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_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse4_1_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_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;
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 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
132 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
133 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 jq1 = _mm_set1_pd(charge[inr+1]);
137 jq2 = _mm_set1_pd(charge[inr+2]);
138 jq3 = _mm_set1_pd(charge[inr+3]);
139 vdwjidx0A = 2*vdwtype[inr+0];
140 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
141 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
142 qq11 = _mm_mul_pd(iq1,jq1);
143 qq12 = _mm_mul_pd(iq1,jq2);
144 qq13 = _mm_mul_pd(iq1,jq3);
145 qq21 = _mm_mul_pd(iq2,jq1);
146 qq22 = _mm_mul_pd(iq2,jq2);
147 qq23 = _mm_mul_pd(iq2,jq3);
148 qq31 = _mm_mul_pd(iq3,jq1);
149 qq32 = _mm_mul_pd(iq3,jq2);
150 qq33 = _mm_mul_pd(iq3,jq3);
152 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
153 rcutoff_scalar = fr->rcoulomb;
154 rcutoff = _mm_set1_pd(rcutoff_scalar);
155 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
157 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
158 rvdw = _mm_set1_pd(fr->rvdw);
160 /* Avoid stupid compiler warnings */
168 /* Start outer loop over neighborlists */
169 for(iidx=0; iidx<nri; iidx++)
171 /* Load shift vector for this list */
172 i_shift_offset = DIM*shiftidx[iidx];
174 /* Load limits for loop over neighbors */
175 j_index_start = jindex[iidx];
176 j_index_end = jindex[iidx+1];
178 /* Get outer coordinate index */
180 i_coord_offset = DIM*inr;
182 /* Load i particle coords and add shift vector */
183 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
184 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
186 fix0 = _mm_setzero_pd();
187 fiy0 = _mm_setzero_pd();
188 fiz0 = _mm_setzero_pd();
189 fix1 = _mm_setzero_pd();
190 fiy1 = _mm_setzero_pd();
191 fiz1 = _mm_setzero_pd();
192 fix2 = _mm_setzero_pd();
193 fiy2 = _mm_setzero_pd();
194 fiz2 = _mm_setzero_pd();
195 fix3 = _mm_setzero_pd();
196 fiy3 = _mm_setzero_pd();
197 fiz3 = _mm_setzero_pd();
199 /* Reset potential sums */
200 velecsum = _mm_setzero_pd();
201 vvdwsum = _mm_setzero_pd();
203 /* Start inner kernel loop */
204 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
207 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
213 /* load j atom coordinates */
214 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
215 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
216 &jy2,&jz2,&jx3,&jy3,&jz3);
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_pd(ix0,jx0);
220 dy00 = _mm_sub_pd(iy0,jy0);
221 dz00 = _mm_sub_pd(iz0,jz0);
222 dx11 = _mm_sub_pd(ix1,jx1);
223 dy11 = _mm_sub_pd(iy1,jy1);
224 dz11 = _mm_sub_pd(iz1,jz1);
225 dx12 = _mm_sub_pd(ix1,jx2);
226 dy12 = _mm_sub_pd(iy1,jy2);
227 dz12 = _mm_sub_pd(iz1,jz2);
228 dx13 = _mm_sub_pd(ix1,jx3);
229 dy13 = _mm_sub_pd(iy1,jy3);
230 dz13 = _mm_sub_pd(iz1,jz3);
231 dx21 = _mm_sub_pd(ix2,jx1);
232 dy21 = _mm_sub_pd(iy2,jy1);
233 dz21 = _mm_sub_pd(iz2,jz1);
234 dx22 = _mm_sub_pd(ix2,jx2);
235 dy22 = _mm_sub_pd(iy2,jy2);
236 dz22 = _mm_sub_pd(iz2,jz2);
237 dx23 = _mm_sub_pd(ix2,jx3);
238 dy23 = _mm_sub_pd(iy2,jy3);
239 dz23 = _mm_sub_pd(iz2,jz3);
240 dx31 = _mm_sub_pd(ix3,jx1);
241 dy31 = _mm_sub_pd(iy3,jy1);
242 dz31 = _mm_sub_pd(iz3,jz1);
243 dx32 = _mm_sub_pd(ix3,jx2);
244 dy32 = _mm_sub_pd(iy3,jy2);
245 dz32 = _mm_sub_pd(iz3,jz2);
246 dx33 = _mm_sub_pd(ix3,jx3);
247 dy33 = _mm_sub_pd(iy3,jy3);
248 dz33 = _mm_sub_pd(iz3,jz3);
250 /* Calculate squared distance and things based on it */
251 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
252 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
254 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
255 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
257 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
258 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
259 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
260 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
262 rinv11 = gmx_mm_invsqrt_pd(rsq11);
263 rinv12 = gmx_mm_invsqrt_pd(rsq12);
264 rinv13 = gmx_mm_invsqrt_pd(rsq13);
265 rinv21 = gmx_mm_invsqrt_pd(rsq21);
266 rinv22 = gmx_mm_invsqrt_pd(rsq22);
267 rinv23 = gmx_mm_invsqrt_pd(rsq23);
268 rinv31 = gmx_mm_invsqrt_pd(rsq31);
269 rinv32 = gmx_mm_invsqrt_pd(rsq32);
270 rinv33 = gmx_mm_invsqrt_pd(rsq33);
272 rinvsq00 = gmx_mm_inv_pd(rsq00);
273 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
274 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
275 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
276 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
277 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
278 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
279 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
280 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
281 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
283 fjx0 = _mm_setzero_pd();
284 fjy0 = _mm_setzero_pd();
285 fjz0 = _mm_setzero_pd();
286 fjx1 = _mm_setzero_pd();
287 fjy1 = _mm_setzero_pd();
288 fjz1 = _mm_setzero_pd();
289 fjx2 = _mm_setzero_pd();
290 fjy2 = _mm_setzero_pd();
291 fjz2 = _mm_setzero_pd();
292 fjx3 = _mm_setzero_pd();
293 fjy3 = _mm_setzero_pd();
294 fjz3 = _mm_setzero_pd();
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 if (gmx_mm_any_lt(rsq00,rcutoff2))
303 /* LENNARD-JONES DISPERSION/REPULSION */
305 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
306 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
307 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
308 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
309 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
310 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
312 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 vvdw = _mm_and_pd(vvdw,cutoff_mask);
316 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
320 fscal = _mm_and_pd(fscal,cutoff_mask);
322 /* Calculate temporary vectorial force */
323 tx = _mm_mul_pd(fscal,dx00);
324 ty = _mm_mul_pd(fscal,dy00);
325 tz = _mm_mul_pd(fscal,dz00);
327 /* Update vectorial force */
328 fix0 = _mm_add_pd(fix0,tx);
329 fiy0 = _mm_add_pd(fiy0,ty);
330 fiz0 = _mm_add_pd(fiz0,tz);
332 fjx0 = _mm_add_pd(fjx0,tx);
333 fjy0 = _mm_add_pd(fjy0,ty);
334 fjz0 = _mm_add_pd(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 if (gmx_mm_any_lt(rsq11,rcutoff2))
345 r11 = _mm_mul_pd(rsq11,rinv11);
347 /* EWALD ELECTROSTATICS */
349 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
350 ewrt = _mm_mul_pd(r11,ewtabscale);
351 ewitab = _mm_cvttpd_epi32(ewrt);
352 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
353 ewitab = _mm_slli_epi32(ewitab,2);
354 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
355 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
356 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
357 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
358 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
359 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
360 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
361 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
362 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
363 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
365 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_pd(velec,cutoff_mask);
369 velecsum = _mm_add_pd(velecsum,velec);
373 fscal = _mm_and_pd(fscal,cutoff_mask);
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_pd(fscal,dx11);
377 ty = _mm_mul_pd(fscal,dy11);
378 tz = _mm_mul_pd(fscal,dz11);
380 /* Update vectorial force */
381 fix1 = _mm_add_pd(fix1,tx);
382 fiy1 = _mm_add_pd(fiy1,ty);
383 fiz1 = _mm_add_pd(fiz1,tz);
385 fjx1 = _mm_add_pd(fjx1,tx);
386 fjy1 = _mm_add_pd(fjy1,ty);
387 fjz1 = _mm_add_pd(fjz1,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 if (gmx_mm_any_lt(rsq12,rcutoff2))
398 r12 = _mm_mul_pd(rsq12,rinv12);
400 /* EWALD ELECTROSTATICS */
402 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
403 ewrt = _mm_mul_pd(r12,ewtabscale);
404 ewitab = _mm_cvttpd_epi32(ewrt);
405 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
406 ewitab = _mm_slli_epi32(ewitab,2);
407 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
408 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
409 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
410 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
411 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
412 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
413 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
414 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
415 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
416 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
418 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _mm_and_pd(velec,cutoff_mask);
422 velecsum = _mm_add_pd(velecsum,velec);
426 fscal = _mm_and_pd(fscal,cutoff_mask);
428 /* Calculate temporary vectorial force */
429 tx = _mm_mul_pd(fscal,dx12);
430 ty = _mm_mul_pd(fscal,dy12);
431 tz = _mm_mul_pd(fscal,dz12);
433 /* Update vectorial force */
434 fix1 = _mm_add_pd(fix1,tx);
435 fiy1 = _mm_add_pd(fiy1,ty);
436 fiz1 = _mm_add_pd(fiz1,tz);
438 fjx2 = _mm_add_pd(fjx2,tx);
439 fjy2 = _mm_add_pd(fjy2,ty);
440 fjz2 = _mm_add_pd(fjz2,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 if (gmx_mm_any_lt(rsq13,rcutoff2))
451 r13 = _mm_mul_pd(rsq13,rinv13);
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm_mul_pd(r13,ewtabscale);
457 ewitab = _mm_cvttpd_epi32(ewrt);
458 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
462 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
463 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
464 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
465 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
466 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
467 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
468 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
469 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
471 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm_and_pd(velec,cutoff_mask);
475 velecsum = _mm_add_pd(velecsum,velec);
479 fscal = _mm_and_pd(fscal,cutoff_mask);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_pd(fscal,dx13);
483 ty = _mm_mul_pd(fscal,dy13);
484 tz = _mm_mul_pd(fscal,dz13);
486 /* Update vectorial force */
487 fix1 = _mm_add_pd(fix1,tx);
488 fiy1 = _mm_add_pd(fiy1,ty);
489 fiz1 = _mm_add_pd(fiz1,tz);
491 fjx3 = _mm_add_pd(fjx3,tx);
492 fjy3 = _mm_add_pd(fjy3,ty);
493 fjz3 = _mm_add_pd(fjz3,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 if (gmx_mm_any_lt(rsq21,rcutoff2))
504 r21 = _mm_mul_pd(rsq21,rinv21);
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_pd(r21,ewtabscale);
510 ewitab = _mm_cvttpd_epi32(ewrt);
511 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
512 ewitab = _mm_slli_epi32(ewitab,2);
513 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
514 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
515 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
516 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
517 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
518 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
519 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
520 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
521 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
522 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
524 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velec = _mm_and_pd(velec,cutoff_mask);
528 velecsum = _mm_add_pd(velecsum,velec);
532 fscal = _mm_and_pd(fscal,cutoff_mask);
534 /* Calculate temporary vectorial force */
535 tx = _mm_mul_pd(fscal,dx21);
536 ty = _mm_mul_pd(fscal,dy21);
537 tz = _mm_mul_pd(fscal,dz21);
539 /* Update vectorial force */
540 fix2 = _mm_add_pd(fix2,tx);
541 fiy2 = _mm_add_pd(fiy2,ty);
542 fiz2 = _mm_add_pd(fiz2,tz);
544 fjx1 = _mm_add_pd(fjx1,tx);
545 fjy1 = _mm_add_pd(fjy1,ty);
546 fjz1 = _mm_add_pd(fjz1,tz);
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 if (gmx_mm_any_lt(rsq22,rcutoff2))
557 r22 = _mm_mul_pd(rsq22,rinv22);
559 /* EWALD ELECTROSTATICS */
561 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
562 ewrt = _mm_mul_pd(r22,ewtabscale);
563 ewitab = _mm_cvttpd_epi32(ewrt);
564 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
565 ewitab = _mm_slli_epi32(ewitab,2);
566 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
567 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
568 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
569 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
570 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
571 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
572 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
573 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
574 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
575 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
577 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm_and_pd(velec,cutoff_mask);
581 velecsum = _mm_add_pd(velecsum,velec);
585 fscal = _mm_and_pd(fscal,cutoff_mask);
587 /* Calculate temporary vectorial force */
588 tx = _mm_mul_pd(fscal,dx22);
589 ty = _mm_mul_pd(fscal,dy22);
590 tz = _mm_mul_pd(fscal,dz22);
592 /* Update vectorial force */
593 fix2 = _mm_add_pd(fix2,tx);
594 fiy2 = _mm_add_pd(fiy2,ty);
595 fiz2 = _mm_add_pd(fiz2,tz);
597 fjx2 = _mm_add_pd(fjx2,tx);
598 fjy2 = _mm_add_pd(fjy2,ty);
599 fjz2 = _mm_add_pd(fjz2,tz);
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 if (gmx_mm_any_lt(rsq23,rcutoff2))
610 r23 = _mm_mul_pd(rsq23,rinv23);
612 /* EWALD ELECTROSTATICS */
614 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
615 ewrt = _mm_mul_pd(r23,ewtabscale);
616 ewitab = _mm_cvttpd_epi32(ewrt);
617 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
618 ewitab = _mm_slli_epi32(ewitab,2);
619 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
620 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
621 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
622 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
623 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
624 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
625 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
626 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
627 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
628 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
630 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _mm_and_pd(velec,cutoff_mask);
634 velecsum = _mm_add_pd(velecsum,velec);
638 fscal = _mm_and_pd(fscal,cutoff_mask);
640 /* Calculate temporary vectorial force */
641 tx = _mm_mul_pd(fscal,dx23);
642 ty = _mm_mul_pd(fscal,dy23);
643 tz = _mm_mul_pd(fscal,dz23);
645 /* Update vectorial force */
646 fix2 = _mm_add_pd(fix2,tx);
647 fiy2 = _mm_add_pd(fiy2,ty);
648 fiz2 = _mm_add_pd(fiz2,tz);
650 fjx3 = _mm_add_pd(fjx3,tx);
651 fjy3 = _mm_add_pd(fjy3,ty);
652 fjz3 = _mm_add_pd(fjz3,tz);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 if (gmx_mm_any_lt(rsq31,rcutoff2))
663 r31 = _mm_mul_pd(rsq31,rinv31);
665 /* EWALD ELECTROSTATICS */
667 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
668 ewrt = _mm_mul_pd(r31,ewtabscale);
669 ewitab = _mm_cvttpd_epi32(ewrt);
670 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
671 ewitab = _mm_slli_epi32(ewitab,2);
672 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
673 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
674 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
675 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
676 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
677 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
678 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
679 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
680 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
681 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
683 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _mm_and_pd(velec,cutoff_mask);
687 velecsum = _mm_add_pd(velecsum,velec);
691 fscal = _mm_and_pd(fscal,cutoff_mask);
693 /* Calculate temporary vectorial force */
694 tx = _mm_mul_pd(fscal,dx31);
695 ty = _mm_mul_pd(fscal,dy31);
696 tz = _mm_mul_pd(fscal,dz31);
698 /* Update vectorial force */
699 fix3 = _mm_add_pd(fix3,tx);
700 fiy3 = _mm_add_pd(fiy3,ty);
701 fiz3 = _mm_add_pd(fiz3,tz);
703 fjx1 = _mm_add_pd(fjx1,tx);
704 fjy1 = _mm_add_pd(fjy1,ty);
705 fjz1 = _mm_add_pd(fjz1,tz);
709 /**************************
710 * CALCULATE INTERACTIONS *
711 **************************/
713 if (gmx_mm_any_lt(rsq32,rcutoff2))
716 r32 = _mm_mul_pd(rsq32,rinv32);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_pd(r32,ewtabscale);
722 ewitab = _mm_cvttpd_epi32(ewrt);
723 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
724 ewitab = _mm_slli_epi32(ewitab,2);
725 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
726 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
727 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
728 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
729 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
730 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
731 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
732 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
733 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
734 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
736 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _mm_and_pd(velec,cutoff_mask);
740 velecsum = _mm_add_pd(velecsum,velec);
744 fscal = _mm_and_pd(fscal,cutoff_mask);
746 /* Calculate temporary vectorial force */
747 tx = _mm_mul_pd(fscal,dx32);
748 ty = _mm_mul_pd(fscal,dy32);
749 tz = _mm_mul_pd(fscal,dz32);
751 /* Update vectorial force */
752 fix3 = _mm_add_pd(fix3,tx);
753 fiy3 = _mm_add_pd(fiy3,ty);
754 fiz3 = _mm_add_pd(fiz3,tz);
756 fjx2 = _mm_add_pd(fjx2,tx);
757 fjy2 = _mm_add_pd(fjy2,ty);
758 fjz2 = _mm_add_pd(fjz2,tz);
762 /**************************
763 * CALCULATE INTERACTIONS *
764 **************************/
766 if (gmx_mm_any_lt(rsq33,rcutoff2))
769 r33 = _mm_mul_pd(rsq33,rinv33);
771 /* EWALD ELECTROSTATICS */
773 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
774 ewrt = _mm_mul_pd(r33,ewtabscale);
775 ewitab = _mm_cvttpd_epi32(ewrt);
776 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
777 ewitab = _mm_slli_epi32(ewitab,2);
778 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
779 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
780 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
781 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
782 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
783 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
784 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
785 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
786 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
787 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
789 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
791 /* Update potential sum for this i atom from the interaction with this j atom. */
792 velec = _mm_and_pd(velec,cutoff_mask);
793 velecsum = _mm_add_pd(velecsum,velec);
797 fscal = _mm_and_pd(fscal,cutoff_mask);
799 /* Calculate temporary vectorial force */
800 tx = _mm_mul_pd(fscal,dx33);
801 ty = _mm_mul_pd(fscal,dy33);
802 tz = _mm_mul_pd(fscal,dz33);
804 /* Update vectorial force */
805 fix3 = _mm_add_pd(fix3,tx);
806 fiy3 = _mm_add_pd(fiy3,ty);
807 fiz3 = _mm_add_pd(fiz3,tz);
809 fjx3 = _mm_add_pd(fjx3,tx);
810 fjy3 = _mm_add_pd(fjy3,ty);
811 fjz3 = _mm_add_pd(fjz3,tz);
815 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);
817 /* Inner loop uses 458 flops */
824 j_coord_offsetA = DIM*jnrA;
826 /* load j atom coordinates */
827 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
828 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
829 &jy2,&jz2,&jx3,&jy3,&jz3);
831 /* Calculate displacement vector */
832 dx00 = _mm_sub_pd(ix0,jx0);
833 dy00 = _mm_sub_pd(iy0,jy0);
834 dz00 = _mm_sub_pd(iz0,jz0);
835 dx11 = _mm_sub_pd(ix1,jx1);
836 dy11 = _mm_sub_pd(iy1,jy1);
837 dz11 = _mm_sub_pd(iz1,jz1);
838 dx12 = _mm_sub_pd(ix1,jx2);
839 dy12 = _mm_sub_pd(iy1,jy2);
840 dz12 = _mm_sub_pd(iz1,jz2);
841 dx13 = _mm_sub_pd(ix1,jx3);
842 dy13 = _mm_sub_pd(iy1,jy3);
843 dz13 = _mm_sub_pd(iz1,jz3);
844 dx21 = _mm_sub_pd(ix2,jx1);
845 dy21 = _mm_sub_pd(iy2,jy1);
846 dz21 = _mm_sub_pd(iz2,jz1);
847 dx22 = _mm_sub_pd(ix2,jx2);
848 dy22 = _mm_sub_pd(iy2,jy2);
849 dz22 = _mm_sub_pd(iz2,jz2);
850 dx23 = _mm_sub_pd(ix2,jx3);
851 dy23 = _mm_sub_pd(iy2,jy3);
852 dz23 = _mm_sub_pd(iz2,jz3);
853 dx31 = _mm_sub_pd(ix3,jx1);
854 dy31 = _mm_sub_pd(iy3,jy1);
855 dz31 = _mm_sub_pd(iz3,jz1);
856 dx32 = _mm_sub_pd(ix3,jx2);
857 dy32 = _mm_sub_pd(iy3,jy2);
858 dz32 = _mm_sub_pd(iz3,jz2);
859 dx33 = _mm_sub_pd(ix3,jx3);
860 dy33 = _mm_sub_pd(iy3,jy3);
861 dz33 = _mm_sub_pd(iz3,jz3);
863 /* Calculate squared distance and things based on it */
864 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
865 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
866 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
867 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
868 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
869 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
870 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
871 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
872 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
873 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
875 rinv11 = gmx_mm_invsqrt_pd(rsq11);
876 rinv12 = gmx_mm_invsqrt_pd(rsq12);
877 rinv13 = gmx_mm_invsqrt_pd(rsq13);
878 rinv21 = gmx_mm_invsqrt_pd(rsq21);
879 rinv22 = gmx_mm_invsqrt_pd(rsq22);
880 rinv23 = gmx_mm_invsqrt_pd(rsq23);
881 rinv31 = gmx_mm_invsqrt_pd(rsq31);
882 rinv32 = gmx_mm_invsqrt_pd(rsq32);
883 rinv33 = gmx_mm_invsqrt_pd(rsq33);
885 rinvsq00 = gmx_mm_inv_pd(rsq00);
886 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
887 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
888 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
889 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
890 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
891 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
892 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
893 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
894 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
896 fjx0 = _mm_setzero_pd();
897 fjy0 = _mm_setzero_pd();
898 fjz0 = _mm_setzero_pd();
899 fjx1 = _mm_setzero_pd();
900 fjy1 = _mm_setzero_pd();
901 fjz1 = _mm_setzero_pd();
902 fjx2 = _mm_setzero_pd();
903 fjy2 = _mm_setzero_pd();
904 fjz2 = _mm_setzero_pd();
905 fjx3 = _mm_setzero_pd();
906 fjy3 = _mm_setzero_pd();
907 fjz3 = _mm_setzero_pd();
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 if (gmx_mm_any_lt(rsq00,rcutoff2))
916 /* LENNARD-JONES DISPERSION/REPULSION */
918 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
919 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
920 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
921 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
922 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
923 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
925 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
927 /* Update potential sum for this i atom from the interaction with this j atom. */
928 vvdw = _mm_and_pd(vvdw,cutoff_mask);
929 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
930 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
934 fscal = _mm_and_pd(fscal,cutoff_mask);
936 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
938 /* Calculate temporary vectorial force */
939 tx = _mm_mul_pd(fscal,dx00);
940 ty = _mm_mul_pd(fscal,dy00);
941 tz = _mm_mul_pd(fscal,dz00);
943 /* Update vectorial force */
944 fix0 = _mm_add_pd(fix0,tx);
945 fiy0 = _mm_add_pd(fiy0,ty);
946 fiz0 = _mm_add_pd(fiz0,tz);
948 fjx0 = _mm_add_pd(fjx0,tx);
949 fjy0 = _mm_add_pd(fjy0,ty);
950 fjz0 = _mm_add_pd(fjz0,tz);
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 if (gmx_mm_any_lt(rsq11,rcutoff2))
961 r11 = _mm_mul_pd(rsq11,rinv11);
963 /* EWALD ELECTROSTATICS */
965 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
966 ewrt = _mm_mul_pd(r11,ewtabscale);
967 ewitab = _mm_cvttpd_epi32(ewrt);
968 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
969 ewitab = _mm_slli_epi32(ewitab,2);
970 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
971 ewtabD = _mm_setzero_pd();
972 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
973 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
974 ewtabFn = _mm_setzero_pd();
975 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
976 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
977 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
978 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
979 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
981 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_and_pd(velec,cutoff_mask);
985 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
986 velecsum = _mm_add_pd(velecsum,velec);
990 fscal = _mm_and_pd(fscal,cutoff_mask);
992 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
994 /* Calculate temporary vectorial force */
995 tx = _mm_mul_pd(fscal,dx11);
996 ty = _mm_mul_pd(fscal,dy11);
997 tz = _mm_mul_pd(fscal,dz11);
999 /* Update vectorial force */
1000 fix1 = _mm_add_pd(fix1,tx);
1001 fiy1 = _mm_add_pd(fiy1,ty);
1002 fiz1 = _mm_add_pd(fiz1,tz);
1004 fjx1 = _mm_add_pd(fjx1,tx);
1005 fjy1 = _mm_add_pd(fjy1,ty);
1006 fjz1 = _mm_add_pd(fjz1,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 if (gmx_mm_any_lt(rsq12,rcutoff2))
1017 r12 = _mm_mul_pd(rsq12,rinv12);
1019 /* EWALD ELECTROSTATICS */
1021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022 ewrt = _mm_mul_pd(r12,ewtabscale);
1023 ewitab = _mm_cvttpd_epi32(ewrt);
1024 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1025 ewitab = _mm_slli_epi32(ewitab,2);
1026 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1027 ewtabD = _mm_setzero_pd();
1028 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1029 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1030 ewtabFn = _mm_setzero_pd();
1031 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1032 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1033 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1034 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1035 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1037 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1039 /* Update potential sum for this i atom from the interaction with this j atom. */
1040 velec = _mm_and_pd(velec,cutoff_mask);
1041 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1042 velecsum = _mm_add_pd(velecsum,velec);
1046 fscal = _mm_and_pd(fscal,cutoff_mask);
1048 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1050 /* Calculate temporary vectorial force */
1051 tx = _mm_mul_pd(fscal,dx12);
1052 ty = _mm_mul_pd(fscal,dy12);
1053 tz = _mm_mul_pd(fscal,dz12);
1055 /* Update vectorial force */
1056 fix1 = _mm_add_pd(fix1,tx);
1057 fiy1 = _mm_add_pd(fiy1,ty);
1058 fiz1 = _mm_add_pd(fiz1,tz);
1060 fjx2 = _mm_add_pd(fjx2,tx);
1061 fjy2 = _mm_add_pd(fjy2,ty);
1062 fjz2 = _mm_add_pd(fjz2,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 if (gmx_mm_any_lt(rsq13,rcutoff2))
1073 r13 = _mm_mul_pd(rsq13,rinv13);
1075 /* EWALD ELECTROSTATICS */
1077 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1078 ewrt = _mm_mul_pd(r13,ewtabscale);
1079 ewitab = _mm_cvttpd_epi32(ewrt);
1080 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1081 ewitab = _mm_slli_epi32(ewitab,2);
1082 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1083 ewtabD = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1085 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1086 ewtabFn = _mm_setzero_pd();
1087 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1088 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1089 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1090 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
1091 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1093 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_and_pd(velec,cutoff_mask);
1097 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1098 velecsum = _mm_add_pd(velecsum,velec);
1102 fscal = _mm_and_pd(fscal,cutoff_mask);
1104 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1106 /* Calculate temporary vectorial force */
1107 tx = _mm_mul_pd(fscal,dx13);
1108 ty = _mm_mul_pd(fscal,dy13);
1109 tz = _mm_mul_pd(fscal,dz13);
1111 /* Update vectorial force */
1112 fix1 = _mm_add_pd(fix1,tx);
1113 fiy1 = _mm_add_pd(fiy1,ty);
1114 fiz1 = _mm_add_pd(fiz1,tz);
1116 fjx3 = _mm_add_pd(fjx3,tx);
1117 fjy3 = _mm_add_pd(fjy3,ty);
1118 fjz3 = _mm_add_pd(fjz3,tz);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 if (gmx_mm_any_lt(rsq21,rcutoff2))
1129 r21 = _mm_mul_pd(rsq21,rinv21);
1131 /* EWALD ELECTROSTATICS */
1133 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1134 ewrt = _mm_mul_pd(r21,ewtabscale);
1135 ewitab = _mm_cvttpd_epi32(ewrt);
1136 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1137 ewitab = _mm_slli_epi32(ewitab,2);
1138 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1139 ewtabD = _mm_setzero_pd();
1140 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1141 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1142 ewtabFn = _mm_setzero_pd();
1143 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1144 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1145 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1146 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1147 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1149 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1151 /* Update potential sum for this i atom from the interaction with this j atom. */
1152 velec = _mm_and_pd(velec,cutoff_mask);
1153 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1154 velecsum = _mm_add_pd(velecsum,velec);
1158 fscal = _mm_and_pd(fscal,cutoff_mask);
1160 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_pd(fscal,dx21);
1164 ty = _mm_mul_pd(fscal,dy21);
1165 tz = _mm_mul_pd(fscal,dz21);
1167 /* Update vectorial force */
1168 fix2 = _mm_add_pd(fix2,tx);
1169 fiy2 = _mm_add_pd(fiy2,ty);
1170 fiz2 = _mm_add_pd(fiz2,tz);
1172 fjx1 = _mm_add_pd(fjx1,tx);
1173 fjy1 = _mm_add_pd(fjy1,ty);
1174 fjz1 = _mm_add_pd(fjz1,tz);
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1182 if (gmx_mm_any_lt(rsq22,rcutoff2))
1185 r22 = _mm_mul_pd(rsq22,rinv22);
1187 /* EWALD ELECTROSTATICS */
1189 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1190 ewrt = _mm_mul_pd(r22,ewtabscale);
1191 ewitab = _mm_cvttpd_epi32(ewrt);
1192 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1193 ewitab = _mm_slli_epi32(ewitab,2);
1194 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1195 ewtabD = _mm_setzero_pd();
1196 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1197 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1198 ewtabFn = _mm_setzero_pd();
1199 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1200 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1201 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1202 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1203 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1205 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1207 /* Update potential sum for this i atom from the interaction with this j atom. */
1208 velec = _mm_and_pd(velec,cutoff_mask);
1209 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1210 velecsum = _mm_add_pd(velecsum,velec);
1214 fscal = _mm_and_pd(fscal,cutoff_mask);
1216 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1218 /* Calculate temporary vectorial force */
1219 tx = _mm_mul_pd(fscal,dx22);
1220 ty = _mm_mul_pd(fscal,dy22);
1221 tz = _mm_mul_pd(fscal,dz22);
1223 /* Update vectorial force */
1224 fix2 = _mm_add_pd(fix2,tx);
1225 fiy2 = _mm_add_pd(fiy2,ty);
1226 fiz2 = _mm_add_pd(fiz2,tz);
1228 fjx2 = _mm_add_pd(fjx2,tx);
1229 fjy2 = _mm_add_pd(fjy2,ty);
1230 fjz2 = _mm_add_pd(fjz2,tz);
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 if (gmx_mm_any_lt(rsq23,rcutoff2))
1241 r23 = _mm_mul_pd(rsq23,rinv23);
1243 /* EWALD ELECTROSTATICS */
1245 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1246 ewrt = _mm_mul_pd(r23,ewtabscale);
1247 ewitab = _mm_cvttpd_epi32(ewrt);
1248 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1249 ewitab = _mm_slli_epi32(ewitab,2);
1250 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1251 ewtabD = _mm_setzero_pd();
1252 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1253 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1254 ewtabFn = _mm_setzero_pd();
1255 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1256 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1257 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1258 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1259 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1261 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1263 /* Update potential sum for this i atom from the interaction with this j atom. */
1264 velec = _mm_and_pd(velec,cutoff_mask);
1265 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1266 velecsum = _mm_add_pd(velecsum,velec);
1270 fscal = _mm_and_pd(fscal,cutoff_mask);
1272 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1274 /* Calculate temporary vectorial force */
1275 tx = _mm_mul_pd(fscal,dx23);
1276 ty = _mm_mul_pd(fscal,dy23);
1277 tz = _mm_mul_pd(fscal,dz23);
1279 /* Update vectorial force */
1280 fix2 = _mm_add_pd(fix2,tx);
1281 fiy2 = _mm_add_pd(fiy2,ty);
1282 fiz2 = _mm_add_pd(fiz2,tz);
1284 fjx3 = _mm_add_pd(fjx3,tx);
1285 fjy3 = _mm_add_pd(fjy3,ty);
1286 fjz3 = _mm_add_pd(fjz3,tz);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 if (gmx_mm_any_lt(rsq31,rcutoff2))
1297 r31 = _mm_mul_pd(rsq31,rinv31);
1299 /* EWALD ELECTROSTATICS */
1301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1302 ewrt = _mm_mul_pd(r31,ewtabscale);
1303 ewitab = _mm_cvttpd_epi32(ewrt);
1304 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1305 ewitab = _mm_slli_epi32(ewitab,2);
1306 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1307 ewtabD = _mm_setzero_pd();
1308 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1309 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1310 ewtabFn = _mm_setzero_pd();
1311 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1312 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1313 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1314 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1315 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1317 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1319 /* Update potential sum for this i atom from the interaction with this j atom. */
1320 velec = _mm_and_pd(velec,cutoff_mask);
1321 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1322 velecsum = _mm_add_pd(velecsum,velec);
1326 fscal = _mm_and_pd(fscal,cutoff_mask);
1328 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1330 /* Calculate temporary vectorial force */
1331 tx = _mm_mul_pd(fscal,dx31);
1332 ty = _mm_mul_pd(fscal,dy31);
1333 tz = _mm_mul_pd(fscal,dz31);
1335 /* Update vectorial force */
1336 fix3 = _mm_add_pd(fix3,tx);
1337 fiy3 = _mm_add_pd(fiy3,ty);
1338 fiz3 = _mm_add_pd(fiz3,tz);
1340 fjx1 = _mm_add_pd(fjx1,tx);
1341 fjy1 = _mm_add_pd(fjy1,ty);
1342 fjz1 = _mm_add_pd(fjz1,tz);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 if (gmx_mm_any_lt(rsq32,rcutoff2))
1353 r32 = _mm_mul_pd(rsq32,rinv32);
1355 /* EWALD ELECTROSTATICS */
1357 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1358 ewrt = _mm_mul_pd(r32,ewtabscale);
1359 ewitab = _mm_cvttpd_epi32(ewrt);
1360 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1361 ewitab = _mm_slli_epi32(ewitab,2);
1362 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1363 ewtabD = _mm_setzero_pd();
1364 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1365 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1366 ewtabFn = _mm_setzero_pd();
1367 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1368 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1369 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1370 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1371 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1373 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1375 /* Update potential sum for this i atom from the interaction with this j atom. */
1376 velec = _mm_and_pd(velec,cutoff_mask);
1377 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1378 velecsum = _mm_add_pd(velecsum,velec);
1382 fscal = _mm_and_pd(fscal,cutoff_mask);
1384 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1386 /* Calculate temporary vectorial force */
1387 tx = _mm_mul_pd(fscal,dx32);
1388 ty = _mm_mul_pd(fscal,dy32);
1389 tz = _mm_mul_pd(fscal,dz32);
1391 /* Update vectorial force */
1392 fix3 = _mm_add_pd(fix3,tx);
1393 fiy3 = _mm_add_pd(fiy3,ty);
1394 fiz3 = _mm_add_pd(fiz3,tz);
1396 fjx2 = _mm_add_pd(fjx2,tx);
1397 fjy2 = _mm_add_pd(fjy2,ty);
1398 fjz2 = _mm_add_pd(fjz2,tz);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 if (gmx_mm_any_lt(rsq33,rcutoff2))
1409 r33 = _mm_mul_pd(rsq33,rinv33);
1411 /* EWALD ELECTROSTATICS */
1413 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1414 ewrt = _mm_mul_pd(r33,ewtabscale);
1415 ewitab = _mm_cvttpd_epi32(ewrt);
1416 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1417 ewitab = _mm_slli_epi32(ewitab,2);
1418 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1419 ewtabD = _mm_setzero_pd();
1420 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1421 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1422 ewtabFn = _mm_setzero_pd();
1423 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1424 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1425 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1426 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1427 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1429 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1431 /* Update potential sum for this i atom from the interaction with this j atom. */
1432 velec = _mm_and_pd(velec,cutoff_mask);
1433 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1434 velecsum = _mm_add_pd(velecsum,velec);
1438 fscal = _mm_and_pd(fscal,cutoff_mask);
1440 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1442 /* Calculate temporary vectorial force */
1443 tx = _mm_mul_pd(fscal,dx33);
1444 ty = _mm_mul_pd(fscal,dy33);
1445 tz = _mm_mul_pd(fscal,dz33);
1447 /* Update vectorial force */
1448 fix3 = _mm_add_pd(fix3,tx);
1449 fiy3 = _mm_add_pd(fiy3,ty);
1450 fiz3 = _mm_add_pd(fiz3,tz);
1452 fjx3 = _mm_add_pd(fjx3,tx);
1453 fjy3 = _mm_add_pd(fjy3,ty);
1454 fjz3 = _mm_add_pd(fjz3,tz);
1458 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1460 /* Inner loop uses 458 flops */
1463 /* End of innermost loop */
1465 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1466 f+i_coord_offset,fshift+i_shift_offset);
1469 /* Update potential energies */
1470 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1471 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1473 /* Increment number of inner iterations */
1474 inneriter += j_index_end - j_index_start;
1476 /* Outer loop uses 26 flops */
1479 /* Increment number of outer iterations */
1482 /* Update outer/inner flops */
1484 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1487 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1488 * Electrostatics interaction: Ewald
1489 * VdW interaction: LennardJones
1490 * Geometry: Water4-Water4
1491 * Calculate force/pot: Force
1494 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse4_1_double
1495 (t_nblist * gmx_restrict nlist,
1496 rvec * gmx_restrict xx,
1497 rvec * gmx_restrict ff,
1498 t_forcerec * gmx_restrict fr,
1499 t_mdatoms * gmx_restrict mdatoms,
1500 nb_kernel_data_t * gmx_restrict kernel_data,
1501 t_nrnb * gmx_restrict nrnb)
1503 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1504 * just 0 for non-waters.
1505 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1506 * jnr indices corresponding to data put in the four positions in the SIMD register.
1508 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1509 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1511 int j_coord_offsetA,j_coord_offsetB;
1512 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1513 real rcutoff_scalar;
1514 real *shiftvec,*fshift,*x,*f;
1515 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1517 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1519 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1521 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1523 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1524 int vdwjidx0A,vdwjidx0B;
1525 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1526 int vdwjidx1A,vdwjidx1B;
1527 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1528 int vdwjidx2A,vdwjidx2B;
1529 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1530 int vdwjidx3A,vdwjidx3B;
1531 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1532 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1533 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1534 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1535 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1536 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1537 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1538 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1539 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1540 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1541 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1542 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1545 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1548 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1549 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1551 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1553 __m128d dummy_mask,cutoff_mask;
1554 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1555 __m128d one = _mm_set1_pd(1.0);
1556 __m128d two = _mm_set1_pd(2.0);
1562 jindex = nlist->jindex;
1564 shiftidx = nlist->shift;
1566 shiftvec = fr->shift_vec[0];
1567 fshift = fr->fshift[0];
1568 facel = _mm_set1_pd(fr->epsfac);
1569 charge = mdatoms->chargeA;
1570 nvdwtype = fr->ntype;
1571 vdwparam = fr->nbfp;
1572 vdwtype = mdatoms->typeA;
1574 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1575 ewtab = fr->ic->tabq_coul_F;
1576 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1577 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1579 /* Setup water-specific parameters */
1580 inr = nlist->iinr[0];
1581 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1582 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1583 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1584 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1586 jq1 = _mm_set1_pd(charge[inr+1]);
1587 jq2 = _mm_set1_pd(charge[inr+2]);
1588 jq3 = _mm_set1_pd(charge[inr+3]);
1589 vdwjidx0A = 2*vdwtype[inr+0];
1590 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1591 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1592 qq11 = _mm_mul_pd(iq1,jq1);
1593 qq12 = _mm_mul_pd(iq1,jq2);
1594 qq13 = _mm_mul_pd(iq1,jq3);
1595 qq21 = _mm_mul_pd(iq2,jq1);
1596 qq22 = _mm_mul_pd(iq2,jq2);
1597 qq23 = _mm_mul_pd(iq2,jq3);
1598 qq31 = _mm_mul_pd(iq3,jq1);
1599 qq32 = _mm_mul_pd(iq3,jq2);
1600 qq33 = _mm_mul_pd(iq3,jq3);
1602 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1603 rcutoff_scalar = fr->rcoulomb;
1604 rcutoff = _mm_set1_pd(rcutoff_scalar);
1605 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1607 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1608 rvdw = _mm_set1_pd(fr->rvdw);
1610 /* Avoid stupid compiler warnings */
1612 j_coord_offsetA = 0;
1613 j_coord_offsetB = 0;
1618 /* Start outer loop over neighborlists */
1619 for(iidx=0; iidx<nri; iidx++)
1621 /* Load shift vector for this list */
1622 i_shift_offset = DIM*shiftidx[iidx];
1624 /* Load limits for loop over neighbors */
1625 j_index_start = jindex[iidx];
1626 j_index_end = jindex[iidx+1];
1628 /* Get outer coordinate index */
1630 i_coord_offset = DIM*inr;
1632 /* Load i particle coords and add shift vector */
1633 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1634 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1636 fix0 = _mm_setzero_pd();
1637 fiy0 = _mm_setzero_pd();
1638 fiz0 = _mm_setzero_pd();
1639 fix1 = _mm_setzero_pd();
1640 fiy1 = _mm_setzero_pd();
1641 fiz1 = _mm_setzero_pd();
1642 fix2 = _mm_setzero_pd();
1643 fiy2 = _mm_setzero_pd();
1644 fiz2 = _mm_setzero_pd();
1645 fix3 = _mm_setzero_pd();
1646 fiy3 = _mm_setzero_pd();
1647 fiz3 = _mm_setzero_pd();
1649 /* Start inner kernel loop */
1650 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1653 /* Get j neighbor index, and coordinate index */
1655 jnrB = jjnr[jidx+1];
1656 j_coord_offsetA = DIM*jnrA;
1657 j_coord_offsetB = DIM*jnrB;
1659 /* load j atom coordinates */
1660 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1661 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1662 &jy2,&jz2,&jx3,&jy3,&jz3);
1664 /* Calculate displacement vector */
1665 dx00 = _mm_sub_pd(ix0,jx0);
1666 dy00 = _mm_sub_pd(iy0,jy0);
1667 dz00 = _mm_sub_pd(iz0,jz0);
1668 dx11 = _mm_sub_pd(ix1,jx1);
1669 dy11 = _mm_sub_pd(iy1,jy1);
1670 dz11 = _mm_sub_pd(iz1,jz1);
1671 dx12 = _mm_sub_pd(ix1,jx2);
1672 dy12 = _mm_sub_pd(iy1,jy2);
1673 dz12 = _mm_sub_pd(iz1,jz2);
1674 dx13 = _mm_sub_pd(ix1,jx3);
1675 dy13 = _mm_sub_pd(iy1,jy3);
1676 dz13 = _mm_sub_pd(iz1,jz3);
1677 dx21 = _mm_sub_pd(ix2,jx1);
1678 dy21 = _mm_sub_pd(iy2,jy1);
1679 dz21 = _mm_sub_pd(iz2,jz1);
1680 dx22 = _mm_sub_pd(ix2,jx2);
1681 dy22 = _mm_sub_pd(iy2,jy2);
1682 dz22 = _mm_sub_pd(iz2,jz2);
1683 dx23 = _mm_sub_pd(ix2,jx3);
1684 dy23 = _mm_sub_pd(iy2,jy3);
1685 dz23 = _mm_sub_pd(iz2,jz3);
1686 dx31 = _mm_sub_pd(ix3,jx1);
1687 dy31 = _mm_sub_pd(iy3,jy1);
1688 dz31 = _mm_sub_pd(iz3,jz1);
1689 dx32 = _mm_sub_pd(ix3,jx2);
1690 dy32 = _mm_sub_pd(iy3,jy2);
1691 dz32 = _mm_sub_pd(iz3,jz2);
1692 dx33 = _mm_sub_pd(ix3,jx3);
1693 dy33 = _mm_sub_pd(iy3,jy3);
1694 dz33 = _mm_sub_pd(iz3,jz3);
1696 /* Calculate squared distance and things based on it */
1697 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1698 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1699 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1700 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1701 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1702 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1703 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1704 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1705 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1706 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1708 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1709 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1710 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1711 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1712 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1713 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1714 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1715 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1716 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1718 rinvsq00 = gmx_mm_inv_pd(rsq00);
1719 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1720 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1721 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1722 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1723 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1724 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1725 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1726 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1727 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1729 fjx0 = _mm_setzero_pd();
1730 fjy0 = _mm_setzero_pd();
1731 fjz0 = _mm_setzero_pd();
1732 fjx1 = _mm_setzero_pd();
1733 fjy1 = _mm_setzero_pd();
1734 fjz1 = _mm_setzero_pd();
1735 fjx2 = _mm_setzero_pd();
1736 fjy2 = _mm_setzero_pd();
1737 fjz2 = _mm_setzero_pd();
1738 fjx3 = _mm_setzero_pd();
1739 fjy3 = _mm_setzero_pd();
1740 fjz3 = _mm_setzero_pd();
1742 /**************************
1743 * CALCULATE INTERACTIONS *
1744 **************************/
1746 if (gmx_mm_any_lt(rsq00,rcutoff2))
1749 /* LENNARD-JONES DISPERSION/REPULSION */
1751 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1752 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1754 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1758 fscal = _mm_and_pd(fscal,cutoff_mask);
1760 /* Calculate temporary vectorial force */
1761 tx = _mm_mul_pd(fscal,dx00);
1762 ty = _mm_mul_pd(fscal,dy00);
1763 tz = _mm_mul_pd(fscal,dz00);
1765 /* Update vectorial force */
1766 fix0 = _mm_add_pd(fix0,tx);
1767 fiy0 = _mm_add_pd(fiy0,ty);
1768 fiz0 = _mm_add_pd(fiz0,tz);
1770 fjx0 = _mm_add_pd(fjx0,tx);
1771 fjy0 = _mm_add_pd(fjy0,ty);
1772 fjz0 = _mm_add_pd(fjz0,tz);
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 if (gmx_mm_any_lt(rsq11,rcutoff2))
1783 r11 = _mm_mul_pd(rsq11,rinv11);
1785 /* EWALD ELECTROSTATICS */
1787 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1788 ewrt = _mm_mul_pd(r11,ewtabscale);
1789 ewitab = _mm_cvttpd_epi32(ewrt);
1790 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1791 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1793 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1794 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1796 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1800 fscal = _mm_and_pd(fscal,cutoff_mask);
1802 /* Calculate temporary vectorial force */
1803 tx = _mm_mul_pd(fscal,dx11);
1804 ty = _mm_mul_pd(fscal,dy11);
1805 tz = _mm_mul_pd(fscal,dz11);
1807 /* Update vectorial force */
1808 fix1 = _mm_add_pd(fix1,tx);
1809 fiy1 = _mm_add_pd(fiy1,ty);
1810 fiz1 = _mm_add_pd(fiz1,tz);
1812 fjx1 = _mm_add_pd(fjx1,tx);
1813 fjy1 = _mm_add_pd(fjy1,ty);
1814 fjz1 = _mm_add_pd(fjz1,tz);
1818 /**************************
1819 * CALCULATE INTERACTIONS *
1820 **************************/
1822 if (gmx_mm_any_lt(rsq12,rcutoff2))
1825 r12 = _mm_mul_pd(rsq12,rinv12);
1827 /* EWALD ELECTROSTATICS */
1829 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1830 ewrt = _mm_mul_pd(r12,ewtabscale);
1831 ewitab = _mm_cvttpd_epi32(ewrt);
1832 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1833 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1835 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1836 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1838 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1842 fscal = _mm_and_pd(fscal,cutoff_mask);
1844 /* Calculate temporary vectorial force */
1845 tx = _mm_mul_pd(fscal,dx12);
1846 ty = _mm_mul_pd(fscal,dy12);
1847 tz = _mm_mul_pd(fscal,dz12);
1849 /* Update vectorial force */
1850 fix1 = _mm_add_pd(fix1,tx);
1851 fiy1 = _mm_add_pd(fiy1,ty);
1852 fiz1 = _mm_add_pd(fiz1,tz);
1854 fjx2 = _mm_add_pd(fjx2,tx);
1855 fjy2 = _mm_add_pd(fjy2,ty);
1856 fjz2 = _mm_add_pd(fjz2,tz);
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1864 if (gmx_mm_any_lt(rsq13,rcutoff2))
1867 r13 = _mm_mul_pd(rsq13,rinv13);
1869 /* EWALD ELECTROSTATICS */
1871 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1872 ewrt = _mm_mul_pd(r13,ewtabscale);
1873 ewitab = _mm_cvttpd_epi32(ewrt);
1874 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1875 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1877 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1878 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1880 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1884 fscal = _mm_and_pd(fscal,cutoff_mask);
1886 /* Calculate temporary vectorial force */
1887 tx = _mm_mul_pd(fscal,dx13);
1888 ty = _mm_mul_pd(fscal,dy13);
1889 tz = _mm_mul_pd(fscal,dz13);
1891 /* Update vectorial force */
1892 fix1 = _mm_add_pd(fix1,tx);
1893 fiy1 = _mm_add_pd(fiy1,ty);
1894 fiz1 = _mm_add_pd(fiz1,tz);
1896 fjx3 = _mm_add_pd(fjx3,tx);
1897 fjy3 = _mm_add_pd(fjy3,ty);
1898 fjz3 = _mm_add_pd(fjz3,tz);
1902 /**************************
1903 * CALCULATE INTERACTIONS *
1904 **************************/
1906 if (gmx_mm_any_lt(rsq21,rcutoff2))
1909 r21 = _mm_mul_pd(rsq21,rinv21);
1911 /* EWALD ELECTROSTATICS */
1913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1914 ewrt = _mm_mul_pd(r21,ewtabscale);
1915 ewitab = _mm_cvttpd_epi32(ewrt);
1916 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1917 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1919 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1920 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1922 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1926 fscal = _mm_and_pd(fscal,cutoff_mask);
1928 /* Calculate temporary vectorial force */
1929 tx = _mm_mul_pd(fscal,dx21);
1930 ty = _mm_mul_pd(fscal,dy21);
1931 tz = _mm_mul_pd(fscal,dz21);
1933 /* Update vectorial force */
1934 fix2 = _mm_add_pd(fix2,tx);
1935 fiy2 = _mm_add_pd(fiy2,ty);
1936 fiz2 = _mm_add_pd(fiz2,tz);
1938 fjx1 = _mm_add_pd(fjx1,tx);
1939 fjy1 = _mm_add_pd(fjy1,ty);
1940 fjz1 = _mm_add_pd(fjz1,tz);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq22,rcutoff2))
1951 r22 = _mm_mul_pd(rsq22,rinv22);
1953 /* EWALD ELECTROSTATICS */
1955 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1956 ewrt = _mm_mul_pd(r22,ewtabscale);
1957 ewitab = _mm_cvttpd_epi32(ewrt);
1958 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1959 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1961 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1962 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1964 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1968 fscal = _mm_and_pd(fscal,cutoff_mask);
1970 /* Calculate temporary vectorial force */
1971 tx = _mm_mul_pd(fscal,dx22);
1972 ty = _mm_mul_pd(fscal,dy22);
1973 tz = _mm_mul_pd(fscal,dz22);
1975 /* Update vectorial force */
1976 fix2 = _mm_add_pd(fix2,tx);
1977 fiy2 = _mm_add_pd(fiy2,ty);
1978 fiz2 = _mm_add_pd(fiz2,tz);
1980 fjx2 = _mm_add_pd(fjx2,tx);
1981 fjy2 = _mm_add_pd(fjy2,ty);
1982 fjz2 = _mm_add_pd(fjz2,tz);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 if (gmx_mm_any_lt(rsq23,rcutoff2))
1993 r23 = _mm_mul_pd(rsq23,rinv23);
1995 /* EWALD ELECTROSTATICS */
1997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1998 ewrt = _mm_mul_pd(r23,ewtabscale);
1999 ewitab = _mm_cvttpd_epi32(ewrt);
2000 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2001 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2003 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2004 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2006 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2010 fscal = _mm_and_pd(fscal,cutoff_mask);
2012 /* Calculate temporary vectorial force */
2013 tx = _mm_mul_pd(fscal,dx23);
2014 ty = _mm_mul_pd(fscal,dy23);
2015 tz = _mm_mul_pd(fscal,dz23);
2017 /* Update vectorial force */
2018 fix2 = _mm_add_pd(fix2,tx);
2019 fiy2 = _mm_add_pd(fiy2,ty);
2020 fiz2 = _mm_add_pd(fiz2,tz);
2022 fjx3 = _mm_add_pd(fjx3,tx);
2023 fjy3 = _mm_add_pd(fjy3,ty);
2024 fjz3 = _mm_add_pd(fjz3,tz);
2028 /**************************
2029 * CALCULATE INTERACTIONS *
2030 **************************/
2032 if (gmx_mm_any_lt(rsq31,rcutoff2))
2035 r31 = _mm_mul_pd(rsq31,rinv31);
2037 /* EWALD ELECTROSTATICS */
2039 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2040 ewrt = _mm_mul_pd(r31,ewtabscale);
2041 ewitab = _mm_cvttpd_epi32(ewrt);
2042 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2043 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2045 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2046 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2048 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2052 fscal = _mm_and_pd(fscal,cutoff_mask);
2054 /* Calculate temporary vectorial force */
2055 tx = _mm_mul_pd(fscal,dx31);
2056 ty = _mm_mul_pd(fscal,dy31);
2057 tz = _mm_mul_pd(fscal,dz31);
2059 /* Update vectorial force */
2060 fix3 = _mm_add_pd(fix3,tx);
2061 fiy3 = _mm_add_pd(fiy3,ty);
2062 fiz3 = _mm_add_pd(fiz3,tz);
2064 fjx1 = _mm_add_pd(fjx1,tx);
2065 fjy1 = _mm_add_pd(fjy1,ty);
2066 fjz1 = _mm_add_pd(fjz1,tz);
2070 /**************************
2071 * CALCULATE INTERACTIONS *
2072 **************************/
2074 if (gmx_mm_any_lt(rsq32,rcutoff2))
2077 r32 = _mm_mul_pd(rsq32,rinv32);
2079 /* EWALD ELECTROSTATICS */
2081 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2082 ewrt = _mm_mul_pd(r32,ewtabscale);
2083 ewitab = _mm_cvttpd_epi32(ewrt);
2084 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2085 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2087 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2088 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2090 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2094 fscal = _mm_and_pd(fscal,cutoff_mask);
2096 /* Calculate temporary vectorial force */
2097 tx = _mm_mul_pd(fscal,dx32);
2098 ty = _mm_mul_pd(fscal,dy32);
2099 tz = _mm_mul_pd(fscal,dz32);
2101 /* Update vectorial force */
2102 fix3 = _mm_add_pd(fix3,tx);
2103 fiy3 = _mm_add_pd(fiy3,ty);
2104 fiz3 = _mm_add_pd(fiz3,tz);
2106 fjx2 = _mm_add_pd(fjx2,tx);
2107 fjy2 = _mm_add_pd(fjy2,ty);
2108 fjz2 = _mm_add_pd(fjz2,tz);
2112 /**************************
2113 * CALCULATE INTERACTIONS *
2114 **************************/
2116 if (gmx_mm_any_lt(rsq33,rcutoff2))
2119 r33 = _mm_mul_pd(rsq33,rinv33);
2121 /* EWALD ELECTROSTATICS */
2123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2124 ewrt = _mm_mul_pd(r33,ewtabscale);
2125 ewitab = _mm_cvttpd_epi32(ewrt);
2126 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2127 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2129 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2130 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2132 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2136 fscal = _mm_and_pd(fscal,cutoff_mask);
2138 /* Calculate temporary vectorial force */
2139 tx = _mm_mul_pd(fscal,dx33);
2140 ty = _mm_mul_pd(fscal,dy33);
2141 tz = _mm_mul_pd(fscal,dz33);
2143 /* Update vectorial force */
2144 fix3 = _mm_add_pd(fix3,tx);
2145 fiy3 = _mm_add_pd(fiy3,ty);
2146 fiz3 = _mm_add_pd(fiz3,tz);
2148 fjx3 = _mm_add_pd(fjx3,tx);
2149 fjy3 = _mm_add_pd(fjy3,ty);
2150 fjz3 = _mm_add_pd(fjz3,tz);
2154 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);
2156 /* Inner loop uses 384 flops */
2159 if(jidx<j_index_end)
2163 j_coord_offsetA = DIM*jnrA;
2165 /* load j atom coordinates */
2166 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2167 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2168 &jy2,&jz2,&jx3,&jy3,&jz3);
2170 /* Calculate displacement vector */
2171 dx00 = _mm_sub_pd(ix0,jx0);
2172 dy00 = _mm_sub_pd(iy0,jy0);
2173 dz00 = _mm_sub_pd(iz0,jz0);
2174 dx11 = _mm_sub_pd(ix1,jx1);
2175 dy11 = _mm_sub_pd(iy1,jy1);
2176 dz11 = _mm_sub_pd(iz1,jz1);
2177 dx12 = _mm_sub_pd(ix1,jx2);
2178 dy12 = _mm_sub_pd(iy1,jy2);
2179 dz12 = _mm_sub_pd(iz1,jz2);
2180 dx13 = _mm_sub_pd(ix1,jx3);
2181 dy13 = _mm_sub_pd(iy1,jy3);
2182 dz13 = _mm_sub_pd(iz1,jz3);
2183 dx21 = _mm_sub_pd(ix2,jx1);
2184 dy21 = _mm_sub_pd(iy2,jy1);
2185 dz21 = _mm_sub_pd(iz2,jz1);
2186 dx22 = _mm_sub_pd(ix2,jx2);
2187 dy22 = _mm_sub_pd(iy2,jy2);
2188 dz22 = _mm_sub_pd(iz2,jz2);
2189 dx23 = _mm_sub_pd(ix2,jx3);
2190 dy23 = _mm_sub_pd(iy2,jy3);
2191 dz23 = _mm_sub_pd(iz2,jz3);
2192 dx31 = _mm_sub_pd(ix3,jx1);
2193 dy31 = _mm_sub_pd(iy3,jy1);
2194 dz31 = _mm_sub_pd(iz3,jz1);
2195 dx32 = _mm_sub_pd(ix3,jx2);
2196 dy32 = _mm_sub_pd(iy3,jy2);
2197 dz32 = _mm_sub_pd(iz3,jz2);
2198 dx33 = _mm_sub_pd(ix3,jx3);
2199 dy33 = _mm_sub_pd(iy3,jy3);
2200 dz33 = _mm_sub_pd(iz3,jz3);
2202 /* Calculate squared distance and things based on it */
2203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2204 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2205 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2206 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2207 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2208 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2209 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2210 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2211 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2212 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2214 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2215 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2216 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2217 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2218 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2219 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2220 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2221 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2222 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2224 rinvsq00 = gmx_mm_inv_pd(rsq00);
2225 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2226 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2227 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2228 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2229 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2230 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2231 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2232 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2233 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2235 fjx0 = _mm_setzero_pd();
2236 fjy0 = _mm_setzero_pd();
2237 fjz0 = _mm_setzero_pd();
2238 fjx1 = _mm_setzero_pd();
2239 fjy1 = _mm_setzero_pd();
2240 fjz1 = _mm_setzero_pd();
2241 fjx2 = _mm_setzero_pd();
2242 fjy2 = _mm_setzero_pd();
2243 fjz2 = _mm_setzero_pd();
2244 fjx3 = _mm_setzero_pd();
2245 fjy3 = _mm_setzero_pd();
2246 fjz3 = _mm_setzero_pd();
2248 /**************************
2249 * CALCULATE INTERACTIONS *
2250 **************************/
2252 if (gmx_mm_any_lt(rsq00,rcutoff2))
2255 /* LENNARD-JONES DISPERSION/REPULSION */
2257 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2258 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2260 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
2264 fscal = _mm_and_pd(fscal,cutoff_mask);
2266 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2268 /* Calculate temporary vectorial force */
2269 tx = _mm_mul_pd(fscal,dx00);
2270 ty = _mm_mul_pd(fscal,dy00);
2271 tz = _mm_mul_pd(fscal,dz00);
2273 /* Update vectorial force */
2274 fix0 = _mm_add_pd(fix0,tx);
2275 fiy0 = _mm_add_pd(fiy0,ty);
2276 fiz0 = _mm_add_pd(fiz0,tz);
2278 fjx0 = _mm_add_pd(fjx0,tx);
2279 fjy0 = _mm_add_pd(fjy0,ty);
2280 fjz0 = _mm_add_pd(fjz0,tz);
2284 /**************************
2285 * CALCULATE INTERACTIONS *
2286 **************************/
2288 if (gmx_mm_any_lt(rsq11,rcutoff2))
2291 r11 = _mm_mul_pd(rsq11,rinv11);
2293 /* EWALD ELECTROSTATICS */
2295 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2296 ewrt = _mm_mul_pd(r11,ewtabscale);
2297 ewitab = _mm_cvttpd_epi32(ewrt);
2298 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2299 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2300 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2301 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2303 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2307 fscal = _mm_and_pd(fscal,cutoff_mask);
2309 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2311 /* Calculate temporary vectorial force */
2312 tx = _mm_mul_pd(fscal,dx11);
2313 ty = _mm_mul_pd(fscal,dy11);
2314 tz = _mm_mul_pd(fscal,dz11);
2316 /* Update vectorial force */
2317 fix1 = _mm_add_pd(fix1,tx);
2318 fiy1 = _mm_add_pd(fiy1,ty);
2319 fiz1 = _mm_add_pd(fiz1,tz);
2321 fjx1 = _mm_add_pd(fjx1,tx);
2322 fjy1 = _mm_add_pd(fjy1,ty);
2323 fjz1 = _mm_add_pd(fjz1,tz);
2327 /**************************
2328 * CALCULATE INTERACTIONS *
2329 **************************/
2331 if (gmx_mm_any_lt(rsq12,rcutoff2))
2334 r12 = _mm_mul_pd(rsq12,rinv12);
2336 /* EWALD ELECTROSTATICS */
2338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2339 ewrt = _mm_mul_pd(r12,ewtabscale);
2340 ewitab = _mm_cvttpd_epi32(ewrt);
2341 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2342 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2343 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2344 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2346 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2350 fscal = _mm_and_pd(fscal,cutoff_mask);
2352 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2354 /* Calculate temporary vectorial force */
2355 tx = _mm_mul_pd(fscal,dx12);
2356 ty = _mm_mul_pd(fscal,dy12);
2357 tz = _mm_mul_pd(fscal,dz12);
2359 /* Update vectorial force */
2360 fix1 = _mm_add_pd(fix1,tx);
2361 fiy1 = _mm_add_pd(fiy1,ty);
2362 fiz1 = _mm_add_pd(fiz1,tz);
2364 fjx2 = _mm_add_pd(fjx2,tx);
2365 fjy2 = _mm_add_pd(fjy2,ty);
2366 fjz2 = _mm_add_pd(fjz2,tz);
2370 /**************************
2371 * CALCULATE INTERACTIONS *
2372 **************************/
2374 if (gmx_mm_any_lt(rsq13,rcutoff2))
2377 r13 = _mm_mul_pd(rsq13,rinv13);
2379 /* EWALD ELECTROSTATICS */
2381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382 ewrt = _mm_mul_pd(r13,ewtabscale);
2383 ewitab = _mm_cvttpd_epi32(ewrt);
2384 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2385 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2386 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2387 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2389 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
2393 fscal = _mm_and_pd(fscal,cutoff_mask);
2395 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2397 /* Calculate temporary vectorial force */
2398 tx = _mm_mul_pd(fscal,dx13);
2399 ty = _mm_mul_pd(fscal,dy13);
2400 tz = _mm_mul_pd(fscal,dz13);
2402 /* Update vectorial force */
2403 fix1 = _mm_add_pd(fix1,tx);
2404 fiy1 = _mm_add_pd(fiy1,ty);
2405 fiz1 = _mm_add_pd(fiz1,tz);
2407 fjx3 = _mm_add_pd(fjx3,tx);
2408 fjy3 = _mm_add_pd(fjy3,ty);
2409 fjz3 = _mm_add_pd(fjz3,tz);
2413 /**************************
2414 * CALCULATE INTERACTIONS *
2415 **************************/
2417 if (gmx_mm_any_lt(rsq21,rcutoff2))
2420 r21 = _mm_mul_pd(rsq21,rinv21);
2422 /* EWALD ELECTROSTATICS */
2424 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2425 ewrt = _mm_mul_pd(r21,ewtabscale);
2426 ewitab = _mm_cvttpd_epi32(ewrt);
2427 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2428 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2429 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2430 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2432 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2436 fscal = _mm_and_pd(fscal,cutoff_mask);
2438 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2440 /* Calculate temporary vectorial force */
2441 tx = _mm_mul_pd(fscal,dx21);
2442 ty = _mm_mul_pd(fscal,dy21);
2443 tz = _mm_mul_pd(fscal,dz21);
2445 /* Update vectorial force */
2446 fix2 = _mm_add_pd(fix2,tx);
2447 fiy2 = _mm_add_pd(fiy2,ty);
2448 fiz2 = _mm_add_pd(fiz2,tz);
2450 fjx1 = _mm_add_pd(fjx1,tx);
2451 fjy1 = _mm_add_pd(fjy1,ty);
2452 fjz1 = _mm_add_pd(fjz1,tz);
2456 /**************************
2457 * CALCULATE INTERACTIONS *
2458 **************************/
2460 if (gmx_mm_any_lt(rsq22,rcutoff2))
2463 r22 = _mm_mul_pd(rsq22,rinv22);
2465 /* EWALD ELECTROSTATICS */
2467 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2468 ewrt = _mm_mul_pd(r22,ewtabscale);
2469 ewitab = _mm_cvttpd_epi32(ewrt);
2470 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2471 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2472 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2473 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2475 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2479 fscal = _mm_and_pd(fscal,cutoff_mask);
2481 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2483 /* Calculate temporary vectorial force */
2484 tx = _mm_mul_pd(fscal,dx22);
2485 ty = _mm_mul_pd(fscal,dy22);
2486 tz = _mm_mul_pd(fscal,dz22);
2488 /* Update vectorial force */
2489 fix2 = _mm_add_pd(fix2,tx);
2490 fiy2 = _mm_add_pd(fiy2,ty);
2491 fiz2 = _mm_add_pd(fiz2,tz);
2493 fjx2 = _mm_add_pd(fjx2,tx);
2494 fjy2 = _mm_add_pd(fjy2,ty);
2495 fjz2 = _mm_add_pd(fjz2,tz);
2499 /**************************
2500 * CALCULATE INTERACTIONS *
2501 **************************/
2503 if (gmx_mm_any_lt(rsq23,rcutoff2))
2506 r23 = _mm_mul_pd(rsq23,rinv23);
2508 /* EWALD ELECTROSTATICS */
2510 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2511 ewrt = _mm_mul_pd(r23,ewtabscale);
2512 ewitab = _mm_cvttpd_epi32(ewrt);
2513 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2514 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2515 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2516 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2518 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2522 fscal = _mm_and_pd(fscal,cutoff_mask);
2524 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2526 /* Calculate temporary vectorial force */
2527 tx = _mm_mul_pd(fscal,dx23);
2528 ty = _mm_mul_pd(fscal,dy23);
2529 tz = _mm_mul_pd(fscal,dz23);
2531 /* Update vectorial force */
2532 fix2 = _mm_add_pd(fix2,tx);
2533 fiy2 = _mm_add_pd(fiy2,ty);
2534 fiz2 = _mm_add_pd(fiz2,tz);
2536 fjx3 = _mm_add_pd(fjx3,tx);
2537 fjy3 = _mm_add_pd(fjy3,ty);
2538 fjz3 = _mm_add_pd(fjz3,tz);
2542 /**************************
2543 * CALCULATE INTERACTIONS *
2544 **************************/
2546 if (gmx_mm_any_lt(rsq31,rcutoff2))
2549 r31 = _mm_mul_pd(rsq31,rinv31);
2551 /* EWALD ELECTROSTATICS */
2553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2554 ewrt = _mm_mul_pd(r31,ewtabscale);
2555 ewitab = _mm_cvttpd_epi32(ewrt);
2556 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2557 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2558 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2559 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2561 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2565 fscal = _mm_and_pd(fscal,cutoff_mask);
2567 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2569 /* Calculate temporary vectorial force */
2570 tx = _mm_mul_pd(fscal,dx31);
2571 ty = _mm_mul_pd(fscal,dy31);
2572 tz = _mm_mul_pd(fscal,dz31);
2574 /* Update vectorial force */
2575 fix3 = _mm_add_pd(fix3,tx);
2576 fiy3 = _mm_add_pd(fiy3,ty);
2577 fiz3 = _mm_add_pd(fiz3,tz);
2579 fjx1 = _mm_add_pd(fjx1,tx);
2580 fjy1 = _mm_add_pd(fjy1,ty);
2581 fjz1 = _mm_add_pd(fjz1,tz);
2585 /**************************
2586 * CALCULATE INTERACTIONS *
2587 **************************/
2589 if (gmx_mm_any_lt(rsq32,rcutoff2))
2592 r32 = _mm_mul_pd(rsq32,rinv32);
2594 /* EWALD ELECTROSTATICS */
2596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2597 ewrt = _mm_mul_pd(r32,ewtabscale);
2598 ewitab = _mm_cvttpd_epi32(ewrt);
2599 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2600 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2601 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2602 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2604 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2608 fscal = _mm_and_pd(fscal,cutoff_mask);
2610 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2612 /* Calculate temporary vectorial force */
2613 tx = _mm_mul_pd(fscal,dx32);
2614 ty = _mm_mul_pd(fscal,dy32);
2615 tz = _mm_mul_pd(fscal,dz32);
2617 /* Update vectorial force */
2618 fix3 = _mm_add_pd(fix3,tx);
2619 fiy3 = _mm_add_pd(fiy3,ty);
2620 fiz3 = _mm_add_pd(fiz3,tz);
2622 fjx2 = _mm_add_pd(fjx2,tx);
2623 fjy2 = _mm_add_pd(fjy2,ty);
2624 fjz2 = _mm_add_pd(fjz2,tz);
2628 /**************************
2629 * CALCULATE INTERACTIONS *
2630 **************************/
2632 if (gmx_mm_any_lt(rsq33,rcutoff2))
2635 r33 = _mm_mul_pd(rsq33,rinv33);
2637 /* EWALD ELECTROSTATICS */
2639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2640 ewrt = _mm_mul_pd(r33,ewtabscale);
2641 ewitab = _mm_cvttpd_epi32(ewrt);
2642 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2643 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2644 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2645 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2647 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2651 fscal = _mm_and_pd(fscal,cutoff_mask);
2653 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2655 /* Calculate temporary vectorial force */
2656 tx = _mm_mul_pd(fscal,dx33);
2657 ty = _mm_mul_pd(fscal,dy33);
2658 tz = _mm_mul_pd(fscal,dz33);
2660 /* Update vectorial force */
2661 fix3 = _mm_add_pd(fix3,tx);
2662 fiy3 = _mm_add_pd(fiy3,ty);
2663 fiz3 = _mm_add_pd(fiz3,tz);
2665 fjx3 = _mm_add_pd(fjx3,tx);
2666 fjy3 = _mm_add_pd(fjy3,ty);
2667 fjz3 = _mm_add_pd(fjz3,tz);
2671 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2673 /* Inner loop uses 384 flops */
2676 /* End of innermost loop */
2678 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2679 f+i_coord_offset,fshift+i_shift_offset);
2681 /* Increment number of inner iterations */
2682 inneriter += j_index_end - j_index_start;
2684 /* Outer loop uses 24 flops */
2687 /* Increment number of outer iterations */
2690 /* Update outer/inner flops */
2692 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);