gmx_restrict ff,
1281 t_forcerec * gmx_restrict fr,
1282 t_mdatoms * gmx_restrict mdatoms,
1283 nb_kernel_data_t * gmx_restrict kernel_data,
1284 t_nrnb * gmx_restrict nrnb)
1286 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1287 * just 0 for non-waters.
1288 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1289 * jnr indices corresponding to data put in the four positions in the SIMD register.
1291 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1292 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1294 int j_coord_offsetA,j_coord_offsetB;
1295 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1296 real rcutoff_scalar;
1297 real *shiftvec,*fshift,*x,*f;
1298 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1300 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1302 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1304 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1305 int vdwjidx0A,vdwjidx0B;
1306 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1307 int vdwjidx1A,vdwjidx1B;
1308 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1309 int vdwjidx2A,vdwjidx2B;
1310 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1311 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1312 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1313 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1314 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1315 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1316 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1317 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1318 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1319 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1320 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1323 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1326 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1327 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1329 __m128i ifour = _mm_set1_epi32(4);
1330 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1333 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1335 __m128d dummy_mask,cutoff_mask;
1336 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1337 __m128d one = _mm_set1_pd(1.0);
1338 __m128d two = _mm_set1_pd(2.0);
1344 jindex = nlist->jindex;
1346 shiftidx = nlist->shift;
1348 shiftvec = fr->shift_vec[0];
1349 fshift = fr->fshift[0];
1350 facel = _mm_set1_pd(fr->epsfac);
1351 charge = mdatoms->chargeA;
1352 nvdwtype = fr->ntype;
1353 vdwparam = fr->nbfp;
1354 vdwtype = mdatoms->typeA;
1356 vftab = kernel_data->table_vdw->data;
1357 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1359 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1360 ewtab = fr->ic->tabq_coul_F;
1361 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1362 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1364 /* Setup water-specific parameters */
1365 inr = nlist->iinr[0];
1366 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1367 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1368 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1369 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1371 jq0 = _mm_set1_pd(charge[inr+0]);
1372 jq1 = _mm_set1_pd(charge[inr+1]);
1373 jq2 = _mm_set1_pd(charge[inr+2]);
1374 vdwjidx0A = 2*vdwtype[inr+0];
1375 qq00 = _mm_mul_pd(iq0,jq0);
1376 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1377 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1378 qq01 = _mm_mul_pd(iq0,jq1);
1379 qq02 = _mm_mul_pd(iq0,jq2);
1380 qq10 = _mm_mul_pd(iq1,jq0);
1381 qq11 = _mm_mul_pd(iq1,jq1);
1382 qq12 = _mm_mul_pd(iq1,jq2);
1383 qq20 = _mm_mul_pd(iq2,jq0);
1384 qq21 = _mm_mul_pd(iq2,jq1);
1385 qq22 = _mm_mul_pd(iq2,jq2);
1387 /* Avoid stupid compiler warnings */
1389 j_coord_offsetA = 0;
1390 j_coord_offsetB = 0;
1395 /* Start outer loop over neighborlists */
1396 for(iidx=0; iidx<nri; iidx++)
1398 /* Load shift vector for this list */
1399 i_shift_offset = DIM*shiftidx[iidx];
1401 /* Load limits for loop over neighbors */
1402 j_index_start = jindex[iidx];
1403 j_index_end = jindex[iidx+1];
1405 /* Get outer coordinate index */
1407 i_coord_offset = DIM*inr;
1409 /* Load i particle coords and add shift vector */
1410 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1411 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1413 fix0 = _mm_setzero_pd();
1414 fiy0 = _mm_setzero_pd();
1415 fiz0 = _mm_setzero_pd();
1416 fix1 = _mm_setzero_pd();
1417 fiy1 = _mm_setzero_pd();
1418 fiz1 = _mm_setzero_pd();
1419 fix2 = _mm_setzero_pd();
1420 fiy2 = _mm_setzero_pd();
1421 fiz2 = _mm_setzero_pd();
1423 /* Start inner kernel loop */
1424 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1427 /* Get j neighbor index, and coordinate index */
1429 jnrB = jjnr[jidx+1];
1430 j_coord_offsetA = DIM*jnrA;
1431 j_coord_offsetB = DIM*jnrB;
1433 /* load j atom coordinates */
1434 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1435 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1437 /* Calculate displacement vector */
1438 dx00 = _mm_sub_pd(ix0,jx0);
1439 dy00 = _mm_sub_pd(iy0,jy0);
1440 dz00 = _mm_sub_pd(iz0,jz0);
1441 dx01 = _mm_sub_pd(ix0,jx1);
1442 dy01 = _mm_sub_pd(iy0,jy1);
1443 dz01 = _mm_sub_pd(iz0,jz1);
1444 dx02 = _mm_sub_pd(ix0,jx2);
1445 dy02 = _mm_sub_pd(iy0,jy2);
1446 dz02 = _mm_sub_pd(iz0,jz2);
1447 dx10 = _mm_sub_pd(ix1,jx0);
1448 dy10 = _mm_sub_pd(iy1,jy0);
1449 dz10 = _mm_sub_pd(iz1,jz0);
1450 dx11 = _mm_sub_pd(ix1,jx1);
1451 dy11 = _mm_sub_pd(iy1,jy1);
1452 dz11 = _mm_sub_pd(iz1,jz1);
1453 dx12 = _mm_sub_pd(ix1,jx2);
1454 dy12 = _mm_sub_pd(iy1,jy2);
1455 dz12 = _mm_sub_pd(iz1,jz2);
1456 dx20 = _mm_sub_pd(ix2,jx0);
1457 dy20 = _mm_sub_pd(iy2,jy0);
1458 dz20 = _mm_sub_pd(iz2,jz0);
1459 dx21 = _mm_sub_pd(ix2,jx1);
1460 dy21 = _mm_sub_pd(iy2,jy1);
1461 dz21 = _mm_sub_pd(iz2,jz1);
1462 dx22 = _mm_sub_pd(ix2,jx2);
1463 dy22 = _mm_sub_pd(iy2,jy2);
1464 dz22 = _mm_sub_pd(iz2,jz2);
1466 /* Calculate squared distance and things based on it */
1467 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1468 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1469 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1470 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1471 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1472 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1473 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1474 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1475 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1477 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1478 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1479 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1480 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1481 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1482 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1483 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1484 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1485 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1487 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1488 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1489 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1490 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1491 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1492 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1493 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1494 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1495 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1497 fjx0 = _mm_setzero_pd();
1498 fjy0 = _mm_setzero_pd();
1499 fjz0 = _mm_setzero_pd();
1500 fjx1 = _mm_setzero_pd();
1501 fjy1 = _mm_setzero_pd();
1502 fjz1 = _mm_setzero_pd();
1503 fjx2 = _mm_setzero_pd();
1504 fjy2 = _mm_setzero_pd();
1505 fjz2 = _mm_setzero_pd();
1507 /**************************
1508 * CALCULATE INTERACTIONS *
1509 **************************/
1511 r00 = _mm_mul_pd(rsq00,rinv00);
1513 /* Calculate table index by multiplying r with table scale and truncate to integer */
1514 rt = _mm_mul_pd(r00,vftabscale);
1515 vfitab = _mm_cvttpd_epi32(rt);
1516 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1517 vfitab = _mm_slli_epi32(vfitab,3);
1519 /* EWALD ELECTROSTATICS */
1521 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1522 ewrt = _mm_mul_pd(r00,ewtabscale);
1523 ewitab = _mm_cvttpd_epi32(ewrt);
1524 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1525 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1527 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1528 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1530 /* CUBIC SPLINE TABLE DISPERSION */
1531 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1532 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1533 GMX_MM_TRANSPOSE2_PD(Y,F);
1534 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1535 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1536 GMX_MM_TRANSPOSE2_PD(G,H);
1537 Heps = _mm_mul_pd(vfeps,H);
1538 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1539 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1540 fvdw6 = _mm_mul_pd(c6_00,FF);
1542 /* CUBIC SPLINE TABLE REPULSION */
1543 vfitab = _mm_add_epi32(vfitab,ifour);
1544 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1545 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1546 GMX_MM_TRANSPOSE2_PD(Y,F);
1547 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1548 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1549 GMX_MM_TRANSPOSE2_PD(G,H);
1550 Heps = _mm_mul_pd(vfeps,H);
1551 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1552 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1553 fvdw12 = _mm_mul_pd(c12_00,FF);
1554 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1556 fscal = _mm_add_pd(felec,fvdw);
1558 /* Calculate temporary vectorial force */
1559 tx = _mm_mul_pd(fscal,dx00);
1560 ty = _mm_mul_pd(fscal,dy00);
1561 tz = _mm_mul_pd(fscal,dz00);
1563 /* Update vectorial force */
1564 fix0 = _mm_add_pd(fix0,tx);
1565 fiy0 = _mm_add_pd(fiy0,ty);
1566 fiz0 = _mm_add_pd(fiz0,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 r01 = _mm_mul_pd(rsq01,rinv01);
1578 /* EWALD ELECTROSTATICS */
1580 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1581 ewrt = _mm_mul_pd(r01,ewtabscale);
1582 ewitab = _mm_cvttpd_epi32(ewrt);
1583 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1591 /* Calculate temporary vectorial force */
1592 tx = _mm_mul_pd(fscal,dx01);
1593 ty = _mm_mul_pd(fscal,dy01);
1594 tz = _mm_mul_pd(fscal,dz01);
1596 /* Update vectorial force */
1597 fix0 = _mm_add_pd(fix0,tx);
1598 fiy0 = _mm_add_pd(fiy0,ty);
1599 fiz0 = _mm_add_pd(fiz0,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 r02 = _mm_mul_pd(rsq02,rinv02);
1611 /* EWALD ELECTROSTATICS */
1613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1614 ewrt = _mm_mul_pd(r02,ewtabscale);
1615 ewitab = _mm_cvttpd_epi32(ewrt);
1616 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1624 /* Calculate temporary vectorial force */
1625 tx = _mm_mul_pd(fscal,dx02);
1626 ty = _mm_mul_pd(fscal,dy02);
1627 tz = _mm_mul_pd(fscal,dz02);
1629 /* Update vectorial force */
1630 fix0 = _mm_add_pd(fix0,tx);
1631 fiy0 = _mm_add_pd(fiy0,ty);
1632 fiz0 = _mm_add_pd(fiz0,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 r10 = _mm_mul_pd(rsq10,rinv10);
1644 /* EWALD ELECTROSTATICS */
1646 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1647 ewrt = _mm_mul_pd(r10,ewtabscale);
1648 ewitab = _mm_cvttpd_epi32(ewrt);
1649 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1657 /* Calculate temporary vectorial force */
1658 tx = _mm_mul_pd(fscal,dx10);
1659 ty = _mm_mul_pd(fscal,dy10);
1660 tz = _mm_mul_pd(fscal,dz10);
1662 /* Update vectorial force */
1663 fix1 = _mm_add_pd(fix1,tx);
1664 fiy1 = _mm_add_pd(fiy1,ty);
1665 fiz1 = _mm_add_pd(fiz1,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 r11 = _mm_mul_pd(rsq11,rinv11);
1677 /* EWALD ELECTROSTATICS */
1679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1680 ewrt = _mm_mul_pd(r11,ewtabscale);
1681 ewitab = _mm_cvttpd_epi32(ewrt);
1682 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1690 /* Calculate temporary vectorial force */
1691 tx = _mm_mul_pd(fscal,dx11);
1692 ty = _mm_mul_pd(fscal,dy11);
1693 tz = _mm_mul_pd(fscal,dz11);
1695 /* Update vectorial force */
1696 fix1 = _mm_add_pd(fix1,tx);
1697 fiy1 = _mm_add_pd(fiy1,ty);
1698 fiz1 = _mm_add_pd(fiz1,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 r12 = _mm_mul_pd(rsq12,rinv12);
1710 /* EWALD ELECTROSTATICS */
1712 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1713 ewrt = _mm_mul_pd(r12,ewtabscale);
1714 ewitab = _mm_cvttpd_epi32(ewrt);
1715 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
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(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1723 /* Calculate temporary vectorial force */
1724 tx = _mm_mul_pd(fscal,dx12);
1725 ty = _mm_mul_pd(fscal,dy12);
1726 tz = _mm_mul_pd(fscal,dz12);
1728 /* Update vectorial force */
1729 fix1 = _mm_add_pd(fix1,tx);
1730 fiy1 = _mm_add_pd(fiy1,ty);
1731 fiz1 = _mm_add_pd(fiz1,tz);
1733 fjx2 = _mm_add_pd(fjx2,tx);
1734 fjy2 = _mm_add_pd(fjy2,ty);
1735 fjz2 = _mm_add_pd(fjz2,tz);
1737 /**************************
1738 * CALCULATE INTERACTIONS *
1739 **************************/
1741 r20 = _mm_mul_pd(rsq20,rinv20);
1743 /* EWALD ELECTROSTATICS */
1745 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1746 ewrt = _mm_mul_pd(r20,ewtabscale);
1747 ewitab = _mm_cvttpd_epi32(ewrt);
1748 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1749 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1751 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1752 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1756 /* Calculate temporary vectorial force */
1757 tx = _mm_mul_pd(fscal,dx20);
1758 ty = _mm_mul_pd(fscal,dy20);
1759 tz = _mm_mul_pd(fscal,dz20);
1761 /* Update vectorial force */
1762 fix2 = _mm_add_pd(fix2,tx);
1763 fiy2 = _mm_add_pd(fiy2,ty);
1764 fiz2 = _mm_add_pd(fiz2,tz);
1766 fjx0 = _mm_add_pd(fjx0,tx);
1767 fjy0 = _mm_add_pd(fjy0,ty);
1768 fjz0 = _mm_add_pd(fjz0,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 r21 = _mm_mul_pd(rsq21,rinv21);
1776 /* EWALD ELECTROSTATICS */
1778 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1779 ewrt = _mm_mul_pd(r21,ewtabscale);
1780 ewitab = _mm_cvttpd_epi32(ewrt);
1781 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1782 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1784 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1785 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1789 /* Calculate temporary vectorial force */
1790 tx = _mm_mul_pd(fscal,dx21);
1791 ty = _mm_mul_pd(fscal,dy21);
1792 tz = _mm_mul_pd(fscal,dz21);
1794 /* Update vectorial force */
1795 fix2 = _mm_add_pd(fix2,tx);
1796 fiy2 = _mm_add_pd(fiy2,ty);
1797 fiz2 = _mm_add_pd(fiz2,tz);
1799 fjx1 = _mm_add_pd(fjx1,tx);
1800 fjy1 = _mm_add_pd(fjy1,ty);
1801 fjz1 = _mm_add_pd(fjz1,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r22 = _mm_mul_pd(rsq22,rinv22);
1809 /* EWALD ELECTROSTATICS */
1811 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1812 ewrt = _mm_mul_pd(r22,ewtabscale);
1813 ewitab = _mm_cvttpd_epi32(ewrt);
1814 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1815 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1817 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1818 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1822 /* Calculate temporary vectorial force */
1823 tx = _mm_mul_pd(fscal,dx22);
1824 ty = _mm_mul_pd(fscal,dy22);
1825 tz = _mm_mul_pd(fscal,dz22);
1827 /* Update vectorial force */
1828 fix2 = _mm_add_pd(fix2,tx);
1829 fiy2 = _mm_add_pd(fiy2,ty);
1830 fiz2 = _mm_add_pd(fiz2,tz);
1832 fjx2 = _mm_add_pd(fjx2,tx);
1833 fjy2 = _mm_add_pd(fjy2,ty);
1834 fjz2 = _mm_add_pd(fjz2,tz);
1836 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1838 /* Inner loop uses 350 flops */
1841 if(jidx<j_index_end)
1845 j_coord_offsetA = DIM*jnrA;
1847 /* load j atom coordinates */
1848 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1849 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1851 /* Calculate displacement vector */
1852 dx00 = _mm_sub_pd(ix0,jx0);
1853 dy00 = _mm_sub_pd(iy0,jy0);
1854 dz00 = _mm_sub_pd(iz0,jz0);
1855 dx01 = _mm_sub_pd(ix0,jx1);
1856 dy01 = _mm_sub_pd(iy0,jy1);
1857 dz01 = _mm_sub_pd(iz0,jz1);
1858 dx02 = _mm_sub_pd(ix0,jx2);
1859 dy02 = _mm_sub_pd(iy0,jy2);
1860 dz02 = _mm_sub_pd(iz0,jz2);
1861 dx10 = _mm_sub_pd(ix1,jx0);
1862 dy10 = _mm_sub_pd(iy1,jy0);
1863 dz10 = _mm_sub_pd(iz1,jz0);
1864 dx11 = _mm_sub_pd(ix1,jx1);
1865 dy11 = _mm_sub_pd(iy1,jy1);
1866 dz11 = _mm_sub_pd(iz1,jz1);
1867 dx12 = _mm_sub_pd(ix1,jx2);
1868 dy12 = _mm_sub_pd(iy1,jy2);
1869 dz12 = _mm_sub_pd(iz1,jz2);
1870 dx20 = _mm_sub_pd(ix2,jx0);
1871 dy20 = _mm_sub_pd(iy2,jy0);
1872 dz20 = _mm_sub_pd(iz2,jz0);
1873 dx21 = _mm_sub_pd(ix2,jx1);
1874 dy21 = _mm_sub_pd(iy2,jy1);
1875 dz21 = _mm_sub_pd(iz2,jz1);
1876 dx22 = _mm_sub_pd(ix2,jx2);
1877 dy22 = _mm_sub_pd(iy2,jy2);
1878 dz22 = _mm_sub_pd(iz2,jz2);
1880 /* Calculate squared distance and things based on it */
1881 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1882 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1883 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1884 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1885 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1886 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1887 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1888 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1889 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1891 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1892 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1893 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1894 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1895 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1896 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1897 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1898 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1899 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1901 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1902 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1903 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1904 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1905 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1906 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1907 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1908 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1909 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1911 fjx0 = _mm_setzero_pd();
1912 fjy0 = _mm_setzero_pd();
1913 fjz0 = _mm_setzero_pd();
1914 fjx1 = _mm_setzero_pd();
1915 fjy1 = _mm_setzero_pd();
1916 fjz1 = _mm_setzero_pd();
1917 fjx2 = _mm_setzero_pd();
1918 fjy2 = _mm_setzero_pd();
1919 fjz2 = _mm_setzero_pd();
1921 /**************************
1922 * CALCULATE INTERACTIONS *
1923 **************************/
1925 r00 = _mm_mul_pd(rsq00,rinv00);
1927 /* Calculate table index by multiplying r with table scale and truncate to integer */
1928 rt = _mm_mul_pd(r00,vftabscale);
1929 vfitab = _mm_cvttpd_epi32(rt);
1930 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1931 vfitab = _mm_slli_epi32(vfitab,3);
1933 /* EWALD ELECTROSTATICS */
1935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1936 ewrt = _mm_mul_pd(r00,ewtabscale);
1937 ewitab = _mm_cvttpd_epi32(ewrt);
1938 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1939 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1940 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1941 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1943 /* CUBIC SPLINE TABLE DISPERSION */
1944 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1945 F = _mm_setzero_pd();
1946 GMX_MM_TRANSPOSE2_PD(Y,F);
1947 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1948 H = _mm_setzero_pd();
1949 GMX_MM_TRANSPOSE2_PD(G,H);
1950 Heps = _mm_mul_pd(vfeps,H);
1951 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1952 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1953 fvdw6 = _mm_mul_pd(c6_00,FF);
1955 /* CUBIC SPLINE TABLE REPULSION */
1956 vfitab = _mm_add_epi32(vfitab,ifour);
1957 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1958 F = _mm_setzero_pd();
1959 GMX_MM_TRANSPOSE2_PD(Y,F);
1960 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1961 H = _mm_setzero_pd();
1962 GMX_MM_TRANSPOSE2_PD(G,H);
1963 Heps = _mm_mul_pd(vfeps,H);
1964 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1965 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1966 fvdw12 = _mm_mul_pd(c12_00,FF);
1967 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1969 fscal = _mm_add_pd(felec,fvdw);
1971 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1973 /* Calculate temporary vectorial force */
1974 tx = _mm_mul_pd(fscal,dx00);
1975 ty = _mm_mul_pd(fscal,dy00);
1976 tz = _mm_mul_pd(fscal,dz00);
1978 /* Update vectorial force */
1979 fix0 = _mm_add_pd(fix0,tx);
1980 fiy0 = _mm_add_pd(fiy0,ty);
1981 fiz0 = _mm_add_pd(fiz0,tz);
1983 fjx0 = _mm_add_pd(fjx0,tx);
1984 fjy0 = _mm_add_pd(fjy0,ty);
1985 fjz0 = _mm_add_pd(fjz0,tz);
1987 /**************************
1988 * CALCULATE INTERACTIONS *
1989 **************************/
1991 r01 = _mm_mul_pd(rsq01,rinv01);
1993 /* EWALD ELECTROSTATICS */
1995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1996 ewrt = _mm_mul_pd(r01,ewtabscale);
1997 ewitab = _mm_cvttpd_epi32(ewrt);
1998 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1999 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2000 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2001 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2005 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2007 /* Calculate temporary vectorial force */
2008 tx = _mm_mul_pd(fscal,dx01);
2009 ty = _mm_mul_pd(fscal,dy01);
2010 tz = _mm_mul_pd(fscal,dz01);
2012 /* Update vectorial force */
2013 fix0 = _mm_add_pd(fix0,tx);
2014 fiy0 = _mm_add_pd(fiy0,ty);
2015 fiz0 = _mm_add_pd(fiz0,tz);
2017 fjx1 = _mm_add_pd(fjx1,tx);
2018 fjy1 = _mm_add_pd(fjy1,ty);
2019 fjz1 = _mm_add_pd(fjz1,tz);
2021 /**************************
2022 * CALCULATE INTERACTIONS *
2023 **************************/
2025 r02 = _mm_mul_pd(rsq02,rinv02);
2027 /* EWALD ELECTROSTATICS */
2029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2030 ewrt = _mm_mul_pd(r02,ewtabscale);
2031 ewitab = _mm_cvttpd_epi32(ewrt);
2032 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2033 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2034 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2035 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2039 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2041 /* Calculate temporary vectorial force */
2042 tx = _mm_mul_pd(fscal,dx02);
2043 ty = _mm_mul_pd(fscal,dy02);
2044 tz = _mm_mul_pd(fscal,dz02);
2046 /* Update vectorial force */
2047 fix0 = _mm_add_pd(fix0,tx);
2048 fiy0 = _mm_add_pd(fiy0,ty);
2049 fiz0 = _mm_add_pd(fiz0,tz);
2051 fjx2 = _mm_add_pd(fjx2,tx);
2052 fjy2 = _mm_add_pd(fjy2,ty);
2053 fjz2 = _mm_add_pd(fjz2,tz);
2055 /**************************
2056 * CALCULATE INTERACTIONS *
2057 **************************/
2059 r10 = _mm_mul_pd(rsq10,rinv10);
2061 /* EWALD ELECTROSTATICS */
2063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2064 ewrt = _mm_mul_pd(r10,ewtabscale);
2065 ewitab = _mm_cvttpd_epi32(ewrt);
2066 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2067 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2068 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2069 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2073 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2075 /* Calculate temporary vectorial force */
2076 tx = _mm_mul_pd(fscal,dx10);
2077 ty = _mm_mul_pd(fscal,dy10);
2078 tz = _mm_mul_pd(fscal,dz10);
2080 /* Update vectorial force */
2081 fix1 = _mm_add_pd(fix1,tx);
2082 fiy1 = _mm_add_pd(fiy1,ty);
2083 fiz1 = _mm_add_pd(fiz1,tz);
2085 fjx0 = _mm_add_pd(fjx0,tx);
2086 fjy0 = _mm_add_pd(fjy0,ty);
2087 fjz0 = _mm_add_pd(fjz0,tz);
2089 /**************************
2090 * CALCULATE INTERACTIONS *
2091 **************************/
2093 r11 = _mm_mul_pd(rsq11,rinv11);
2095 /* EWALD ELECTROSTATICS */
2097 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2098 ewrt = _mm_mul_pd(r11,ewtabscale);
2099 ewitab = _mm_cvttpd_epi32(ewrt);
2100 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2101 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2102 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2103 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2107 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2109 /* Calculate temporary vectorial force */
2110 tx = _mm_mul_pd(fscal,dx11);
2111 ty = _mm_mul_pd(fscal,dy11);
2112 tz = _mm_mul_pd(fscal,dz11);
2114 /* Update vectorial force */
2115 fix1 = _mm_add_pd(fix1,tx);
2116 fiy1 = _mm_add_pd(fiy1,ty);
2117 fiz1 = _mm_add_pd(fiz1,tz);
2119 fjx1 = _mm_add_pd(fjx1,tx);
2120 fjy1 = _mm_add_pd(fjy1,ty);
2121 fjz1 = _mm_add_pd(fjz1,tz);
2123 /**************************
2124 * CALCULATE INTERACTIONS *
2125 **************************/
2127 r12 = _mm_mul_pd(rsq12,rinv12);
2129 /* EWALD ELECTROSTATICS */
2131 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2132 ewrt = _mm_mul_pd(r12,ewtabscale);
2133 ewitab = _mm_cvttpd_epi32(ewrt);
2134 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2135 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2136 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2137 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2141 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2143 /* Calculate temporary vectorial force */
2144 tx = _mm_mul_pd(fscal,dx12);
2145 ty = _mm_mul_pd(fscal,dy12);
2146 tz = _mm_mul_pd(fscal,dz12);
2148 /* Update vectorial force */
2149 fix1 = _mm_add_pd(fix1,tx);
2150 fiy1 = _mm_add_pd(fiy1,ty);
2151 fiz1 = _mm_add_pd(fiz1,tz);
2153 fjx2 = _mm_add_pd(fjx2,tx);
2154 fjy2 = _mm_add_pd(fjy2,ty);
2155 fjz2 = _mm_add_pd(fjz2,tz);
2157 /**************************
2158 * CALCULATE INTERACTIONS *
2159 **************************/
2161 r20 = _mm_mul_pd(rsq20,rinv20);
2163 /* EWALD ELECTROSTATICS */
2165 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2166 ewrt = _mm_mul_pd(r20,ewtabscale);
2167 ewitab = _mm_cvttpd_epi32(ewrt);
2168 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2169 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2170 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2171 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2175 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2177 /* Calculate temporary vectorial force */
2178 tx = _mm_mul_pd(fscal,dx20);
2179 ty = _mm_mul_pd(fscal,dy20);
2180 tz = _mm_mul_pd(fscal,dz20);
2182 /* Update vectorial force */
2183 fix2 = _mm_add_pd(fix2,tx);
2184 fiy2 = _mm_add_pd(fiy2,ty);
2185 fiz2 = _mm_add_pd(fiz2,tz);
2187 fjx0 = _mm_add_pd(fjx0,tx);
2188 fjy0 = _mm_add_pd(fjy0,ty);
2189 fjz0 = _mm_add_pd(fjz0,tz);
2191 /**************************
2192 * CALCULATE INTERACTIONS *
2193 **************************/
2195 r21 = _mm_mul_pd(rsq21,rinv21);
2197 /* EWALD ELECTROSTATICS */
2199 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2200 ewrt = _mm_mul_pd(r21,ewtabscale);
2201 ewitab = _mm_cvttpd_epi32(ewrt);
2202 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2203 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2204 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2205 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2209 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2211 /* Calculate temporary vectorial force */
2212 tx = _mm_mul_pd(fscal,dx21);
2213 ty = _mm_mul_pd(fscal,dy21);
2214 tz = _mm_mul_pd(fscal,dz21);
2216 /* Update vectorial force */
2217 fix2 = _mm_add_pd(fix2,tx);
2218 fiy2 = _mm_add_pd(fiy2,ty);
2219 fiz2 = _mm_add_pd(fiz2,tz);
2221 fjx1 = _mm_add_pd(fjx1,tx);
2222 fjy1 = _mm_add_pd(fjy1,ty);
2223 fjz1 = _mm_add_pd(fjz1,tz);
2225 /**************************
2226 * CALCULATE INTERACTIONS *
2227 **************************/
2229 r22 = _mm_mul_pd(rsq22,rinv22);
2231 /* EWALD ELECTROSTATICS */
2233 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2234 ewrt = _mm_mul_pd(r22,ewtabscale);
2235 ewitab = _mm_cvttpd_epi32(ewrt);
2236 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2237 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2238 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2239 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2243 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2245 /* Calculate temporary vectorial force */
2246 tx = _mm_mul_pd(fscal,dx22);
2247 ty = _mm_mul_pd(fscal,dy22);
2248 tz = _mm_mul_pd(fscal,dz22);
2250 /* Update vectorial force */
2251 fix2 = _mm_add_pd(fix2,tx);
2252 fiy2 = _mm_add_pd(fiy2,ty);
2253 fiz2 = _mm_add_pd(fiz2,tz);
2255 fjx2 = _mm_add_pd(fjx2,tx);
2256 fjy2 = _mm_add_pd(fjy2,ty);
2257 fjz2 = _mm_add_pd(fjz2,tz);
2259 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2261 /* Inner loop uses 350 flops */
2264 /* End of innermost loop */
2266 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2267 f+i_coord_offset,fshift+i_shift_offset);
2269 /* Increment number of inner iterations */
2270 inneriter += j_index_end - j_index_start;
2272 /* Outer loop uses 18 flops */
2275 /* Increment number of outer iterations */
2278 /* Update outer/inner flops */
2280 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*350);