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_ElecRF_VdwCSTab_GeomW4W4_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sse2_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 int vdwjidx1A,vdwjidx1B;
77 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
78 int vdwjidx2A,vdwjidx2B;
79 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
80 int vdwjidx3A,vdwjidx3B;
81 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
82 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
84 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
85 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
86 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
87 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
88 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
89 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
90 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
91 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
92 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
95 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
99 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
101 __m128i ifour = _mm_set1_epi32(4);
102 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = _mm_set1_pd(fr->ic->k_rf);
122 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
123 crf = _mm_set1_pd(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 vftab = kernel_data->table_vdw->data;
129 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq1 = _mm_set1_pd(charge[inr+1]);
139 jq2 = _mm_set1_pd(charge[inr+2]);
140 jq3 = _mm_set1_pd(charge[inr+3]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
143 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
144 qq11 = _mm_mul_pd(iq1,jq1);
145 qq12 = _mm_mul_pd(iq1,jq2);
146 qq13 = _mm_mul_pd(iq1,jq3);
147 qq21 = _mm_mul_pd(iq2,jq1);
148 qq22 = _mm_mul_pd(iq2,jq2);
149 qq23 = _mm_mul_pd(iq2,jq3);
150 qq31 = _mm_mul_pd(iq3,jq1);
151 qq32 = _mm_mul_pd(iq3,jq2);
152 qq33 = _mm_mul_pd(iq3,jq3);
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
189 fix3 = _mm_setzero_pd();
190 fiy3 = _mm_setzero_pd();
191 fiz3 = _mm_setzero_pd();
193 /* Reset potential sums */
194 velecsum = _mm_setzero_pd();
195 vvdwsum = _mm_setzero_pd();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
201 /* Get j neighbor index, and coordinate index */
204 j_coord_offsetA = DIM*jnrA;
205 j_coord_offsetB = DIM*jnrB;
207 /* load j atom coordinates */
208 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
210 &jy2,&jz2,&jx3,&jy3,&jz3);
212 /* Calculate displacement vector */
213 dx00 = _mm_sub_pd(ix0,jx0);
214 dy00 = _mm_sub_pd(iy0,jy0);
215 dz00 = _mm_sub_pd(iz0,jz0);
216 dx11 = _mm_sub_pd(ix1,jx1);
217 dy11 = _mm_sub_pd(iy1,jy1);
218 dz11 = _mm_sub_pd(iz1,jz1);
219 dx12 = _mm_sub_pd(ix1,jx2);
220 dy12 = _mm_sub_pd(iy1,jy2);
221 dz12 = _mm_sub_pd(iz1,jz2);
222 dx13 = _mm_sub_pd(ix1,jx3);
223 dy13 = _mm_sub_pd(iy1,jy3);
224 dz13 = _mm_sub_pd(iz1,jz3);
225 dx21 = _mm_sub_pd(ix2,jx1);
226 dy21 = _mm_sub_pd(iy2,jy1);
227 dz21 = _mm_sub_pd(iz2,jz1);
228 dx22 = _mm_sub_pd(ix2,jx2);
229 dy22 = _mm_sub_pd(iy2,jy2);
230 dz22 = _mm_sub_pd(iz2,jz2);
231 dx23 = _mm_sub_pd(ix2,jx3);
232 dy23 = _mm_sub_pd(iy2,jy3);
233 dz23 = _mm_sub_pd(iz2,jz3);
234 dx31 = _mm_sub_pd(ix3,jx1);
235 dy31 = _mm_sub_pd(iy3,jy1);
236 dz31 = _mm_sub_pd(iz3,jz1);
237 dx32 = _mm_sub_pd(ix3,jx2);
238 dy32 = _mm_sub_pd(iy3,jy2);
239 dz32 = _mm_sub_pd(iz3,jz2);
240 dx33 = _mm_sub_pd(ix3,jx3);
241 dy33 = _mm_sub_pd(iy3,jy3);
242 dz33 = _mm_sub_pd(iz3,jz3);
244 /* Calculate squared distance and things based on it */
245 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
246 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
247 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
248 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
249 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
250 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
251 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
252 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
253 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
254 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
256 rinv00 = gmx_mm_invsqrt_pd(rsq00);
257 rinv11 = gmx_mm_invsqrt_pd(rsq11);
258 rinv12 = gmx_mm_invsqrt_pd(rsq12);
259 rinv13 = gmx_mm_invsqrt_pd(rsq13);
260 rinv21 = gmx_mm_invsqrt_pd(rsq21);
261 rinv22 = gmx_mm_invsqrt_pd(rsq22);
262 rinv23 = gmx_mm_invsqrt_pd(rsq23);
263 rinv31 = gmx_mm_invsqrt_pd(rsq31);
264 rinv32 = gmx_mm_invsqrt_pd(rsq32);
265 rinv33 = gmx_mm_invsqrt_pd(rsq33);
267 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
268 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
269 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
270 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
271 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
272 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
273 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
274 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
275 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
277 fjx0 = _mm_setzero_pd();
278 fjy0 = _mm_setzero_pd();
279 fjz0 = _mm_setzero_pd();
280 fjx1 = _mm_setzero_pd();
281 fjy1 = _mm_setzero_pd();
282 fjz1 = _mm_setzero_pd();
283 fjx2 = _mm_setzero_pd();
284 fjy2 = _mm_setzero_pd();
285 fjz2 = _mm_setzero_pd();
286 fjx3 = _mm_setzero_pd();
287 fjy3 = _mm_setzero_pd();
288 fjz3 = _mm_setzero_pd();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 r00 = _mm_mul_pd(rsq00,rinv00);
296 /* Calculate table index by multiplying r with table scale and truncate to integer */
297 rt = _mm_mul_pd(r00,vftabscale);
298 vfitab = _mm_cvttpd_epi32(rt);
299 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
300 vfitab = _mm_slli_epi32(vfitab,3);
302 /* CUBIC SPLINE TABLE DISPERSION */
303 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
304 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
305 GMX_MM_TRANSPOSE2_PD(Y,F);
306 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
307 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
308 GMX_MM_TRANSPOSE2_PD(G,H);
309 Heps = _mm_mul_pd(vfeps,H);
310 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
311 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
312 vvdw6 = _mm_mul_pd(c6_00,VV);
313 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
314 fvdw6 = _mm_mul_pd(c6_00,FF);
316 /* CUBIC SPLINE TABLE REPULSION */
317 vfitab = _mm_add_epi32(vfitab,ifour);
318 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 GMX_MM_TRANSPOSE2_PD(Y,F);
321 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
322 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
323 GMX_MM_TRANSPOSE2_PD(G,H);
324 Heps = _mm_mul_pd(vfeps,H);
325 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
326 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
327 vvdw12 = _mm_mul_pd(c12_00,VV);
328 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
329 fvdw12 = _mm_mul_pd(c12_00,FF);
330 vvdw = _mm_add_pd(vvdw12,vvdw6);
331 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_pd(fscal,dx00);
340 ty = _mm_mul_pd(fscal,dy00);
341 tz = _mm_mul_pd(fscal,dz00);
343 /* Update vectorial force */
344 fix0 = _mm_add_pd(fix0,tx);
345 fiy0 = _mm_add_pd(fiy0,ty);
346 fiz0 = _mm_add_pd(fiz0,tz);
348 fjx0 = _mm_add_pd(fjx0,tx);
349 fjy0 = _mm_add_pd(fjy0,ty);
350 fjz0 = _mm_add_pd(fjz0,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* REACTION-FIELD ELECTROSTATICS */
357 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
358 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _mm_add_pd(velecsum,velec);
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx11);
367 ty = _mm_mul_pd(fscal,dy11);
368 tz = _mm_mul_pd(fscal,dz11);
370 /* Update vectorial force */
371 fix1 = _mm_add_pd(fix1,tx);
372 fiy1 = _mm_add_pd(fiy1,ty);
373 fiz1 = _mm_add_pd(fiz1,tz);
375 fjx1 = _mm_add_pd(fjx1,tx);
376 fjy1 = _mm_add_pd(fjy1,ty);
377 fjz1 = _mm_add_pd(fjz1,tz);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 /* REACTION-FIELD ELECTROSTATICS */
384 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
385 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm_add_pd(velecsum,velec);
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_pd(fscal,dx12);
394 ty = _mm_mul_pd(fscal,dy12);
395 tz = _mm_mul_pd(fscal,dz12);
397 /* Update vectorial force */
398 fix1 = _mm_add_pd(fix1,tx);
399 fiy1 = _mm_add_pd(fiy1,ty);
400 fiz1 = _mm_add_pd(fiz1,tz);
402 fjx2 = _mm_add_pd(fjx2,tx);
403 fjy2 = _mm_add_pd(fjy2,ty);
404 fjz2 = _mm_add_pd(fjz2,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
412 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm_add_pd(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm_mul_pd(fscal,dx13);
421 ty = _mm_mul_pd(fscal,dy13);
422 tz = _mm_mul_pd(fscal,dz13);
424 /* Update vectorial force */
425 fix1 = _mm_add_pd(fix1,tx);
426 fiy1 = _mm_add_pd(fiy1,ty);
427 fiz1 = _mm_add_pd(fiz1,tz);
429 fjx3 = _mm_add_pd(fjx3,tx);
430 fjy3 = _mm_add_pd(fjy3,ty);
431 fjz3 = _mm_add_pd(fjz3,tz);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 /* REACTION-FIELD ELECTROSTATICS */
438 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
439 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm_add_pd(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm_mul_pd(fscal,dx21);
448 ty = _mm_mul_pd(fscal,dy21);
449 tz = _mm_mul_pd(fscal,dz21);
451 /* Update vectorial force */
452 fix2 = _mm_add_pd(fix2,tx);
453 fiy2 = _mm_add_pd(fiy2,ty);
454 fiz2 = _mm_add_pd(fiz2,tz);
456 fjx1 = _mm_add_pd(fjx1,tx);
457 fjy1 = _mm_add_pd(fjy1,ty);
458 fjz1 = _mm_add_pd(fjz1,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 /* REACTION-FIELD ELECTROSTATICS */
465 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
466 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velecsum = _mm_add_pd(velecsum,velec);
473 /* Calculate temporary vectorial force */
474 tx = _mm_mul_pd(fscal,dx22);
475 ty = _mm_mul_pd(fscal,dy22);
476 tz = _mm_mul_pd(fscal,dz22);
478 /* Update vectorial force */
479 fix2 = _mm_add_pd(fix2,tx);
480 fiy2 = _mm_add_pd(fiy2,ty);
481 fiz2 = _mm_add_pd(fiz2,tz);
483 fjx2 = _mm_add_pd(fjx2,tx);
484 fjy2 = _mm_add_pd(fjy2,ty);
485 fjz2 = _mm_add_pd(fjz2,tz);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 /* REACTION-FIELD ELECTROSTATICS */
492 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
493 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm_add_pd(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm_mul_pd(fscal,dx23);
502 ty = _mm_mul_pd(fscal,dy23);
503 tz = _mm_mul_pd(fscal,dz23);
505 /* Update vectorial force */
506 fix2 = _mm_add_pd(fix2,tx);
507 fiy2 = _mm_add_pd(fiy2,ty);
508 fiz2 = _mm_add_pd(fiz2,tz);
510 fjx3 = _mm_add_pd(fjx3,tx);
511 fjy3 = _mm_add_pd(fjy3,ty);
512 fjz3 = _mm_add_pd(fjz3,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 /* REACTION-FIELD ELECTROSTATICS */
519 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
520 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velecsum = _mm_add_pd(velecsum,velec);
527 /* Calculate temporary vectorial force */
528 tx = _mm_mul_pd(fscal,dx31);
529 ty = _mm_mul_pd(fscal,dy31);
530 tz = _mm_mul_pd(fscal,dz31);
532 /* Update vectorial force */
533 fix3 = _mm_add_pd(fix3,tx);
534 fiy3 = _mm_add_pd(fiy3,ty);
535 fiz3 = _mm_add_pd(fiz3,tz);
537 fjx1 = _mm_add_pd(fjx1,tx);
538 fjy1 = _mm_add_pd(fjy1,ty);
539 fjz1 = _mm_add_pd(fjz1,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* REACTION-FIELD ELECTROSTATICS */
546 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
547 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velecsum = _mm_add_pd(velecsum,velec);
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_pd(fscal,dx32);
556 ty = _mm_mul_pd(fscal,dy32);
557 tz = _mm_mul_pd(fscal,dz32);
559 /* Update vectorial force */
560 fix3 = _mm_add_pd(fix3,tx);
561 fiy3 = _mm_add_pd(fiy3,ty);
562 fiz3 = _mm_add_pd(fiz3,tz);
564 fjx2 = _mm_add_pd(fjx2,tx);
565 fjy2 = _mm_add_pd(fjy2,ty);
566 fjz2 = _mm_add_pd(fjz2,tz);
568 /**************************
569 * CALCULATE INTERACTIONS *
570 **************************/
572 /* REACTION-FIELD ELECTROSTATICS */
573 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
574 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velecsum = _mm_add_pd(velecsum,velec);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_pd(fscal,dx33);
583 ty = _mm_mul_pd(fscal,dy33);
584 tz = _mm_mul_pd(fscal,dz33);
586 /* Update vectorial force */
587 fix3 = _mm_add_pd(fix3,tx);
588 fiy3 = _mm_add_pd(fiy3,ty);
589 fiz3 = _mm_add_pd(fiz3,tz);
591 fjx3 = _mm_add_pd(fjx3,tx);
592 fjy3 = _mm_add_pd(fjy3,ty);
593 fjz3 = _mm_add_pd(fjz3,tz);
595 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
597 /* Inner loop uses 347 flops */
604 j_coord_offsetA = DIM*jnrA;
606 /* load j atom coordinates */
607 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
608 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
609 &jy2,&jz2,&jx3,&jy3,&jz3);
611 /* Calculate displacement vector */
612 dx00 = _mm_sub_pd(ix0,jx0);
613 dy00 = _mm_sub_pd(iy0,jy0);
614 dz00 = _mm_sub_pd(iz0,jz0);
615 dx11 = _mm_sub_pd(ix1,jx1);
616 dy11 = _mm_sub_pd(iy1,jy1);
617 dz11 = _mm_sub_pd(iz1,jz1);
618 dx12 = _mm_sub_pd(ix1,jx2);
619 dy12 = _mm_sub_pd(iy1,jy2);
620 dz12 = _mm_sub_pd(iz1,jz2);
621 dx13 = _mm_sub_pd(ix1,jx3);
622 dy13 = _mm_sub_pd(iy1,jy3);
623 dz13 = _mm_sub_pd(iz1,jz3);
624 dx21 = _mm_sub_pd(ix2,jx1);
625 dy21 = _mm_sub_pd(iy2,jy1);
626 dz21 = _mm_sub_pd(iz2,jz1);
627 dx22 = _mm_sub_pd(ix2,jx2);
628 dy22 = _mm_sub_pd(iy2,jy2);
629 dz22 = _mm_sub_pd(iz2,jz2);
630 dx23 = _mm_sub_pd(ix2,jx3);
631 dy23 = _mm_sub_pd(iy2,jy3);
632 dz23 = _mm_sub_pd(iz2,jz3);
633 dx31 = _mm_sub_pd(ix3,jx1);
634 dy31 = _mm_sub_pd(iy3,jy1);
635 dz31 = _mm_sub_pd(iz3,jz1);
636 dx32 = _mm_sub_pd(ix3,jx2);
637 dy32 = _mm_sub_pd(iy3,jy2);
638 dz32 = _mm_sub_pd(iz3,jz2);
639 dx33 = _mm_sub_pd(ix3,jx3);
640 dy33 = _mm_sub_pd(iy3,jy3);
641 dz33 = _mm_sub_pd(iz3,jz3);
643 /* Calculate squared distance and things based on it */
644 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
645 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
646 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
647 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
648 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
649 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
650 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
651 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
652 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
653 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
655 rinv00 = gmx_mm_invsqrt_pd(rsq00);
656 rinv11 = gmx_mm_invsqrt_pd(rsq11);
657 rinv12 = gmx_mm_invsqrt_pd(rsq12);
658 rinv13 = gmx_mm_invsqrt_pd(rsq13);
659 rinv21 = gmx_mm_invsqrt_pd(rsq21);
660 rinv22 = gmx_mm_invsqrt_pd(rsq22);
661 rinv23 = gmx_mm_invsqrt_pd(rsq23);
662 rinv31 = gmx_mm_invsqrt_pd(rsq31);
663 rinv32 = gmx_mm_invsqrt_pd(rsq32);
664 rinv33 = gmx_mm_invsqrt_pd(rsq33);
666 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
667 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
668 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
669 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
670 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
671 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
672 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
673 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
674 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
676 fjx0 = _mm_setzero_pd();
677 fjy0 = _mm_setzero_pd();
678 fjz0 = _mm_setzero_pd();
679 fjx1 = _mm_setzero_pd();
680 fjy1 = _mm_setzero_pd();
681 fjz1 = _mm_setzero_pd();
682 fjx2 = _mm_setzero_pd();
683 fjy2 = _mm_setzero_pd();
684 fjz2 = _mm_setzero_pd();
685 fjx3 = _mm_setzero_pd();
686 fjy3 = _mm_setzero_pd();
687 fjz3 = _mm_setzero_pd();
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 r00 = _mm_mul_pd(rsq00,rinv00);
695 /* Calculate table index by multiplying r with table scale and truncate to integer */
696 rt = _mm_mul_pd(r00,vftabscale);
697 vfitab = _mm_cvttpd_epi32(rt);
698 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
699 vfitab = _mm_slli_epi32(vfitab,3);
701 /* CUBIC SPLINE TABLE DISPERSION */
702 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
703 F = _mm_setzero_pd();
704 GMX_MM_TRANSPOSE2_PD(Y,F);
705 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
706 H = _mm_setzero_pd();
707 GMX_MM_TRANSPOSE2_PD(G,H);
708 Heps = _mm_mul_pd(vfeps,H);
709 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
710 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
711 vvdw6 = _mm_mul_pd(c6_00,VV);
712 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
713 fvdw6 = _mm_mul_pd(c6_00,FF);
715 /* CUBIC SPLINE TABLE REPULSION */
716 vfitab = _mm_add_epi32(vfitab,ifour);
717 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
718 F = _mm_setzero_pd();
719 GMX_MM_TRANSPOSE2_PD(Y,F);
720 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
721 H = _mm_setzero_pd();
722 GMX_MM_TRANSPOSE2_PD(G,H);
723 Heps = _mm_mul_pd(vfeps,H);
724 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
725 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
726 vvdw12 = _mm_mul_pd(c12_00,VV);
727 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
728 fvdw12 = _mm_mul_pd(c12_00,FF);
729 vvdw = _mm_add_pd(vvdw12,vvdw6);
730 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
734 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
738 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
740 /* Calculate temporary vectorial force */
741 tx = _mm_mul_pd(fscal,dx00);
742 ty = _mm_mul_pd(fscal,dy00);
743 tz = _mm_mul_pd(fscal,dz00);
745 /* Update vectorial force */
746 fix0 = _mm_add_pd(fix0,tx);
747 fiy0 = _mm_add_pd(fiy0,ty);
748 fiz0 = _mm_add_pd(fiz0,tz);
750 fjx0 = _mm_add_pd(fjx0,tx);
751 fjy0 = _mm_add_pd(fjy0,ty);
752 fjz0 = _mm_add_pd(fjz0,tz);
754 /**************************
755 * CALCULATE INTERACTIONS *
756 **************************/
758 /* REACTION-FIELD ELECTROSTATICS */
759 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
760 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
762 /* Update potential sum for this i atom from the interaction with this j atom. */
763 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
764 velecsum = _mm_add_pd(velecsum,velec);
768 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
770 /* Calculate temporary vectorial force */
771 tx = _mm_mul_pd(fscal,dx11);
772 ty = _mm_mul_pd(fscal,dy11);
773 tz = _mm_mul_pd(fscal,dz11);
775 /* Update vectorial force */
776 fix1 = _mm_add_pd(fix1,tx);
777 fiy1 = _mm_add_pd(fiy1,ty);
778 fiz1 = _mm_add_pd(fiz1,tz);
780 fjx1 = _mm_add_pd(fjx1,tx);
781 fjy1 = _mm_add_pd(fjy1,ty);
782 fjz1 = _mm_add_pd(fjz1,tz);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 /* REACTION-FIELD ELECTROSTATICS */
789 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
790 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
792 /* Update potential sum for this i atom from the interaction with this j atom. */
793 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
794 velecsum = _mm_add_pd(velecsum,velec);
798 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
800 /* Calculate temporary vectorial force */
801 tx = _mm_mul_pd(fscal,dx12);
802 ty = _mm_mul_pd(fscal,dy12);
803 tz = _mm_mul_pd(fscal,dz12);
805 /* Update vectorial force */
806 fix1 = _mm_add_pd(fix1,tx);
807 fiy1 = _mm_add_pd(fiy1,ty);
808 fiz1 = _mm_add_pd(fiz1,tz);
810 fjx2 = _mm_add_pd(fjx2,tx);
811 fjy2 = _mm_add_pd(fjy2,ty);
812 fjz2 = _mm_add_pd(fjz2,tz);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 /* REACTION-FIELD ELECTROSTATICS */
819 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
820 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
824 velecsum = _mm_add_pd(velecsum,velec);
828 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
830 /* Calculate temporary vectorial force */
831 tx = _mm_mul_pd(fscal,dx13);
832 ty = _mm_mul_pd(fscal,dy13);
833 tz = _mm_mul_pd(fscal,dz13);
835 /* Update vectorial force */
836 fix1 = _mm_add_pd(fix1,tx);
837 fiy1 = _mm_add_pd(fiy1,ty);
838 fiz1 = _mm_add_pd(fiz1,tz);
840 fjx3 = _mm_add_pd(fjx3,tx);
841 fjy3 = _mm_add_pd(fjy3,ty);
842 fjz3 = _mm_add_pd(fjz3,tz);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 /* REACTION-FIELD ELECTROSTATICS */
849 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
850 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
852 /* Update potential sum for this i atom from the interaction with this j atom. */
853 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
854 velecsum = _mm_add_pd(velecsum,velec);
858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
860 /* Calculate temporary vectorial force */
861 tx = _mm_mul_pd(fscal,dx21);
862 ty = _mm_mul_pd(fscal,dy21);
863 tz = _mm_mul_pd(fscal,dz21);
865 /* Update vectorial force */
866 fix2 = _mm_add_pd(fix2,tx);
867 fiy2 = _mm_add_pd(fiy2,ty);
868 fiz2 = _mm_add_pd(fiz2,tz);
870 fjx1 = _mm_add_pd(fjx1,tx);
871 fjy1 = _mm_add_pd(fjy1,ty);
872 fjz1 = _mm_add_pd(fjz1,tz);
874 /**************************
875 * CALCULATE INTERACTIONS *
876 **************************/
878 /* REACTION-FIELD ELECTROSTATICS */
879 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
880 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
882 /* Update potential sum for this i atom from the interaction with this j atom. */
883 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
884 velecsum = _mm_add_pd(velecsum,velec);
888 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_pd(fscal,dx22);
892 ty = _mm_mul_pd(fscal,dy22);
893 tz = _mm_mul_pd(fscal,dz22);
895 /* Update vectorial force */
896 fix2 = _mm_add_pd(fix2,tx);
897 fiy2 = _mm_add_pd(fiy2,ty);
898 fiz2 = _mm_add_pd(fiz2,tz);
900 fjx2 = _mm_add_pd(fjx2,tx);
901 fjy2 = _mm_add_pd(fjy2,ty);
902 fjz2 = _mm_add_pd(fjz2,tz);
904 /**************************
905 * CALCULATE INTERACTIONS *
906 **************************/
908 /* REACTION-FIELD ELECTROSTATICS */
909 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
910 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
914 velecsum = _mm_add_pd(velecsum,velec);
918 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_pd(fscal,dx23);
922 ty = _mm_mul_pd(fscal,dy23);
923 tz = _mm_mul_pd(fscal,dz23);
925 /* Update vectorial force */
926 fix2 = _mm_add_pd(fix2,tx);
927 fiy2 = _mm_add_pd(fiy2,ty);
928 fiz2 = _mm_add_pd(fiz2,tz);
930 fjx3 = _mm_add_pd(fjx3,tx);
931 fjy3 = _mm_add_pd(fjy3,ty);
932 fjz3 = _mm_add_pd(fjz3,tz);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 /* REACTION-FIELD ELECTROSTATICS */
939 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
940 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
944 velecsum = _mm_add_pd(velecsum,velec);
948 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
950 /* Calculate temporary vectorial force */
951 tx = _mm_mul_pd(fscal,dx31);
952 ty = _mm_mul_pd(fscal,dy31);
953 tz = _mm_mul_pd(fscal,dz31);
955 /* Update vectorial force */
956 fix3 = _mm_add_pd(fix3,tx);
957 fiy3 = _mm_add_pd(fiy3,ty);
958 fiz3 = _mm_add_pd(fiz3,tz);
960 fjx1 = _mm_add_pd(fjx1,tx);
961 fjy1 = _mm_add_pd(fjy1,ty);
962 fjz1 = _mm_add_pd(fjz1,tz);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 /* REACTION-FIELD ELECTROSTATICS */
969 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
970 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
972 /* Update potential sum for this i atom from the interaction with this j atom. */
973 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
974 velecsum = _mm_add_pd(velecsum,velec);
978 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
980 /* Calculate temporary vectorial force */
981 tx = _mm_mul_pd(fscal,dx32);
982 ty = _mm_mul_pd(fscal,dy32);
983 tz = _mm_mul_pd(fscal,dz32);
985 /* Update vectorial force */
986 fix3 = _mm_add_pd(fix3,tx);
987 fiy3 = _mm_add_pd(fiy3,ty);
988 fiz3 = _mm_add_pd(fiz3,tz);
990 fjx2 = _mm_add_pd(fjx2,tx);
991 fjy2 = _mm_add_pd(fjy2,ty);
992 fjz2 = _mm_add_pd(fjz2,tz);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 /* REACTION-FIELD ELECTROSTATICS */
999 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1000 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1002 /* Update potential sum for this i atom from the interaction with this j atom. */
1003 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1004 velecsum = _mm_add_pd(velecsum,velec);
1008 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_pd(fscal,dx33);
1012 ty = _mm_mul_pd(fscal,dy33);
1013 tz = _mm_mul_pd(fscal,dz33);
1015 /* Update vectorial force */
1016 fix3 = _mm_add_pd(fix3,tx);
1017 fiy3 = _mm_add_pd(fiy3,ty);
1018 fiz3 = _mm_add_pd(fiz3,tz);
1020 fjx3 = _mm_add_pd(fjx3,tx);
1021 fjy3 = _mm_add_pd(fjy3,ty);
1022 fjz3 = _mm_add_pd(fjz3,tz);
1024 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1026 /* Inner loop uses 347 flops */
1029 /* End of innermost loop */
1031 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1032 f+i_coord_offset,fshift+i_shift_offset);
1035 /* Update potential energies */
1036 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1037 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1039 /* Increment number of inner iterations */
1040 inneriter += j_index_end - j_index_start;
1042 /* Outer loop uses 26 flops */
1045 /* Increment number of outer iterations */
1048 /* Update outer/inner flops */
1050 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*347);
1053 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse2_double
1054 * Electrostatics interaction: ReactionField
1055 * VdW interaction: CubicSplineTable
1056 * Geometry: Water4-Water4
1057 * Calculate force/pot: Force
1060 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse2_double
1061 (t_nblist * gmx_restrict nlist,
1062 rvec * gmx_restrict xx,
1063 rvec * gmx_restrict ff,
1064 t_forcerec * gmx_restrict fr,
1065 t_mdatoms * gmx_restrict mdatoms,
1066 nb_kernel_data_t * gmx_restrict kernel_data,
1067 t_nrnb * gmx_restrict nrnb)
1069 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1070 * just 0 for non-waters.
1071 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1072 * jnr indices corresponding to data put in the four positions in the SIMD register.
1074 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1075 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1077 int j_coord_offsetA,j_coord_offsetB;
1078 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1079 real rcutoff_scalar;
1080 real *shiftvec,*fshift,*x,*f;
1081 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1083 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1085 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1087 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1089 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1090 int vdwjidx0A,vdwjidx0B;
1091 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1092 int vdwjidx1A,vdwjidx1B;
1093 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1094 int vdwjidx2A,vdwjidx2B;
1095 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1096 int vdwjidx3A,vdwjidx3B;
1097 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1098 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1099 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1117 __m128i ifour = _mm_set1_epi32(4);
1118 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1120 __m128d dummy_mask,cutoff_mask;
1121 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1122 __m128d one = _mm_set1_pd(1.0);
1123 __m128d two = _mm_set1_pd(2.0);
1129 jindex = nlist->jindex;
1131 shiftidx = nlist->shift;
1133 shiftvec = fr->shift_vec[0];
1134 fshift = fr->fshift[0];
1135 facel = _mm_set1_pd(fr->epsfac);
1136 charge = mdatoms->chargeA;
1137 krf = _mm_set1_pd(fr->ic->k_rf);
1138 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1139 crf = _mm_set1_pd(fr->ic->c_rf);
1140 nvdwtype = fr->ntype;
1141 vdwparam = fr->nbfp;
1142 vdwtype = mdatoms->typeA;
1144 vftab = kernel_data->table_vdw->data;
1145 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1147 /* Setup water-specific parameters */
1148 inr = nlist->iinr[0];
1149 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1150 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1151 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1154 jq1 = _mm_set1_pd(charge[inr+1]);
1155 jq2 = _mm_set1_pd(charge[inr+2]);
1156 jq3 = _mm_set1_pd(charge[inr+3]);
1157 vdwjidx0A = 2*vdwtype[inr+0];
1158 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1159 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1160 qq11 = _mm_mul_pd(iq1,jq1);
1161 qq12 = _mm_mul_pd(iq1,jq2);
1162 qq13 = _mm_mul_pd(iq1,jq3);
1163 qq21 = _mm_mul_pd(iq2,jq1);
1164 qq22 = _mm_mul_pd(iq2,jq2);
1165 qq23 = _mm_mul_pd(iq2,jq3);
1166 qq31 = _mm_mul_pd(iq3,jq1);
1167 qq32 = _mm_mul_pd(iq3,jq2);
1168 qq33 = _mm_mul_pd(iq3,jq3);
1170 /* Avoid stupid compiler warnings */
1172 j_coord_offsetA = 0;
1173 j_coord_offsetB = 0;
1178 /* Start outer loop over neighborlists */
1179 for(iidx=0; iidx<nri; iidx++)
1181 /* Load shift vector for this list */
1182 i_shift_offset = DIM*shiftidx[iidx];
1184 /* Load limits for loop over neighbors */
1185 j_index_start = jindex[iidx];
1186 j_index_end = jindex[iidx+1];
1188 /* Get outer coordinate index */
1190 i_coord_offset = DIM*inr;
1192 /* Load i particle coords and add shift vector */
1193 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1196 fix0 = _mm_setzero_pd();
1197 fiy0 = _mm_setzero_pd();
1198 fiz0 = _mm_setzero_pd();
1199 fix1 = _mm_setzero_pd();
1200 fiy1 = _mm_setzero_pd();
1201 fiz1 = _mm_setzero_pd();
1202 fix2 = _mm_setzero_pd();
1203 fiy2 = _mm_setzero_pd();
1204 fiz2 = _mm_setzero_pd();
1205 fix3 = _mm_setzero_pd();
1206 fiy3 = _mm_setzero_pd();
1207 fiz3 = _mm_setzero_pd();
1209 /* Start inner kernel loop */
1210 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1213 /* Get j neighbor index, and coordinate index */
1215 jnrB = jjnr[jidx+1];
1216 j_coord_offsetA = DIM*jnrA;
1217 j_coord_offsetB = DIM*jnrB;
1219 /* load j atom coordinates */
1220 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1222 &jy2,&jz2,&jx3,&jy3,&jz3);
1224 /* Calculate displacement vector */
1225 dx00 = _mm_sub_pd(ix0,jx0);
1226 dy00 = _mm_sub_pd(iy0,jy0);
1227 dz00 = _mm_sub_pd(iz0,jz0);
1228 dx11 = _mm_sub_pd(ix1,jx1);
1229 dy11 = _mm_sub_pd(iy1,jy1);
1230 dz11 = _mm_sub_pd(iz1,jz1);
1231 dx12 = _mm_sub_pd(ix1,jx2);
1232 dy12 = _mm_sub_pd(iy1,jy2);
1233 dz12 = _mm_sub_pd(iz1,jz2);
1234 dx13 = _mm_sub_pd(ix1,jx3);
1235 dy13 = _mm_sub_pd(iy1,jy3);
1236 dz13 = _mm_sub_pd(iz1,jz3);
1237 dx21 = _mm_sub_pd(ix2,jx1);
1238 dy21 = _mm_sub_pd(iy2,jy1);
1239 dz21 = _mm_sub_pd(iz2,jz1);
1240 dx22 = _mm_sub_pd(ix2,jx2);
1241 dy22 = _mm_sub_pd(iy2,jy2);
1242 dz22 = _mm_sub_pd(iz2,jz2);
1243 dx23 = _mm_sub_pd(ix2,jx3);
1244 dy23 = _mm_sub_pd(iy2,jy3);
1245 dz23 = _mm_sub_pd(iz2,jz3);
1246 dx31 = _mm_sub_pd(ix3,jx1);
1247 dy31 = _mm_sub_pd(iy3,jy1);
1248 dz31 = _mm_sub_pd(iz3,jz1);
1249 dx32 = _mm_sub_pd(ix3,jx2);
1250 dy32 = _mm_sub_pd(iy3,jy2);
1251 dz32 = _mm_sub_pd(iz3,jz2);
1252 dx33 = _mm_sub_pd(ix3,jx3);
1253 dy33 = _mm_sub_pd(iy3,jy3);
1254 dz33 = _mm_sub_pd(iz3,jz3);
1256 /* Calculate squared distance and things based on it */
1257 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1258 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1259 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1260 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1261 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1262 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1263 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1264 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1265 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1266 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1269 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1270 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1271 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1272 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1273 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1274 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1275 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1276 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1277 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1279 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1280 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1281 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1282 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1283 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1284 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1285 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1286 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1287 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1289 fjx0 = _mm_setzero_pd();
1290 fjy0 = _mm_setzero_pd();
1291 fjz0 = _mm_setzero_pd();
1292 fjx1 = _mm_setzero_pd();
1293 fjy1 = _mm_setzero_pd();
1294 fjz1 = _mm_setzero_pd();
1295 fjx2 = _mm_setzero_pd();
1296 fjy2 = _mm_setzero_pd();
1297 fjz2 = _mm_setzero_pd();
1298 fjx3 = _mm_setzero_pd();
1299 fjy3 = _mm_setzero_pd();
1300 fjz3 = _mm_setzero_pd();
1302 /**************************
1303 * CALCULATE INTERACTIONS *
1304 **************************/
1306 r00 = _mm_mul_pd(rsq00,rinv00);
1308 /* Calculate table index by multiplying r with table scale and truncate to integer */
1309 rt = _mm_mul_pd(r00,vftabscale);
1310 vfitab = _mm_cvttpd_epi32(rt);
1311 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1312 vfitab = _mm_slli_epi32(vfitab,3);
1314 /* CUBIC SPLINE TABLE DISPERSION */
1315 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1316 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1317 GMX_MM_TRANSPOSE2_PD(Y,F);
1318 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1319 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1320 GMX_MM_TRANSPOSE2_PD(G,H);
1321 Heps = _mm_mul_pd(vfeps,H);
1322 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1323 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1324 fvdw6 = _mm_mul_pd(c6_00,FF);
1326 /* CUBIC SPLINE TABLE REPULSION */
1327 vfitab = _mm_add_epi32(vfitab,ifour);
1328 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1329 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1330 GMX_MM_TRANSPOSE2_PD(Y,F);
1331 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1332 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1333 GMX_MM_TRANSPOSE2_PD(G,H);
1334 Heps = _mm_mul_pd(vfeps,H);
1335 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1336 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1337 fvdw12 = _mm_mul_pd(c12_00,FF);
1338 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1342 /* Calculate temporary vectorial force */
1343 tx = _mm_mul_pd(fscal,dx00);
1344 ty = _mm_mul_pd(fscal,dy00);
1345 tz = _mm_mul_pd(fscal,dz00);
1347 /* Update vectorial force */
1348 fix0 = _mm_add_pd(fix0,tx);
1349 fiy0 = _mm_add_pd(fiy0,ty);
1350 fiz0 = _mm_add_pd(fiz0,tz);
1352 fjx0 = _mm_add_pd(fjx0,tx);
1353 fjy0 = _mm_add_pd(fjy0,ty);
1354 fjz0 = _mm_add_pd(fjz0,tz);
1356 /**************************
1357 * CALCULATE INTERACTIONS *
1358 **************************/
1360 /* REACTION-FIELD ELECTROSTATICS */
1361 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1365 /* Calculate temporary vectorial force */
1366 tx = _mm_mul_pd(fscal,dx11);
1367 ty = _mm_mul_pd(fscal,dy11);
1368 tz = _mm_mul_pd(fscal,dz11);
1370 /* Update vectorial force */
1371 fix1 = _mm_add_pd(fix1,tx);
1372 fiy1 = _mm_add_pd(fiy1,ty);
1373 fiz1 = _mm_add_pd(fiz1,tz);
1375 fjx1 = _mm_add_pd(fjx1,tx);
1376 fjy1 = _mm_add_pd(fjy1,ty);
1377 fjz1 = _mm_add_pd(fjz1,tz);
1379 /**************************
1380 * CALCULATE INTERACTIONS *
1381 **************************/
1383 /* REACTION-FIELD ELECTROSTATICS */
1384 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1388 /* Calculate temporary vectorial force */
1389 tx = _mm_mul_pd(fscal,dx12);
1390 ty = _mm_mul_pd(fscal,dy12);
1391 tz = _mm_mul_pd(fscal,dz12);
1393 /* Update vectorial force */
1394 fix1 = _mm_add_pd(fix1,tx);
1395 fiy1 = _mm_add_pd(fiy1,ty);
1396 fiz1 = _mm_add_pd(fiz1,tz);
1398 fjx2 = _mm_add_pd(fjx2,tx);
1399 fjy2 = _mm_add_pd(fjy2,ty);
1400 fjz2 = _mm_add_pd(fjz2,tz);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 /* REACTION-FIELD ELECTROSTATICS */
1407 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1411 /* Calculate temporary vectorial force */
1412 tx = _mm_mul_pd(fscal,dx13);
1413 ty = _mm_mul_pd(fscal,dy13);
1414 tz = _mm_mul_pd(fscal,dz13);
1416 /* Update vectorial force */
1417 fix1 = _mm_add_pd(fix1,tx);
1418 fiy1 = _mm_add_pd(fiy1,ty);
1419 fiz1 = _mm_add_pd(fiz1,tz);
1421 fjx3 = _mm_add_pd(fjx3,tx);
1422 fjy3 = _mm_add_pd(fjy3,ty);
1423 fjz3 = _mm_add_pd(fjz3,tz);
1425 /**************************
1426 * CALCULATE INTERACTIONS *
1427 **************************/
1429 /* REACTION-FIELD ELECTROSTATICS */
1430 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1434 /* Calculate temporary vectorial force */
1435 tx = _mm_mul_pd(fscal,dx21);
1436 ty = _mm_mul_pd(fscal,dy21);
1437 tz = _mm_mul_pd(fscal,dz21);
1439 /* Update vectorial force */
1440 fix2 = _mm_add_pd(fix2,tx);
1441 fiy2 = _mm_add_pd(fiy2,ty);
1442 fiz2 = _mm_add_pd(fiz2,tz);
1444 fjx1 = _mm_add_pd(fjx1,tx);
1445 fjy1 = _mm_add_pd(fjy1,ty);
1446 fjz1 = _mm_add_pd(fjz1,tz);
1448 /**************************
1449 * CALCULATE INTERACTIONS *
1450 **************************/
1452 /* REACTION-FIELD ELECTROSTATICS */
1453 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1457 /* Calculate temporary vectorial force */
1458 tx = _mm_mul_pd(fscal,dx22);
1459 ty = _mm_mul_pd(fscal,dy22);
1460 tz = _mm_mul_pd(fscal,dz22);
1462 /* Update vectorial force */
1463 fix2 = _mm_add_pd(fix2,tx);
1464 fiy2 = _mm_add_pd(fiy2,ty);
1465 fiz2 = _mm_add_pd(fiz2,tz);
1467 fjx2 = _mm_add_pd(fjx2,tx);
1468 fjy2 = _mm_add_pd(fjy2,ty);
1469 fjz2 = _mm_add_pd(fjz2,tz);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 /* REACTION-FIELD ELECTROSTATICS */
1476 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1480 /* Calculate temporary vectorial force */
1481 tx = _mm_mul_pd(fscal,dx23);
1482 ty = _mm_mul_pd(fscal,dy23);
1483 tz = _mm_mul_pd(fscal,dz23);
1485 /* Update vectorial force */
1486 fix2 = _mm_add_pd(fix2,tx);
1487 fiy2 = _mm_add_pd(fiy2,ty);
1488 fiz2 = _mm_add_pd(fiz2,tz);
1490 fjx3 = _mm_add_pd(fjx3,tx);
1491 fjy3 = _mm_add_pd(fjy3,ty);
1492 fjz3 = _mm_add_pd(fjz3,tz);
1494 /**************************
1495 * CALCULATE INTERACTIONS *
1496 **************************/
1498 /* REACTION-FIELD ELECTROSTATICS */
1499 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1503 /* Calculate temporary vectorial force */
1504 tx = _mm_mul_pd(fscal,dx31);
1505 ty = _mm_mul_pd(fscal,dy31);
1506 tz = _mm_mul_pd(fscal,dz31);
1508 /* Update vectorial force */
1509 fix3 = _mm_add_pd(fix3,tx);
1510 fiy3 = _mm_add_pd(fiy3,ty);
1511 fiz3 = _mm_add_pd(fiz3,tz);
1513 fjx1 = _mm_add_pd(fjx1,tx);
1514 fjy1 = _mm_add_pd(fjy1,ty);
1515 fjz1 = _mm_add_pd(fjz1,tz);
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 /* REACTION-FIELD ELECTROSTATICS */
1522 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1526 /* Calculate temporary vectorial force */
1527 tx = _mm_mul_pd(fscal,dx32);
1528 ty = _mm_mul_pd(fscal,dy32);
1529 tz = _mm_mul_pd(fscal,dz32);
1531 /* Update vectorial force */
1532 fix3 = _mm_add_pd(fix3,tx);
1533 fiy3 = _mm_add_pd(fiy3,ty);
1534 fiz3 = _mm_add_pd(fiz3,tz);
1536 fjx2 = _mm_add_pd(fjx2,tx);
1537 fjy2 = _mm_add_pd(fjy2,ty);
1538 fjz2 = _mm_add_pd(fjz2,tz);
1540 /**************************
1541 * CALCULATE INTERACTIONS *
1542 **************************/
1544 /* REACTION-FIELD ELECTROSTATICS */
1545 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1549 /* Calculate temporary vectorial force */
1550 tx = _mm_mul_pd(fscal,dx33);
1551 ty = _mm_mul_pd(fscal,dy33);
1552 tz = _mm_mul_pd(fscal,dz33);
1554 /* Update vectorial force */
1555 fix3 = _mm_add_pd(fix3,tx);
1556 fiy3 = _mm_add_pd(fiy3,ty);
1557 fiz3 = _mm_add_pd(fiz3,tz);
1559 fjx3 = _mm_add_pd(fjx3,tx);
1560 fjy3 = _mm_add_pd(fjy3,ty);
1561 fjz3 = _mm_add_pd(fjz3,tz);
1563 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1565 /* Inner loop uses 294 flops */
1568 if(jidx<j_index_end)
1572 j_coord_offsetA = DIM*jnrA;
1574 /* load j atom coordinates */
1575 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1576 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1577 &jy2,&jz2,&jx3,&jy3,&jz3);
1579 /* Calculate displacement vector */
1580 dx00 = _mm_sub_pd(ix0,jx0);
1581 dy00 = _mm_sub_pd(iy0,jy0);
1582 dz00 = _mm_sub_pd(iz0,jz0);
1583 dx11 = _mm_sub_pd(ix1,jx1);
1584 dy11 = _mm_sub_pd(iy1,jy1);
1585 dz11 = _mm_sub_pd(iz1,jz1);
1586 dx12 = _mm_sub_pd(ix1,jx2);
1587 dy12 = _mm_sub_pd(iy1,jy2);
1588 dz12 = _mm_sub_pd(iz1,jz2);
1589 dx13 = _mm_sub_pd(ix1,jx3);
1590 dy13 = _mm_sub_pd(iy1,jy3);
1591 dz13 = _mm_sub_pd(iz1,jz3);
1592 dx21 = _mm_sub_pd(ix2,jx1);
1593 dy21 = _mm_sub_pd(iy2,jy1);
1594 dz21 = _mm_sub_pd(iz2,jz1);
1595 dx22 = _mm_sub_pd(ix2,jx2);
1596 dy22 = _mm_sub_pd(iy2,jy2);
1597 dz22 = _mm_sub_pd(iz2,jz2);
1598 dx23 = _mm_sub_pd(ix2,jx3);
1599 dy23 = _mm_sub_pd(iy2,jy3);
1600 dz23 = _mm_sub_pd(iz2,jz3);
1601 dx31 = _mm_sub_pd(ix3,jx1);
1602 dy31 = _mm_sub_pd(iy3,jy1);
1603 dz31 = _mm_sub_pd(iz3,jz1);
1604 dx32 = _mm_sub_pd(ix3,jx2);
1605 dy32 = _mm_sub_pd(iy3,jy2);
1606 dz32 = _mm_sub_pd(iz3,jz2);
1607 dx33 = _mm_sub_pd(ix3,jx3);
1608 dy33 = _mm_sub_pd(iy3,jy3);
1609 dz33 = _mm_sub_pd(iz3,jz3);
1611 /* Calculate squared distance and things based on it */
1612 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1613 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1614 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1615 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1616 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1617 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1618 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1619 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1620 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1621 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1623 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1624 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1625 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1626 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1627 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1628 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1629 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1630 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1631 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1632 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1634 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1635 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1636 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1637 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1638 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1639 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1640 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1641 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1642 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1644 fjx0 = _mm_setzero_pd();
1645 fjy0 = _mm_setzero_pd();
1646 fjz0 = _mm_setzero_pd();
1647 fjx1 = _mm_setzero_pd();
1648 fjy1 = _mm_setzero_pd();
1649 fjz1 = _mm_setzero_pd();
1650 fjx2 = _mm_setzero_pd();
1651 fjy2 = _mm_setzero_pd();
1652 fjz2 = _mm_setzero_pd();
1653 fjx3 = _mm_setzero_pd();
1654 fjy3 = _mm_setzero_pd();
1655 fjz3 = _mm_setzero_pd();
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 r00 = _mm_mul_pd(rsq00,rinv00);
1663 /* Calculate table index by multiplying r with table scale and truncate to integer */
1664 rt = _mm_mul_pd(r00,vftabscale);
1665 vfitab = _mm_cvttpd_epi32(rt);
1666 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1667 vfitab = _mm_slli_epi32(vfitab,3);
1669 /* CUBIC SPLINE TABLE DISPERSION */
1670 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1671 F = _mm_setzero_pd();
1672 GMX_MM_TRANSPOSE2_PD(Y,F);
1673 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1674 H = _mm_setzero_pd();
1675 GMX_MM_TRANSPOSE2_PD(G,H);
1676 Heps = _mm_mul_pd(vfeps,H);
1677 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1678 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1679 fvdw6 = _mm_mul_pd(c6_00,FF);
1681 /* CUBIC SPLINE TABLE REPULSION */
1682 vfitab = _mm_add_epi32(vfitab,ifour);
1683 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1684 F = _mm_setzero_pd();
1685 GMX_MM_TRANSPOSE2_PD(Y,F);
1686 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1687 H = _mm_setzero_pd();
1688 GMX_MM_TRANSPOSE2_PD(G,H);
1689 Heps = _mm_mul_pd(vfeps,H);
1690 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1691 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1692 fvdw12 = _mm_mul_pd(c12_00,FF);
1693 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1697 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1699 /* Calculate temporary vectorial force */
1700 tx = _mm_mul_pd(fscal,dx00);
1701 ty = _mm_mul_pd(fscal,dy00);
1702 tz = _mm_mul_pd(fscal,dz00);
1704 /* Update vectorial force */
1705 fix0 = _mm_add_pd(fix0,tx);
1706 fiy0 = _mm_add_pd(fiy0,ty);
1707 fiz0 = _mm_add_pd(fiz0,tz);
1709 fjx0 = _mm_add_pd(fjx0,tx);
1710 fjy0 = _mm_add_pd(fjy0,ty);
1711 fjz0 = _mm_add_pd(fjz0,tz);
1713 /**************************
1714 * CALCULATE INTERACTIONS *
1715 **************************/
1717 /* REACTION-FIELD ELECTROSTATICS */
1718 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1722 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1724 /* Calculate temporary vectorial force */
1725 tx = _mm_mul_pd(fscal,dx11);
1726 ty = _mm_mul_pd(fscal,dy11);
1727 tz = _mm_mul_pd(fscal,dz11);
1729 /* Update vectorial force */
1730 fix1 = _mm_add_pd(fix1,tx);
1731 fiy1 = _mm_add_pd(fiy1,ty);
1732 fiz1 = _mm_add_pd(fiz1,tz);
1734 fjx1 = _mm_add_pd(fjx1,tx);
1735 fjy1 = _mm_add_pd(fjy1,ty);
1736 fjz1 = _mm_add_pd(fjz1,tz);
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1747 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1749 /* Calculate temporary vectorial force */
1750 tx = _mm_mul_pd(fscal,dx12);
1751 ty = _mm_mul_pd(fscal,dy12);
1752 tz = _mm_mul_pd(fscal,dz12);
1754 /* Update vectorial force */
1755 fix1 = _mm_add_pd(fix1,tx);
1756 fiy1 = _mm_add_pd(fiy1,ty);
1757 fiz1 = _mm_add_pd(fiz1,tz);
1759 fjx2 = _mm_add_pd(fjx2,tx);
1760 fjy2 = _mm_add_pd(fjy2,ty);
1761 fjz2 = _mm_add_pd(fjz2,tz);
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 /* REACTION-FIELD ELECTROSTATICS */
1768 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1772 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1774 /* Calculate temporary vectorial force */
1775 tx = _mm_mul_pd(fscal,dx13);
1776 ty = _mm_mul_pd(fscal,dy13);
1777 tz = _mm_mul_pd(fscal,dz13);
1779 /* Update vectorial force */
1780 fix1 = _mm_add_pd(fix1,tx);
1781 fiy1 = _mm_add_pd(fiy1,ty);
1782 fiz1 = _mm_add_pd(fiz1,tz);
1784 fjx3 = _mm_add_pd(fjx3,tx);
1785 fjy3 = _mm_add_pd(fjy3,ty);
1786 fjz3 = _mm_add_pd(fjz3,tz);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 /* REACTION-FIELD ELECTROSTATICS */
1793 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1797 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1799 /* Calculate temporary vectorial force */
1800 tx = _mm_mul_pd(fscal,dx21);
1801 ty = _mm_mul_pd(fscal,dy21);
1802 tz = _mm_mul_pd(fscal,dz21);
1804 /* Update vectorial force */
1805 fix2 = _mm_add_pd(fix2,tx);
1806 fiy2 = _mm_add_pd(fiy2,ty);
1807 fiz2 = _mm_add_pd(fiz2,tz);
1809 fjx1 = _mm_add_pd(fjx1,tx);
1810 fjy1 = _mm_add_pd(fjy1,ty);
1811 fjz1 = _mm_add_pd(fjz1,tz);
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1817 /* REACTION-FIELD ELECTROSTATICS */
1818 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1822 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1824 /* Calculate temporary vectorial force */
1825 tx = _mm_mul_pd(fscal,dx22);
1826 ty = _mm_mul_pd(fscal,dy22);
1827 tz = _mm_mul_pd(fscal,dz22);
1829 /* Update vectorial force */
1830 fix2 = _mm_add_pd(fix2,tx);
1831 fiy2 = _mm_add_pd(fiy2,ty);
1832 fiz2 = _mm_add_pd(fiz2,tz);
1834 fjx2 = _mm_add_pd(fjx2,tx);
1835 fjy2 = _mm_add_pd(fjy2,ty);
1836 fjz2 = _mm_add_pd(fjz2,tz);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 /* REACTION-FIELD ELECTROSTATICS */
1843 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1847 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1849 /* Calculate temporary vectorial force */
1850 tx = _mm_mul_pd(fscal,dx23);
1851 ty = _mm_mul_pd(fscal,dy23);
1852 tz = _mm_mul_pd(fscal,dz23);
1854 /* Update vectorial force */
1855 fix2 = _mm_add_pd(fix2,tx);
1856 fiy2 = _mm_add_pd(fiy2,ty);
1857 fiz2 = _mm_add_pd(fiz2,tz);
1859 fjx3 = _mm_add_pd(fjx3,tx);
1860 fjy3 = _mm_add_pd(fjy3,ty);
1861 fjz3 = _mm_add_pd(fjz3,tz);
1863 /**************************
1864 * CALCULATE INTERACTIONS *
1865 **************************/
1867 /* REACTION-FIELD ELECTROSTATICS */
1868 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1872 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1874 /* Calculate temporary vectorial force */
1875 tx = _mm_mul_pd(fscal,dx31);
1876 ty = _mm_mul_pd(fscal,dy31);
1877 tz = _mm_mul_pd(fscal,dz31);
1879 /* Update vectorial force */
1880 fix3 = _mm_add_pd(fix3,tx);
1881 fiy3 = _mm_add_pd(fiy3,ty);
1882 fiz3 = _mm_add_pd(fiz3,tz);
1884 fjx1 = _mm_add_pd(fjx1,tx);
1885 fjy1 = _mm_add_pd(fjy1,ty);
1886 fjz1 = _mm_add_pd(fjz1,tz);
1888 /**************************
1889 * CALCULATE INTERACTIONS *
1890 **************************/
1892 /* REACTION-FIELD ELECTROSTATICS */
1893 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1897 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1899 /* Calculate temporary vectorial force */
1900 tx = _mm_mul_pd(fscal,dx32);
1901 ty = _mm_mul_pd(fscal,dy32);
1902 tz = _mm_mul_pd(fscal,dz32);
1904 /* Update vectorial force */
1905 fix3 = _mm_add_pd(fix3,tx);
1906 fiy3 = _mm_add_pd(fiy3,ty);
1907 fiz3 = _mm_add_pd(fiz3,tz);
1909 fjx2 = _mm_add_pd(fjx2,tx);
1910 fjy2 = _mm_add_pd(fjy2,ty);
1911 fjz2 = _mm_add_pd(fjz2,tz);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 /* REACTION-FIELD ELECTROSTATICS */
1918 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1922 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1924 /* Calculate temporary vectorial force */
1925 tx = _mm_mul_pd(fscal,dx33);
1926 ty = _mm_mul_pd(fscal,dy33);
1927 tz = _mm_mul_pd(fscal,dz33);
1929 /* Update vectorial force */
1930 fix3 = _mm_add_pd(fix3,tx);
1931 fiy3 = _mm_add_pd(fiy3,ty);
1932 fiz3 = _mm_add_pd(fiz3,tz);
1934 fjx3 = _mm_add_pd(fjx3,tx);
1935 fjy3 = _mm_add_pd(fjy3,ty);
1936 fjz3 = _mm_add_pd(fjz3,tz);
1938 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1940 /* Inner loop uses 294 flops */
1943 /* End of innermost loop */
1945 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1946 f+i_coord_offset,fshift+i_shift_offset);
1948 /* Increment number of inner iterations */
1949 inneriter += j_index_end - j_index_start;
1951 /* Outer loop uses 24 flops */
1954 /* Increment number of outer iterations */
1957 /* Update outer/inner flops */
1959 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);