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Double precision SSE2 kernels
[gromacs.git] / src / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecEw_VdwLJ_GeomW4W4_sse2_double.c
blobd2d6b1466d1725224fb73048d63f57a497a4feee
1 /*
2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * Copyright (c) 2001-2012, The GROMACS Development Team
9 *
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
13 *
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
17 * later version.
18 *
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.
21 */
22 #ifdef HAVE_CONFIG_H
23 #include <config.h>
24 #endif
25
26 #include <math.h>
27
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
30 #include "vec.h"
31 #include "nrnb.h"
32
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
35
36 /*
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
42 */
43 void
44 nb_kernel_ElecEw_VdwLJ_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)
52 {
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.
57 */
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
66 int vdwioffset0;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwioffset1;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
70 int vdwioffset2;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwioffset3;
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;
93 real *charge;
94 int nvdwtype;
95 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 int *vdwtype;
97 real *vdwparam;
98 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
99 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ewitab;
101 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 real *ewtab;
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);
107 x = xx[0];
108 f = ff[0];
109
110 nri = nlist->nri;
111 iinr = nlist->iinr;
112 jindex = nlist->jindex;
113 jjnr = nlist->jjnr;
114 shiftidx = nlist->shift;
115 gid = nlist->gid;
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;
121 vdwparam = fr->nbfp;
122 vdwtype = mdatoms->typeA;
123
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);
128
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];
135
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);
151
152 /* Avoid stupid compiler warnings */
153 jnrA = jnrB = 0;
154 j_coord_offsetA = 0;
155 j_coord_offsetB = 0;
156
157 outeriter = 0;
158 inneriter = 0;
159
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
162 {
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
165
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
169
170 /* Get outer coordinate index */
171 inr = iinr[iidx];
172 i_coord_offset = DIM*inr;
173
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
177
178 fix0 = _mm_setzero_pd();
179 fiy0 = _mm_setzero_pd();
180 fiz0 = _mm_setzero_pd();
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
187 fix3 = _mm_setzero_pd();
188 fiy3 = _mm_setzero_pd();
189 fiz3 = _mm_setzero_pd();
190
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
193 vvdwsum = _mm_setzero_pd();
194
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
197 {
198
199 /* Get j neighbor index, and coordinate index */
200 jnrA = jjnr[jidx];
201 jnrB = jjnr[jidx+1];
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204
205 /* load j atom coordinates */
206 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
207 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
208 &jy2,&jz2,&jx3,&jy3,&jz3);
209
210 /* Calculate displacement vector */
211 dx00 = _mm_sub_pd(ix0,jx0);
212 dy00 = _mm_sub_pd(iy0,jy0);
213 dz00 = _mm_sub_pd(iz0,jz0);
214 dx11 = _mm_sub_pd(ix1,jx1);
215 dy11 = _mm_sub_pd(iy1,jy1);
216 dz11 = _mm_sub_pd(iz1,jz1);
217 dx12 = _mm_sub_pd(ix1,jx2);
218 dy12 = _mm_sub_pd(iy1,jy2);
219 dz12 = _mm_sub_pd(iz1,jz2);
220 dx13 = _mm_sub_pd(ix1,jx3);
221 dy13 = _mm_sub_pd(iy1,jy3);
222 dz13 = _mm_sub_pd(iz1,jz3);
223 dx21 = _mm_sub_pd(ix2,jx1);
224 dy21 = _mm_sub_pd(iy2,jy1);
225 dz21 = _mm_sub_pd(iz2,jz1);
226 dx22 = _mm_sub_pd(ix2,jx2);
227 dy22 = _mm_sub_pd(iy2,jy2);
228 dz22 = _mm_sub_pd(iz2,jz2);
229 dx23 = _mm_sub_pd(ix2,jx3);
230 dy23 = _mm_sub_pd(iy2,jy3);
231 dz23 = _mm_sub_pd(iz2,jz3);
232 dx31 = _mm_sub_pd(ix3,jx1);
233 dy31 = _mm_sub_pd(iy3,jy1);
234 dz31 = _mm_sub_pd(iz3,jz1);
235 dx32 = _mm_sub_pd(ix3,jx2);
236 dy32 = _mm_sub_pd(iy3,jy2);
237 dz32 = _mm_sub_pd(iz3,jz2);
238 dx33 = _mm_sub_pd(ix3,jx3);
239 dy33 = _mm_sub_pd(iy3,jy3);
240 dz33 = _mm_sub_pd(iz3,jz3);
241
242 /* Calculate squared distance and things based on it */
243 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
244 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
245 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
246 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
247 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
248 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
249 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
250 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
251 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
252 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
253
254 rinv11 = gmx_mm_invsqrt_pd(rsq11);
255 rinv12 = gmx_mm_invsqrt_pd(rsq12);
256 rinv13 = gmx_mm_invsqrt_pd(rsq13);
257 rinv21 = gmx_mm_invsqrt_pd(rsq21);
258 rinv22 = gmx_mm_invsqrt_pd(rsq22);
259 rinv23 = gmx_mm_invsqrt_pd(rsq23);
260 rinv31 = gmx_mm_invsqrt_pd(rsq31);
261 rinv32 = gmx_mm_invsqrt_pd(rsq32);
262 rinv33 = gmx_mm_invsqrt_pd(rsq33);
263
264 rinvsq00 = gmx_mm_inv_pd(rsq00);
265 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
266 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
267 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
268 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
269 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
270 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
271 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
272 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
273 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
274
275 fjx0 = _mm_setzero_pd();
276 fjy0 = _mm_setzero_pd();
277 fjz0 = _mm_setzero_pd();
278 fjx1 = _mm_setzero_pd();
279 fjy1 = _mm_setzero_pd();
280 fjz1 = _mm_setzero_pd();
281 fjx2 = _mm_setzero_pd();
282 fjy2 = _mm_setzero_pd();
283 fjz2 = _mm_setzero_pd();
284 fjx3 = _mm_setzero_pd();
285 fjy3 = _mm_setzero_pd();
286 fjz3 = _mm_setzero_pd();
287
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
291
292 /* LENNARD-JONES DISPERSION/REPULSION */
293
294 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
295 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
296 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
297 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
298 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
299
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
302
303 fscal = fvdw;
304
305 /* Calculate temporary vectorial force */
306 tx = _mm_mul_pd(fscal,dx00);
307 ty = _mm_mul_pd(fscal,dy00);
308 tz = _mm_mul_pd(fscal,dz00);
309
310 /* Update vectorial force */
311 fix0 = _mm_add_pd(fix0,tx);
312 fiy0 = _mm_add_pd(fiy0,ty);
313 fiz0 = _mm_add_pd(fiz0,tz);
314
315 fjx0 = _mm_add_pd(fjx0,tx);
316 fjy0 = _mm_add_pd(fjy0,ty);
317 fjz0 = _mm_add_pd(fjz0,tz);
318
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
322
323 r11 = _mm_mul_pd(rsq11,rinv11);
324
325 /* EWALD ELECTROSTATICS */
326
327 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
328 ewrt = _mm_mul_pd(r11,ewtabscale);
329 ewitab = _mm_cvttpd_epi32(ewrt);
330 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
331 ewitab = _mm_slli_epi32(ewitab,2);
332 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
333 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
334 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
335 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
336 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
337 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
338 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
339 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
340 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
341 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
342
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_pd(velecsum,velec);
345
346 fscal = felec;
347
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx11);
350 ty = _mm_mul_pd(fscal,dy11);
351 tz = _mm_mul_pd(fscal,dz11);
352
353 /* Update vectorial force */
354 fix1 = _mm_add_pd(fix1,tx);
355 fiy1 = _mm_add_pd(fiy1,ty);
356 fiz1 = _mm_add_pd(fiz1,tz);
357
358 fjx1 = _mm_add_pd(fjx1,tx);
359 fjy1 = _mm_add_pd(fjy1,ty);
360 fjz1 = _mm_add_pd(fjz1,tz);
361
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
365
366 r12 = _mm_mul_pd(rsq12,rinv12);
367
368 /* EWALD ELECTROSTATICS */
369
370 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
371 ewrt = _mm_mul_pd(r12,ewtabscale);
372 ewitab = _mm_cvttpd_epi32(ewrt);
373 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
374 ewitab = _mm_slli_epi32(ewitab,2);
375 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
376 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
377 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
378 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
379 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
380 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
381 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
382 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
383 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
384 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
385
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm_add_pd(velecsum,velec);
388
389 fscal = felec;
390
391 /* Calculate temporary vectorial force */
392 tx = _mm_mul_pd(fscal,dx12);
393 ty = _mm_mul_pd(fscal,dy12);
394 tz = _mm_mul_pd(fscal,dz12);
395
396 /* Update vectorial force */
397 fix1 = _mm_add_pd(fix1,tx);
398 fiy1 = _mm_add_pd(fiy1,ty);
399 fiz1 = _mm_add_pd(fiz1,tz);
400
401 fjx2 = _mm_add_pd(fjx2,tx);
402 fjy2 = _mm_add_pd(fjy2,ty);
403 fjz2 = _mm_add_pd(fjz2,tz);
404
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
408
409 r13 = _mm_mul_pd(rsq13,rinv13);
410
411 /* EWALD ELECTROSTATICS */
412
413 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
414 ewrt = _mm_mul_pd(r13,ewtabscale);
415 ewitab = _mm_cvttpd_epi32(ewrt);
416 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
417 ewitab = _mm_slli_epi32(ewitab,2);
418 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
419 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
420 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
421 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
422 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
423 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
424 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
425 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
426 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
427 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
428
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_pd(velecsum,velec);
431
432 fscal = felec;
433
434 /* Calculate temporary vectorial force */
435 tx = _mm_mul_pd(fscal,dx13);
436 ty = _mm_mul_pd(fscal,dy13);
437 tz = _mm_mul_pd(fscal,dz13);
438
439 /* Update vectorial force */
440 fix1 = _mm_add_pd(fix1,tx);
441 fiy1 = _mm_add_pd(fiy1,ty);
442 fiz1 = _mm_add_pd(fiz1,tz);
443
444 fjx3 = _mm_add_pd(fjx3,tx);
445 fjy3 = _mm_add_pd(fjy3,ty);
446 fjz3 = _mm_add_pd(fjz3,tz);
447
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
451
452 r21 = _mm_mul_pd(rsq21,rinv21);
453
454 /* EWALD ELECTROSTATICS */
455
456 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
457 ewrt = _mm_mul_pd(r21,ewtabscale);
458 ewitab = _mm_cvttpd_epi32(ewrt);
459 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
460 ewitab = _mm_slli_epi32(ewitab,2);
461 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
462 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
463 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
464 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
465 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
466 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
467 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
468 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
469 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
470 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
471
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm_add_pd(velecsum,velec);
474
475 fscal = felec;
476
477 /* Calculate temporary vectorial force */
478 tx = _mm_mul_pd(fscal,dx21);
479 ty = _mm_mul_pd(fscal,dy21);
480 tz = _mm_mul_pd(fscal,dz21);
481
482 /* Update vectorial force */
483 fix2 = _mm_add_pd(fix2,tx);
484 fiy2 = _mm_add_pd(fiy2,ty);
485 fiz2 = _mm_add_pd(fiz2,tz);
486
487 fjx1 = _mm_add_pd(fjx1,tx);
488 fjy1 = _mm_add_pd(fjy1,ty);
489 fjz1 = _mm_add_pd(fjz1,tz);
490
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
494
495 r22 = _mm_mul_pd(rsq22,rinv22);
496
497 /* EWALD ELECTROSTATICS */
498
499 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
500 ewrt = _mm_mul_pd(r22,ewtabscale);
501 ewitab = _mm_cvttpd_epi32(ewrt);
502 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
503 ewitab = _mm_slli_epi32(ewitab,2);
504 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
505 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
506 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
507 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
508 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
509 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
510 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
511 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
512 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
513 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
514
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velecsum = _mm_add_pd(velecsum,velec);
517
518 fscal = felec;
519
520 /* Calculate temporary vectorial force */
521 tx = _mm_mul_pd(fscal,dx22);
522 ty = _mm_mul_pd(fscal,dy22);
523 tz = _mm_mul_pd(fscal,dz22);
524
525 /* Update vectorial force */
526 fix2 = _mm_add_pd(fix2,tx);
527 fiy2 = _mm_add_pd(fiy2,ty);
528 fiz2 = _mm_add_pd(fiz2,tz);
529
530 fjx2 = _mm_add_pd(fjx2,tx);
531 fjy2 = _mm_add_pd(fjy2,ty);
532 fjz2 = _mm_add_pd(fjz2,tz);
533
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
537
538 r23 = _mm_mul_pd(rsq23,rinv23);
539
540 /* EWALD ELECTROSTATICS */
541
542 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
543 ewrt = _mm_mul_pd(r23,ewtabscale);
544 ewitab = _mm_cvttpd_epi32(ewrt);
545 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
546 ewitab = _mm_slli_epi32(ewitab,2);
547 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
548 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
549 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
550 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
551 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
552 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
553 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
554 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
555 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
556 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
557
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velecsum = _mm_add_pd(velecsum,velec);
560
561 fscal = felec;
562
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_pd(fscal,dx23);
565 ty = _mm_mul_pd(fscal,dy23);
566 tz = _mm_mul_pd(fscal,dz23);
567
568 /* Update vectorial force */
569 fix2 = _mm_add_pd(fix2,tx);
570 fiy2 = _mm_add_pd(fiy2,ty);
571 fiz2 = _mm_add_pd(fiz2,tz);
572
573 fjx3 = _mm_add_pd(fjx3,tx);
574 fjy3 = _mm_add_pd(fjy3,ty);
575 fjz3 = _mm_add_pd(fjz3,tz);
576
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
580
581 r31 = _mm_mul_pd(rsq31,rinv31);
582
583 /* EWALD ELECTROSTATICS */
584
585 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
586 ewrt = _mm_mul_pd(r31,ewtabscale);
587 ewitab = _mm_cvttpd_epi32(ewrt);
588 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
589 ewitab = _mm_slli_epi32(ewitab,2);
590 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
591 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
592 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
593 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
594 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
595 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
596 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
597 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
598 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
599 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
600
601 /* Update potential sum for this i atom from the interaction with this j atom. */
602 velecsum = _mm_add_pd(velecsum,velec);
603
604 fscal = felec;
605
606 /* Calculate temporary vectorial force */
607 tx = _mm_mul_pd(fscal,dx31);
608 ty = _mm_mul_pd(fscal,dy31);
609 tz = _mm_mul_pd(fscal,dz31);
610
611 /* Update vectorial force */
612 fix3 = _mm_add_pd(fix3,tx);
613 fiy3 = _mm_add_pd(fiy3,ty);
614 fiz3 = _mm_add_pd(fiz3,tz);
615
616 fjx1 = _mm_add_pd(fjx1,tx);
617 fjy1 = _mm_add_pd(fjy1,ty);
618 fjz1 = _mm_add_pd(fjz1,tz);
619
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
623
624 r32 = _mm_mul_pd(rsq32,rinv32);
625
626 /* EWALD ELECTROSTATICS */
627
628 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
629 ewrt = _mm_mul_pd(r32,ewtabscale);
630 ewitab = _mm_cvttpd_epi32(ewrt);
631 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
632 ewitab = _mm_slli_epi32(ewitab,2);
633 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
634 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
635 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
636 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
637 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
638 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
639 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
640 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
641 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
642 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
643
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velecsum = _mm_add_pd(velecsum,velec);
646
647 fscal = felec;
648
649 /* Calculate temporary vectorial force */
650 tx = _mm_mul_pd(fscal,dx32);
651 ty = _mm_mul_pd(fscal,dy32);
652 tz = _mm_mul_pd(fscal,dz32);
653
654 /* Update vectorial force */
655 fix3 = _mm_add_pd(fix3,tx);
656 fiy3 = _mm_add_pd(fiy3,ty);
657 fiz3 = _mm_add_pd(fiz3,tz);
658
659 fjx2 = _mm_add_pd(fjx2,tx);
660 fjy2 = _mm_add_pd(fjy2,ty);
661 fjz2 = _mm_add_pd(fjz2,tz);
662
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
666
667 r33 = _mm_mul_pd(rsq33,rinv33);
668
669 /* EWALD ELECTROSTATICS */
670
671 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
672 ewrt = _mm_mul_pd(r33,ewtabscale);
673 ewitab = _mm_cvttpd_epi32(ewrt);
674 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
675 ewitab = _mm_slli_epi32(ewitab,2);
676 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
677 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
678 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
679 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
680 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
681 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
682 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
683 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
684 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
685 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
686
687 /* Update potential sum for this i atom from the interaction with this j atom. */
688 velecsum = _mm_add_pd(velecsum,velec);
689
690 fscal = felec;
691
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_pd(fscal,dx33);
694 ty = _mm_mul_pd(fscal,dy33);
695 tz = _mm_mul_pd(fscal,dz33);
696
697 /* Update vectorial force */
698 fix3 = _mm_add_pd(fix3,tx);
699 fiy3 = _mm_add_pd(fiy3,ty);
700 fiz3 = _mm_add_pd(fiz3,tz);
701
702 fjx3 = _mm_add_pd(fjx3,tx);
703 fjy3 = _mm_add_pd(fjy3,ty);
704 fjz3 = _mm_add_pd(fjz3,tz);
705
706 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);
707
708 /* Inner loop uses 404 flops */
709 }
710
711 if(jidx<j_index_end)
712 {
713
714 jnrA = jjnr[jidx];
715 j_coord_offsetA = DIM*jnrA;
716
717 /* load j atom coordinates */
718 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
719 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
720 &jy2,&jz2,&jx3,&jy3,&jz3);
721
722 /* Calculate displacement vector */
723 dx00 = _mm_sub_pd(ix0,jx0);
724 dy00 = _mm_sub_pd(iy0,jy0);
725 dz00 = _mm_sub_pd(iz0,jz0);
726 dx11 = _mm_sub_pd(ix1,jx1);
727 dy11 = _mm_sub_pd(iy1,jy1);
728 dz11 = _mm_sub_pd(iz1,jz1);
729 dx12 = _mm_sub_pd(ix1,jx2);
730 dy12 = _mm_sub_pd(iy1,jy2);
731 dz12 = _mm_sub_pd(iz1,jz2);
732 dx13 = _mm_sub_pd(ix1,jx3);
733 dy13 = _mm_sub_pd(iy1,jy3);
734 dz13 = _mm_sub_pd(iz1,jz3);
735 dx21 = _mm_sub_pd(ix2,jx1);
736 dy21 = _mm_sub_pd(iy2,jy1);
737 dz21 = _mm_sub_pd(iz2,jz1);
738 dx22 = _mm_sub_pd(ix2,jx2);
739 dy22 = _mm_sub_pd(iy2,jy2);
740 dz22 = _mm_sub_pd(iz2,jz2);
741 dx23 = _mm_sub_pd(ix2,jx3);
742 dy23 = _mm_sub_pd(iy2,jy3);
743 dz23 = _mm_sub_pd(iz2,jz3);
744 dx31 = _mm_sub_pd(ix3,jx1);
745 dy31 = _mm_sub_pd(iy3,jy1);
746 dz31 = _mm_sub_pd(iz3,jz1);
747 dx32 = _mm_sub_pd(ix3,jx2);
748 dy32 = _mm_sub_pd(iy3,jy2);
749 dz32 = _mm_sub_pd(iz3,jz2);
750 dx33 = _mm_sub_pd(ix3,jx3);
751 dy33 = _mm_sub_pd(iy3,jy3);
752 dz33 = _mm_sub_pd(iz3,jz3);
753
754 /* Calculate squared distance and things based on it */
755 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
756 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
757 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
758 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
759 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
760 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
761 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
762 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
763 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
764 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
765
766 rinv11 = gmx_mm_invsqrt_pd(rsq11);
767 rinv12 = gmx_mm_invsqrt_pd(rsq12);
768 rinv13 = gmx_mm_invsqrt_pd(rsq13);
769 rinv21 = gmx_mm_invsqrt_pd(rsq21);
770 rinv22 = gmx_mm_invsqrt_pd(rsq22);
771 rinv23 = gmx_mm_invsqrt_pd(rsq23);
772 rinv31 = gmx_mm_invsqrt_pd(rsq31);
773 rinv32 = gmx_mm_invsqrt_pd(rsq32);
774 rinv33 = gmx_mm_invsqrt_pd(rsq33);
775
776 rinvsq00 = gmx_mm_inv_pd(rsq00);
777 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
778 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
779 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
780 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
781 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
782 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
783 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
784 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
785 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
786
787 fjx0 = _mm_setzero_pd();
788 fjy0 = _mm_setzero_pd();
789 fjz0 = _mm_setzero_pd();
790 fjx1 = _mm_setzero_pd();
791 fjy1 = _mm_setzero_pd();
792 fjz1 = _mm_setzero_pd();
793 fjx2 = _mm_setzero_pd();
794 fjy2 = _mm_setzero_pd();
795 fjz2 = _mm_setzero_pd();
796 fjx3 = _mm_setzero_pd();
797 fjy3 = _mm_setzero_pd();
798 fjz3 = _mm_setzero_pd();
799
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
803
804 /* LENNARD-JONES DISPERSION/REPULSION */
805
806 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
807 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
808 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
809 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
810 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
811
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
814 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
815
816 fscal = fvdw;
817
818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
819
820 /* Calculate temporary vectorial force */
821 tx = _mm_mul_pd(fscal,dx00);
822 ty = _mm_mul_pd(fscal,dy00);
823 tz = _mm_mul_pd(fscal,dz00);
824
825 /* Update vectorial force */
826 fix0 = _mm_add_pd(fix0,tx);
827 fiy0 = _mm_add_pd(fiy0,ty);
828 fiz0 = _mm_add_pd(fiz0,tz);
829
830 fjx0 = _mm_add_pd(fjx0,tx);
831 fjy0 = _mm_add_pd(fjy0,ty);
832 fjz0 = _mm_add_pd(fjz0,tz);
833
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
837
838 r11 = _mm_mul_pd(rsq11,rinv11);
839
840 /* EWALD ELECTROSTATICS */
841
842 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
843 ewrt = _mm_mul_pd(r11,ewtabscale);
844 ewitab = _mm_cvttpd_epi32(ewrt);
845 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
846 ewitab = _mm_slli_epi32(ewitab,2);
847 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
848 ewtabD = _mm_setzero_pd();
849 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
850 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
851 ewtabFn = _mm_setzero_pd();
852 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
853 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
854 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
855 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
856 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
857
858 /* Update potential sum for this i atom from the interaction with this j atom. */
859 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
860 velecsum = _mm_add_pd(velecsum,velec);
861
862 fscal = felec;
863
864 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
865
866 /* Calculate temporary vectorial force */
867 tx = _mm_mul_pd(fscal,dx11);
868 ty = _mm_mul_pd(fscal,dy11);
869 tz = _mm_mul_pd(fscal,dz11);
870
871 /* Update vectorial force */
872 fix1 = _mm_add_pd(fix1,tx);
873 fiy1 = _mm_add_pd(fiy1,ty);
874 fiz1 = _mm_add_pd(fiz1,tz);
875
876 fjx1 = _mm_add_pd(fjx1,tx);
877 fjy1 = _mm_add_pd(fjy1,ty);
878 fjz1 = _mm_add_pd(fjz1,tz);
879
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
883
884 r12 = _mm_mul_pd(rsq12,rinv12);
885
886 /* EWALD ELECTROSTATICS */
887
888 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
889 ewrt = _mm_mul_pd(r12,ewtabscale);
890 ewitab = _mm_cvttpd_epi32(ewrt);
891 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
892 ewitab = _mm_slli_epi32(ewitab,2);
893 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
894 ewtabD = _mm_setzero_pd();
895 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
896 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
897 ewtabFn = _mm_setzero_pd();
898 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
899 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
900 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
901 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
902 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
903
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
906 velecsum = _mm_add_pd(velecsum,velec);
907
908 fscal = felec;
909
910 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
911
912 /* Calculate temporary vectorial force */
913 tx = _mm_mul_pd(fscal,dx12);
914 ty = _mm_mul_pd(fscal,dy12);
915 tz = _mm_mul_pd(fscal,dz12);
916
917 /* Update vectorial force */
918 fix1 = _mm_add_pd(fix1,tx);
919 fiy1 = _mm_add_pd(fiy1,ty);
920 fiz1 = _mm_add_pd(fiz1,tz);
921
922 fjx2 = _mm_add_pd(fjx2,tx);
923 fjy2 = _mm_add_pd(fjy2,ty);
924 fjz2 = _mm_add_pd(fjz2,tz);
925
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
929
930 r13 = _mm_mul_pd(rsq13,rinv13);
931
932 /* EWALD ELECTROSTATICS */
933
934 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
935 ewrt = _mm_mul_pd(r13,ewtabscale);
936 ewitab = _mm_cvttpd_epi32(ewrt);
937 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
938 ewitab = _mm_slli_epi32(ewitab,2);
939 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
940 ewtabD = _mm_setzero_pd();
941 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
942 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
943 ewtabFn = _mm_setzero_pd();
944 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
945 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
946 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
947 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
948 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
949
950 /* Update potential sum for this i atom from the interaction with this j atom. */
951 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
952 velecsum = _mm_add_pd(velecsum,velec);
953
954 fscal = felec;
955
956 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
957
958 /* Calculate temporary vectorial force */
959 tx = _mm_mul_pd(fscal,dx13);
960 ty = _mm_mul_pd(fscal,dy13);
961 tz = _mm_mul_pd(fscal,dz13);
962
963 /* Update vectorial force */
964 fix1 = _mm_add_pd(fix1,tx);
965 fiy1 = _mm_add_pd(fiy1,ty);
966 fiz1 = _mm_add_pd(fiz1,tz);
967
968 fjx3 = _mm_add_pd(fjx3,tx);
969 fjy3 = _mm_add_pd(fjy3,ty);
970 fjz3 = _mm_add_pd(fjz3,tz);
971
972 /**************************
973 * CALCULATE INTERACTIONS *
974 **************************/
975
976 r21 = _mm_mul_pd(rsq21,rinv21);
977
978 /* EWALD ELECTROSTATICS */
979
980 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
981 ewrt = _mm_mul_pd(r21,ewtabscale);
982 ewitab = _mm_cvttpd_epi32(ewrt);
983 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
984 ewitab = _mm_slli_epi32(ewitab,2);
985 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
986 ewtabD = _mm_setzero_pd();
987 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
988 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
989 ewtabFn = _mm_setzero_pd();
990 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
991 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
992 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
993 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
994 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
995
996 /* Update potential sum for this i atom from the interaction with this j atom. */
997 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
998 velecsum = _mm_add_pd(velecsum,velec);
999
1000 fscal = felec;
1001
1002 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1003
1004 /* Calculate temporary vectorial force */
1005 tx = _mm_mul_pd(fscal,dx21);
1006 ty = _mm_mul_pd(fscal,dy21);
1007 tz = _mm_mul_pd(fscal,dz21);
1008
1009 /* Update vectorial force */
1010 fix2 = _mm_add_pd(fix2,tx);
1011 fiy2 = _mm_add_pd(fiy2,ty);
1012 fiz2 = _mm_add_pd(fiz2,tz);
1013
1014 fjx1 = _mm_add_pd(fjx1,tx);
1015 fjy1 = _mm_add_pd(fjy1,ty);
1016 fjz1 = _mm_add_pd(fjz1,tz);
1017
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1021
1022 r22 = _mm_mul_pd(rsq22,rinv22);
1023
1024 /* EWALD ELECTROSTATICS */
1025
1026 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1027 ewrt = _mm_mul_pd(r22,ewtabscale);
1028 ewitab = _mm_cvttpd_epi32(ewrt);
1029 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1030 ewitab = _mm_slli_epi32(ewitab,2);
1031 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1032 ewtabD = _mm_setzero_pd();
1033 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1034 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1035 ewtabFn = _mm_setzero_pd();
1036 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1037 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1038 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1039 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1040 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1041
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1044 velecsum = _mm_add_pd(velecsum,velec);
1045
1046 fscal = felec;
1047
1048 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1049
1050 /* Calculate temporary vectorial force */
1051 tx = _mm_mul_pd(fscal,dx22);
1052 ty = _mm_mul_pd(fscal,dy22);
1053 tz = _mm_mul_pd(fscal,dz22);
1054
1055 /* Update vectorial force */
1056 fix2 = _mm_add_pd(fix2,tx);
1057 fiy2 = _mm_add_pd(fiy2,ty);
1058 fiz2 = _mm_add_pd(fiz2,tz);
1059
1060 fjx2 = _mm_add_pd(fjx2,tx);
1061 fjy2 = _mm_add_pd(fjy2,ty);
1062 fjz2 = _mm_add_pd(fjz2,tz);
1063
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1067
1068 r23 = _mm_mul_pd(rsq23,rinv23);
1069
1070 /* EWALD ELECTROSTATICS */
1071
1072 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073 ewrt = _mm_mul_pd(r23,ewtabscale);
1074 ewitab = _mm_cvttpd_epi32(ewrt);
1075 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1076 ewitab = _mm_slli_epi32(ewitab,2);
1077 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1078 ewtabD = _mm_setzero_pd();
1079 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1080 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1081 ewtabFn = _mm_setzero_pd();
1082 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1083 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1084 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1085 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1086 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1087
1088 /* Update potential sum for this i atom from the interaction with this j atom. */
1089 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1090 velecsum = _mm_add_pd(velecsum,velec);
1091
1092 fscal = felec;
1093
1094 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1095
1096 /* Calculate temporary vectorial force */
1097 tx = _mm_mul_pd(fscal,dx23);
1098 ty = _mm_mul_pd(fscal,dy23);
1099 tz = _mm_mul_pd(fscal,dz23);
1100
1101 /* Update vectorial force */
1102 fix2 = _mm_add_pd(fix2,tx);
1103 fiy2 = _mm_add_pd(fiy2,ty);
1104 fiz2 = _mm_add_pd(fiz2,tz);
1105
1106 fjx3 = _mm_add_pd(fjx3,tx);
1107 fjy3 = _mm_add_pd(fjy3,ty);
1108 fjz3 = _mm_add_pd(fjz3,tz);
1109
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1113
1114 r31 = _mm_mul_pd(rsq31,rinv31);
1115
1116 /* EWALD ELECTROSTATICS */
1117
1118 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119 ewrt = _mm_mul_pd(r31,ewtabscale);
1120 ewitab = _mm_cvttpd_epi32(ewrt);
1121 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1122 ewitab = _mm_slli_epi32(ewitab,2);
1123 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1124 ewtabD = _mm_setzero_pd();
1125 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1126 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1127 ewtabFn = _mm_setzero_pd();
1128 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1129 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1130 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1131 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1132 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1133
1134 /* Update potential sum for this i atom from the interaction with this j atom. */
1135 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1136 velecsum = _mm_add_pd(velecsum,velec);
1137
1138 fscal = felec;
1139
1140 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1141
1142 /* Calculate temporary vectorial force */
1143 tx = _mm_mul_pd(fscal,dx31);
1144 ty = _mm_mul_pd(fscal,dy31);
1145 tz = _mm_mul_pd(fscal,dz31);
1146
1147 /* Update vectorial force */
1148 fix3 = _mm_add_pd(fix3,tx);
1149 fiy3 = _mm_add_pd(fiy3,ty);
1150 fiz3 = _mm_add_pd(fiz3,tz);
1151
1152 fjx1 = _mm_add_pd(fjx1,tx);
1153 fjy1 = _mm_add_pd(fjy1,ty);
1154 fjz1 = _mm_add_pd(fjz1,tz);
1155
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1159
1160 r32 = _mm_mul_pd(rsq32,rinv32);
1161
1162 /* EWALD ELECTROSTATICS */
1163
1164 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1165 ewrt = _mm_mul_pd(r32,ewtabscale);
1166 ewitab = _mm_cvttpd_epi32(ewrt);
1167 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1168 ewitab = _mm_slli_epi32(ewitab,2);
1169 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1170 ewtabD = _mm_setzero_pd();
1171 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1172 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1173 ewtabFn = _mm_setzero_pd();
1174 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1175 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1176 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1177 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1178 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1179
1180 /* Update potential sum for this i atom from the interaction with this j atom. */
1181 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1182 velecsum = _mm_add_pd(velecsum,velec);
1183
1184 fscal = felec;
1185
1186 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1187
1188 /* Calculate temporary vectorial force */
1189 tx = _mm_mul_pd(fscal,dx32);
1190 ty = _mm_mul_pd(fscal,dy32);
1191 tz = _mm_mul_pd(fscal,dz32);
1192
1193 /* Update vectorial force */
1194 fix3 = _mm_add_pd(fix3,tx);
1195 fiy3 = _mm_add_pd(fiy3,ty);
1196 fiz3 = _mm_add_pd(fiz3,tz);
1197
1198 fjx2 = _mm_add_pd(fjx2,tx);
1199 fjy2 = _mm_add_pd(fjy2,ty);
1200 fjz2 = _mm_add_pd(fjz2,tz);
1201
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1205
1206 r33 = _mm_mul_pd(rsq33,rinv33);
1207
1208 /* EWALD ELECTROSTATICS */
1209
1210 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1211 ewrt = _mm_mul_pd(r33,ewtabscale);
1212 ewitab = _mm_cvttpd_epi32(ewrt);
1213 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1214 ewitab = _mm_slli_epi32(ewitab,2);
1215 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1216 ewtabD = _mm_setzero_pd();
1217 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1218 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1219 ewtabFn = _mm_setzero_pd();
1220 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1221 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1222 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1223 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1224 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1225
1226 /* Update potential sum for this i atom from the interaction with this j atom. */
1227 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1228 velecsum = _mm_add_pd(velecsum,velec);
1229
1230 fscal = felec;
1231
1232 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1233
1234 /* Calculate temporary vectorial force */
1235 tx = _mm_mul_pd(fscal,dx33);
1236 ty = _mm_mul_pd(fscal,dy33);
1237 tz = _mm_mul_pd(fscal,dz33);
1238
1239 /* Update vectorial force */
1240 fix3 = _mm_add_pd(fix3,tx);
1241 fiy3 = _mm_add_pd(fiy3,ty);
1242 fiz3 = _mm_add_pd(fiz3,tz);
1243
1244 fjx3 = _mm_add_pd(fjx3,tx);
1245 fjy3 = _mm_add_pd(fjy3,ty);
1246 fjz3 = _mm_add_pd(fjz3,tz);
1247
1248 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1249
1250 /* Inner loop uses 404 flops */
1251 }
1252
1253 /* End of innermost loop */
1254
1255 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1256 f+i_coord_offset,fshift+i_shift_offset);
1257
1258 ggid = gid[iidx];
1259 /* Update potential energies */
1260 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1261 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1262
1263 /* Increment number of inner iterations */
1264 inneriter += j_index_end - j_index_start;
1265
1266 /* Outer loop uses 26 flops */
1267 }
1268
1269 /* Increment number of outer iterations */
1270 outeriter += nri;
1271
1272 /* Update outer/inner flops */
1273
1274 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*404);
1275 }
1276 /*
1277 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1278 * Electrostatics interaction: Ewald
1279 * VdW interaction: LennardJones
1280 * Geometry: Water4-Water4
1281 * Calculate force/pot: Force
1282 */
1283 void
1284 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_double
1285 (t_nblist * gmx_restrict nlist,
1286 rvec * gmx_restrict xx,
1287 rvec * gmx_restrict ff,
1288 t_forcerec * gmx_restrict fr,
1289 t_mdatoms * gmx_restrict mdatoms,
1290 nb_kernel_data_t * gmx_restrict kernel_data,
1291 t_nrnb * gmx_restrict nrnb)
1292 {
1293 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1294 * just 0 for non-waters.
1295 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1296 * jnr indices corresponding to data put in the four positions in the SIMD register.
1297 */
1298 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1299 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1300 int jnrA,jnrB;
1301 int j_coord_offsetA,j_coord_offsetB;
1302 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1303 real rcutoff_scalar;
1304 real *shiftvec,*fshift,*x,*f;
1305 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1306 int vdwioffset0;
1307 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1308 int vdwioffset1;
1309 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1310 int vdwioffset2;
1311 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1312 int vdwioffset3;
1313 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1314 int vdwjidx0A,vdwjidx0B;
1315 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1316 int vdwjidx1A,vdwjidx1B;
1317 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1318 int vdwjidx2A,vdwjidx2B;
1319 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1320 int vdwjidx3A,vdwjidx3B;
1321 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1322 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1323 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1324 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1325 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1326 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1327 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1328 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1329 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1330 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1331 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1332 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1333 real *charge;
1334 int nvdwtype;
1335 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1336 int *vdwtype;
1337 real *vdwparam;
1338 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1339 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1340 __m128i ewitab;
1341 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1342 real *ewtab;
1343 __m128d dummy_mask,cutoff_mask;
1344 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1345 __m128d one = _mm_set1_pd(1.0);
1346 __m128d two = _mm_set1_pd(2.0);
1347 x = xx[0];
1348 f = ff[0];
1349
1350 nri = nlist->nri;
1351 iinr = nlist->iinr;
1352 jindex = nlist->jindex;
1353 jjnr = nlist->jjnr;
1354 shiftidx = nlist->shift;
1355 gid = nlist->gid;
1356 shiftvec = fr->shift_vec[0];
1357 fshift = fr->fshift[0];
1358 facel = _mm_set1_pd(fr->epsfac);
1359 charge = mdatoms->chargeA;
1360 nvdwtype = fr->ntype;
1361 vdwparam = fr->nbfp;
1362 vdwtype = mdatoms->typeA;
1363
1364 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1365 ewtab = fr->ic->tabq_coul_F;
1366 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1367 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1368
1369 /* Setup water-specific parameters */
1370 inr = nlist->iinr[0];
1371 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1372 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1373 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1374 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1375
1376 jq1 = _mm_set1_pd(charge[inr+1]);
1377 jq2 = _mm_set1_pd(charge[inr+2]);
1378 jq3 = _mm_set1_pd(charge[inr+3]);
1379 vdwjidx0A = 2*vdwtype[inr+0];
1380 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1381 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1382 qq11 = _mm_mul_pd(iq1,jq1);
1383 qq12 = _mm_mul_pd(iq1,jq2);
1384 qq13 = _mm_mul_pd(iq1,jq3);
1385 qq21 = _mm_mul_pd(iq2,jq1);
1386 qq22 = _mm_mul_pd(iq2,jq2);
1387 qq23 = _mm_mul_pd(iq2,jq3);
1388 qq31 = _mm_mul_pd(iq3,jq1);
1389 qq32 = _mm_mul_pd(iq3,jq2);
1390 qq33 = _mm_mul_pd(iq3,jq3);
1391
1392 /* Avoid stupid compiler warnings */
1393 jnrA = jnrB = 0;
1394 j_coord_offsetA = 0;
1395 j_coord_offsetB = 0;
1396
1397 outeriter = 0;
1398 inneriter = 0;
1399
1400 /* Start outer loop over neighborlists */
1401 for(iidx=0; iidx<nri; iidx++)
1402 {
1403 /* Load shift vector for this list */
1404 i_shift_offset = DIM*shiftidx[iidx];
1405
1406 /* Load limits for loop over neighbors */
1407 j_index_start = jindex[iidx];
1408 j_index_end = jindex[iidx+1];
1409
1410 /* Get outer coordinate index */
1411 inr = iinr[iidx];
1412 i_coord_offset = DIM*inr;
1413
1414 /* Load i particle coords and add shift vector */
1415 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1416 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1417
1418 fix0 = _mm_setzero_pd();
1419 fiy0 = _mm_setzero_pd();
1420 fiz0 = _mm_setzero_pd();
1421 fix1 = _mm_setzero_pd();
1422 fiy1 = _mm_setzero_pd();
1423 fiz1 = _mm_setzero_pd();
1424 fix2 = _mm_setzero_pd();
1425 fiy2 = _mm_setzero_pd();
1426 fiz2 = _mm_setzero_pd();
1427 fix3 = _mm_setzero_pd();
1428 fiy3 = _mm_setzero_pd();
1429 fiz3 = _mm_setzero_pd();
1430
1431 /* Start inner kernel loop */
1432 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1433 {
1434
1435 /* Get j neighbor index, and coordinate index */
1436 jnrA = jjnr[jidx];
1437 jnrB = jjnr[jidx+1];
1438 j_coord_offsetA = DIM*jnrA;
1439 j_coord_offsetB = DIM*jnrB;
1440
1441 /* load j atom coordinates */
1442 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1443 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1444 &jy2,&jz2,&jx3,&jy3,&jz3);
1445
1446 /* Calculate displacement vector */
1447 dx00 = _mm_sub_pd(ix0,jx0);
1448 dy00 = _mm_sub_pd(iy0,jy0);
1449 dz00 = _mm_sub_pd(iz0,jz0);
1450 dx11 = _mm_sub_pd(ix1,jx1);
1451 dy11 = _mm_sub_pd(iy1,jy1);
1452 dz11 = _mm_sub_pd(iz1,jz1);
1453 dx12 = _mm_sub_pd(ix1,jx2);
1454 dy12 = _mm_sub_pd(iy1,jy2);
1455 dz12 = _mm_sub_pd(iz1,jz2);
1456 dx13 = _mm_sub_pd(ix1,jx3);
1457 dy13 = _mm_sub_pd(iy1,jy3);
1458 dz13 = _mm_sub_pd(iz1,jz3);
1459 dx21 = _mm_sub_pd(ix2,jx1);
1460 dy21 = _mm_sub_pd(iy2,jy1);
1461 dz21 = _mm_sub_pd(iz2,jz1);
1462 dx22 = _mm_sub_pd(ix2,jx2);
1463 dy22 = _mm_sub_pd(iy2,jy2);
1464 dz22 = _mm_sub_pd(iz2,jz2);
1465 dx23 = _mm_sub_pd(ix2,jx3);
1466 dy23 = _mm_sub_pd(iy2,jy3);
1467 dz23 = _mm_sub_pd(iz2,jz3);
1468 dx31 = _mm_sub_pd(ix3,jx1);
1469 dy31 = _mm_sub_pd(iy3,jy1);
1470 dz31 = _mm_sub_pd(iz3,jz1);
1471 dx32 = _mm_sub_pd(ix3,jx2);
1472 dy32 = _mm_sub_pd(iy3,jy2);
1473 dz32 = _mm_sub_pd(iz3,jz2);
1474 dx33 = _mm_sub_pd(ix3,jx3);
1475 dy33 = _mm_sub_pd(iy3,jy3);
1476 dz33 = _mm_sub_pd(iz3,jz3);
1477
1478 /* Calculate squared distance and things based on it */
1479 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1480 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1481 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1482 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1483 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1484 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1485 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1486 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1487 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1488 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1489
1490 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1491 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1492 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1493 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1494 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1495 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1496 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1497 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1498 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1499
1500 rinvsq00 = gmx_mm_inv_pd(rsq00);
1501 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1502 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1503 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1504 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1505 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1506 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1507 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1508 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1509 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1510
1511 fjx0 = _mm_setzero_pd();
1512 fjy0 = _mm_setzero_pd();
1513 fjz0 = _mm_setzero_pd();
1514 fjx1 = _mm_setzero_pd();
1515 fjy1 = _mm_setzero_pd();
1516 fjz1 = _mm_setzero_pd();
1517 fjx2 = _mm_setzero_pd();
1518 fjy2 = _mm_setzero_pd();
1519 fjz2 = _mm_setzero_pd();
1520 fjx3 = _mm_setzero_pd();
1521 fjy3 = _mm_setzero_pd();
1522 fjz3 = _mm_setzero_pd();
1523
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1527
1528 /* LENNARD-JONES DISPERSION/REPULSION */
1529
1530 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1531 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1532
1533 fscal = fvdw;
1534
1535 /* Calculate temporary vectorial force */
1536 tx = _mm_mul_pd(fscal,dx00);
1537 ty = _mm_mul_pd(fscal,dy00);
1538 tz = _mm_mul_pd(fscal,dz00);
1539
1540 /* Update vectorial force */
1541 fix0 = _mm_add_pd(fix0,tx);
1542 fiy0 = _mm_add_pd(fiy0,ty);
1543 fiz0 = _mm_add_pd(fiz0,tz);
1544
1545 fjx0 = _mm_add_pd(fjx0,tx);
1546 fjy0 = _mm_add_pd(fjy0,ty);
1547 fjz0 = _mm_add_pd(fjz0,tz);
1548
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1552
1553 r11 = _mm_mul_pd(rsq11,rinv11);
1554
1555 /* EWALD ELECTROSTATICS */
1556
1557 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1558 ewrt = _mm_mul_pd(r11,ewtabscale);
1559 ewitab = _mm_cvttpd_epi32(ewrt);
1560 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1561 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1562 &ewtabF,&ewtabFn);
1563 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1564 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1565
1566 fscal = felec;
1567
1568 /* Calculate temporary vectorial force */
1569 tx = _mm_mul_pd(fscal,dx11);
1570 ty = _mm_mul_pd(fscal,dy11);
1571 tz = _mm_mul_pd(fscal,dz11);
1572
1573 /* Update vectorial force */
1574 fix1 = _mm_add_pd(fix1,tx);
1575 fiy1 = _mm_add_pd(fiy1,ty);
1576 fiz1 = _mm_add_pd(fiz1,tz);
1577
1578 fjx1 = _mm_add_pd(fjx1,tx);
1579 fjy1 = _mm_add_pd(fjy1,ty);
1580 fjz1 = _mm_add_pd(fjz1,tz);
1581
1582 /**************************
1583 * CALCULATE INTERACTIONS *
1584 **************************/
1585
1586 r12 = _mm_mul_pd(rsq12,rinv12);
1587
1588 /* EWALD ELECTROSTATICS */
1589
1590 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1591 ewrt = _mm_mul_pd(r12,ewtabscale);
1592 ewitab = _mm_cvttpd_epi32(ewrt);
1593 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1594 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1595 &ewtabF,&ewtabFn);
1596 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1597 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1598
1599 fscal = felec;
1600
1601 /* Calculate temporary vectorial force */
1602 tx = _mm_mul_pd(fscal,dx12);
1603 ty = _mm_mul_pd(fscal,dy12);
1604 tz = _mm_mul_pd(fscal,dz12);
1605
1606 /* Update vectorial force */
1607 fix1 = _mm_add_pd(fix1,tx);
1608 fiy1 = _mm_add_pd(fiy1,ty);
1609 fiz1 = _mm_add_pd(fiz1,tz);
1610
1611 fjx2 = _mm_add_pd(fjx2,tx);
1612 fjy2 = _mm_add_pd(fjy2,ty);
1613 fjz2 = _mm_add_pd(fjz2,tz);
1614
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1618
1619 r13 = _mm_mul_pd(rsq13,rinv13);
1620
1621 /* EWALD ELECTROSTATICS */
1622
1623 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1624 ewrt = _mm_mul_pd(r13,ewtabscale);
1625 ewitab = _mm_cvttpd_epi32(ewrt);
1626 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1627 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1628 &ewtabF,&ewtabFn);
1629 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1630 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1631
1632 fscal = felec;
1633
1634 /* Calculate temporary vectorial force */
1635 tx = _mm_mul_pd(fscal,dx13);
1636 ty = _mm_mul_pd(fscal,dy13);
1637 tz = _mm_mul_pd(fscal,dz13);
1638
1639 /* Update vectorial force */
1640 fix1 = _mm_add_pd(fix1,tx);
1641 fiy1 = _mm_add_pd(fiy1,ty);
1642 fiz1 = _mm_add_pd(fiz1,tz);
1643
1644 fjx3 = _mm_add_pd(fjx3,tx);
1645 fjy3 = _mm_add_pd(fjy3,ty);
1646 fjz3 = _mm_add_pd(fjz3,tz);
1647
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1651
1652 r21 = _mm_mul_pd(rsq21,rinv21);
1653
1654 /* EWALD ELECTROSTATICS */
1655
1656 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1657 ewrt = _mm_mul_pd(r21,ewtabscale);
1658 ewitab = _mm_cvttpd_epi32(ewrt);
1659 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1660 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1661 &ewtabF,&ewtabFn);
1662 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1663 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1664
1665 fscal = felec;
1666
1667 /* Calculate temporary vectorial force */
1668 tx = _mm_mul_pd(fscal,dx21);
1669 ty = _mm_mul_pd(fscal,dy21);
1670 tz = _mm_mul_pd(fscal,dz21);
1671
1672 /* Update vectorial force */
1673 fix2 = _mm_add_pd(fix2,tx);
1674 fiy2 = _mm_add_pd(fiy2,ty);
1675 fiz2 = _mm_add_pd(fiz2,tz);
1676
1677 fjx1 = _mm_add_pd(fjx1,tx);
1678 fjy1 = _mm_add_pd(fjy1,ty);
1679 fjz1 = _mm_add_pd(fjz1,tz);
1680
1681 /**************************
1682 * CALCULATE INTERACTIONS *
1683 **************************/
1684
1685 r22 = _mm_mul_pd(rsq22,rinv22);
1686
1687 /* EWALD ELECTROSTATICS */
1688
1689 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690 ewrt = _mm_mul_pd(r22,ewtabscale);
1691 ewitab = _mm_cvttpd_epi32(ewrt);
1692 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1693 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1694 &ewtabF,&ewtabFn);
1695 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1696 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1697
1698 fscal = felec;
1699
1700 /* Calculate temporary vectorial force */
1701 tx = _mm_mul_pd(fscal,dx22);
1702 ty = _mm_mul_pd(fscal,dy22);
1703 tz = _mm_mul_pd(fscal,dz22);
1704
1705 /* Update vectorial force */
1706 fix2 = _mm_add_pd(fix2,tx);
1707 fiy2 = _mm_add_pd(fiy2,ty);
1708 fiz2 = _mm_add_pd(fiz2,tz);
1709
1710 fjx2 = _mm_add_pd(fjx2,tx);
1711 fjy2 = _mm_add_pd(fjy2,ty);
1712 fjz2 = _mm_add_pd(fjz2,tz);
1713
1714 /**************************
1715 * CALCULATE INTERACTIONS *
1716 **************************/
1717
1718 r23 = _mm_mul_pd(rsq23,rinv23);
1719
1720 /* EWALD ELECTROSTATICS */
1721
1722 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1723 ewrt = _mm_mul_pd(r23,ewtabscale);
1724 ewitab = _mm_cvttpd_epi32(ewrt);
1725 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1726 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1727 &ewtabF,&ewtabFn);
1728 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1729 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1730
1731 fscal = felec;
1732
1733 /* Calculate temporary vectorial force */
1734 tx = _mm_mul_pd(fscal,dx23);
1735 ty = _mm_mul_pd(fscal,dy23);
1736 tz = _mm_mul_pd(fscal,dz23);
1737
1738 /* Update vectorial force */
1739 fix2 = _mm_add_pd(fix2,tx);
1740 fiy2 = _mm_add_pd(fiy2,ty);
1741 fiz2 = _mm_add_pd(fiz2,tz);
1742
1743 fjx3 = _mm_add_pd(fjx3,tx);
1744 fjy3 = _mm_add_pd(fjy3,ty);
1745 fjz3 = _mm_add_pd(fjz3,tz);
1746
1747 /**************************
1748 * CALCULATE INTERACTIONS *
1749 **************************/
1750
1751 r31 = _mm_mul_pd(rsq31,rinv31);
1752
1753 /* EWALD ELECTROSTATICS */
1754
1755 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1756 ewrt = _mm_mul_pd(r31,ewtabscale);
1757 ewitab = _mm_cvttpd_epi32(ewrt);
1758 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1759 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1760 &ewtabF,&ewtabFn);
1761 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1762 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1763
1764 fscal = felec;
1765
1766 /* Calculate temporary vectorial force */
1767 tx = _mm_mul_pd(fscal,dx31);
1768 ty = _mm_mul_pd(fscal,dy31);
1769 tz = _mm_mul_pd(fscal,dz31);
1770
1771 /* Update vectorial force */
1772 fix3 = _mm_add_pd(fix3,tx);
1773 fiy3 = _mm_add_pd(fiy3,ty);
1774 fiz3 = _mm_add_pd(fiz3,tz);
1775
1776 fjx1 = _mm_add_pd(fjx1,tx);
1777 fjy1 = _mm_add_pd(fjy1,ty);
1778 fjz1 = _mm_add_pd(fjz1,tz);
1779
1780 /**************************
1781 * CALCULATE INTERACTIONS *
1782 **************************/
1783
1784 r32 = _mm_mul_pd(rsq32,rinv32);
1785
1786 /* EWALD ELECTROSTATICS */
1787
1788 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1789 ewrt = _mm_mul_pd(r32,ewtabscale);
1790 ewitab = _mm_cvttpd_epi32(ewrt);
1791 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1792 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1793 &ewtabF,&ewtabFn);
1794 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1795 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1796
1797 fscal = felec;
1798
1799 /* Calculate temporary vectorial force */
1800 tx = _mm_mul_pd(fscal,dx32);
1801 ty = _mm_mul_pd(fscal,dy32);
1802 tz = _mm_mul_pd(fscal,dz32);
1803
1804 /* Update vectorial force */
1805 fix3 = _mm_add_pd(fix3,tx);
1806 fiy3 = _mm_add_pd(fiy3,ty);
1807 fiz3 = _mm_add_pd(fiz3,tz);
1808
1809 fjx2 = _mm_add_pd(fjx2,tx);
1810 fjy2 = _mm_add_pd(fjy2,ty);
1811 fjz2 = _mm_add_pd(fjz2,tz);
1812
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1816
1817 r33 = _mm_mul_pd(rsq33,rinv33);
1818
1819 /* EWALD ELECTROSTATICS */
1820
1821 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1822 ewrt = _mm_mul_pd(r33,ewtabscale);
1823 ewitab = _mm_cvttpd_epi32(ewrt);
1824 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1825 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1826 &ewtabF,&ewtabFn);
1827 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1828 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1829
1830 fscal = felec;
1831
1832 /* Calculate temporary vectorial force */
1833 tx = _mm_mul_pd(fscal,dx33);
1834 ty = _mm_mul_pd(fscal,dy33);
1835 tz = _mm_mul_pd(fscal,dz33);
1836
1837 /* Update vectorial force */
1838 fix3 = _mm_add_pd(fix3,tx);
1839 fiy3 = _mm_add_pd(fiy3,ty);
1840 fiz3 = _mm_add_pd(fiz3,tz);
1841
1842 fjx3 = _mm_add_pd(fjx3,tx);
1843 fjy3 = _mm_add_pd(fjy3,ty);
1844 fjz3 = _mm_add_pd(fjz3,tz);
1845
1846 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);
1847
1848 /* Inner loop uses 354 flops */
1849 }
1850
1851 if(jidx<j_index_end)
1852 {
1853
1854 jnrA = jjnr[jidx];
1855 j_coord_offsetA = DIM*jnrA;
1856
1857 /* load j atom coordinates */
1858 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1859 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1860 &jy2,&jz2,&jx3,&jy3,&jz3);
1861
1862 /* Calculate displacement vector */
1863 dx00 = _mm_sub_pd(ix0,jx0);
1864 dy00 = _mm_sub_pd(iy0,jy0);
1865 dz00 = _mm_sub_pd(iz0,jz0);
1866 dx11 = _mm_sub_pd(ix1,jx1);
1867 dy11 = _mm_sub_pd(iy1,jy1);
1868 dz11 = _mm_sub_pd(iz1,jz1);
1869 dx12 = _mm_sub_pd(ix1,jx2);
1870 dy12 = _mm_sub_pd(iy1,jy2);
1871 dz12 = _mm_sub_pd(iz1,jz2);
1872 dx13 = _mm_sub_pd(ix1,jx3);
1873 dy13 = _mm_sub_pd(iy1,jy3);
1874 dz13 = _mm_sub_pd(iz1,jz3);
1875 dx21 = _mm_sub_pd(ix2,jx1);
1876 dy21 = _mm_sub_pd(iy2,jy1);
1877 dz21 = _mm_sub_pd(iz2,jz1);
1878 dx22 = _mm_sub_pd(ix2,jx2);
1879 dy22 = _mm_sub_pd(iy2,jy2);
1880 dz22 = _mm_sub_pd(iz2,jz2);
1881 dx23 = _mm_sub_pd(ix2,jx3);
1882 dy23 = _mm_sub_pd(iy2,jy3);
1883 dz23 = _mm_sub_pd(iz2,jz3);
1884 dx31 = _mm_sub_pd(ix3,jx1);
1885 dy31 = _mm_sub_pd(iy3,jy1);
1886 dz31 = _mm_sub_pd(iz3,jz1);
1887 dx32 = _mm_sub_pd(ix3,jx2);
1888 dy32 = _mm_sub_pd(iy3,jy2);
1889 dz32 = _mm_sub_pd(iz3,jz2);
1890 dx33 = _mm_sub_pd(ix3,jx3);
1891 dy33 = _mm_sub_pd(iy3,jy3);
1892 dz33 = _mm_sub_pd(iz3,jz3);
1893
1894 /* Calculate squared distance and things based on it */
1895 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1896 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1897 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1898 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1899 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1900 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1901 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1902 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1903 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1904 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1905
1906 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1907 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1908 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1909 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1910 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1911 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1912 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1913 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1914 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1915
1916 rinvsq00 = gmx_mm_inv_pd(rsq00);
1917 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1918 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1919 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1920 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1921 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1922 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1923 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1924 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1925 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1926
1927 fjx0 = _mm_setzero_pd();
1928 fjy0 = _mm_setzero_pd();
1929 fjz0 = _mm_setzero_pd();
1930 fjx1 = _mm_setzero_pd();
1931 fjy1 = _mm_setzero_pd();
1932 fjz1 = _mm_setzero_pd();
1933 fjx2 = _mm_setzero_pd();
1934 fjy2 = _mm_setzero_pd();
1935 fjz2 = _mm_setzero_pd();
1936 fjx3 = _mm_setzero_pd();
1937 fjy3 = _mm_setzero_pd();
1938 fjz3 = _mm_setzero_pd();
1939
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1943
1944 /* LENNARD-JONES DISPERSION/REPULSION */
1945
1946 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1947 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1948
1949 fscal = fvdw;
1950
1951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1952
1953 /* Calculate temporary vectorial force */
1954 tx = _mm_mul_pd(fscal,dx00);
1955 ty = _mm_mul_pd(fscal,dy00);
1956 tz = _mm_mul_pd(fscal,dz00);
1957
1958 /* Update vectorial force */
1959 fix0 = _mm_add_pd(fix0,tx);
1960 fiy0 = _mm_add_pd(fiy0,ty);
1961 fiz0 = _mm_add_pd(fiz0,tz);
1962
1963 fjx0 = _mm_add_pd(fjx0,tx);
1964 fjy0 = _mm_add_pd(fjy0,ty);
1965 fjz0 = _mm_add_pd(fjz0,tz);
1966
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1970
1971 r11 = _mm_mul_pd(rsq11,rinv11);
1972
1973 /* EWALD ELECTROSTATICS */
1974
1975 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1976 ewrt = _mm_mul_pd(r11,ewtabscale);
1977 ewitab = _mm_cvttpd_epi32(ewrt);
1978 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1979 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1980 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1981 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1982
1983 fscal = felec;
1984
1985 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1986
1987 /* Calculate temporary vectorial force */
1988 tx = _mm_mul_pd(fscal,dx11);
1989 ty = _mm_mul_pd(fscal,dy11);
1990 tz = _mm_mul_pd(fscal,dz11);
1991
1992 /* Update vectorial force */
1993 fix1 = _mm_add_pd(fix1,tx);
1994 fiy1 = _mm_add_pd(fiy1,ty);
1995 fiz1 = _mm_add_pd(fiz1,tz);
1996
1997 fjx1 = _mm_add_pd(fjx1,tx);
1998 fjy1 = _mm_add_pd(fjy1,ty);
1999 fjz1 = _mm_add_pd(fjz1,tz);
2000
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2004
2005 r12 = _mm_mul_pd(rsq12,rinv12);
2006
2007 /* EWALD ELECTROSTATICS */
2008
2009 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2010 ewrt = _mm_mul_pd(r12,ewtabscale);
2011 ewitab = _mm_cvttpd_epi32(ewrt);
2012 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2013 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2014 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2015 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2016
2017 fscal = felec;
2018
2019 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2020
2021 /* Calculate temporary vectorial force */
2022 tx = _mm_mul_pd(fscal,dx12);
2023 ty = _mm_mul_pd(fscal,dy12);
2024 tz = _mm_mul_pd(fscal,dz12);
2025
2026 /* Update vectorial force */
2027 fix1 = _mm_add_pd(fix1,tx);
2028 fiy1 = _mm_add_pd(fiy1,ty);
2029 fiz1 = _mm_add_pd(fiz1,tz);
2030
2031 fjx2 = _mm_add_pd(fjx2,tx);
2032 fjy2 = _mm_add_pd(fjy2,ty);
2033 fjz2 = _mm_add_pd(fjz2,tz);
2034
2035 /**************************
2036 * CALCULATE INTERACTIONS *
2037 **************************/
2038
2039 r13 = _mm_mul_pd(rsq13,rinv13);
2040
2041 /* EWALD ELECTROSTATICS */
2042
2043 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2044 ewrt = _mm_mul_pd(r13,ewtabscale);
2045 ewitab = _mm_cvttpd_epi32(ewrt);
2046 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2047 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2048 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2049 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2050
2051 fscal = felec;
2052
2053 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2054
2055 /* Calculate temporary vectorial force */
2056 tx = _mm_mul_pd(fscal,dx13);
2057 ty = _mm_mul_pd(fscal,dy13);
2058 tz = _mm_mul_pd(fscal,dz13);
2059
2060 /* Update vectorial force */
2061 fix1 = _mm_add_pd(fix1,tx);
2062 fiy1 = _mm_add_pd(fiy1,ty);
2063 fiz1 = _mm_add_pd(fiz1,tz);
2064
2065 fjx3 = _mm_add_pd(fjx3,tx);
2066 fjy3 = _mm_add_pd(fjy3,ty);
2067 fjz3 = _mm_add_pd(fjz3,tz);
2068
2069 /**************************
2070 * CALCULATE INTERACTIONS *
2071 **************************/
2072
2073 r21 = _mm_mul_pd(rsq21,rinv21);
2074
2075 /* EWALD ELECTROSTATICS */
2076
2077 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2078 ewrt = _mm_mul_pd(r21,ewtabscale);
2079 ewitab = _mm_cvttpd_epi32(ewrt);
2080 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2081 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2082 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2083 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2084
2085 fscal = felec;
2086
2087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2088
2089 /* Calculate temporary vectorial force */
2090 tx = _mm_mul_pd(fscal,dx21);
2091 ty = _mm_mul_pd(fscal,dy21);
2092 tz = _mm_mul_pd(fscal,dz21);
2093
2094 /* Update vectorial force */
2095 fix2 = _mm_add_pd(fix2,tx);
2096 fiy2 = _mm_add_pd(fiy2,ty);
2097 fiz2 = _mm_add_pd(fiz2,tz);
2098
2099 fjx1 = _mm_add_pd(fjx1,tx);
2100 fjy1 = _mm_add_pd(fjy1,ty);
2101 fjz1 = _mm_add_pd(fjz1,tz);
2102
2103 /**************************
2104 * CALCULATE INTERACTIONS *
2105 **************************/
2106
2107 r22 = _mm_mul_pd(rsq22,rinv22);
2108
2109 /* EWALD ELECTROSTATICS */
2110
2111 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112 ewrt = _mm_mul_pd(r22,ewtabscale);
2113 ewitab = _mm_cvttpd_epi32(ewrt);
2114 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2115 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2116 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2117 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2118
2119 fscal = felec;
2120
2121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2122
2123 /* Calculate temporary vectorial force */
2124 tx = _mm_mul_pd(fscal,dx22);
2125 ty = _mm_mul_pd(fscal,dy22);
2126 tz = _mm_mul_pd(fscal,dz22);
2127
2128 /* Update vectorial force */
2129 fix2 = _mm_add_pd(fix2,tx);
2130 fiy2 = _mm_add_pd(fiy2,ty);
2131 fiz2 = _mm_add_pd(fiz2,tz);
2132
2133 fjx2 = _mm_add_pd(fjx2,tx);
2134 fjy2 = _mm_add_pd(fjy2,ty);
2135 fjz2 = _mm_add_pd(fjz2,tz);
2136
2137 /**************************
2138 * CALCULATE INTERACTIONS *
2139 **************************/
2140
2141 r23 = _mm_mul_pd(rsq23,rinv23);
2142
2143 /* EWALD ELECTROSTATICS */
2144
2145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2146 ewrt = _mm_mul_pd(r23,ewtabscale);
2147 ewitab = _mm_cvttpd_epi32(ewrt);
2148 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2149 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2150 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2151 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2152
2153 fscal = felec;
2154
2155 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2156
2157 /* Calculate temporary vectorial force */
2158 tx = _mm_mul_pd(fscal,dx23);
2159 ty = _mm_mul_pd(fscal,dy23);
2160 tz = _mm_mul_pd(fscal,dz23);
2161
2162 /* Update vectorial force */
2163 fix2 = _mm_add_pd(fix2,tx);
2164 fiy2 = _mm_add_pd(fiy2,ty);
2165 fiz2 = _mm_add_pd(fiz2,tz);
2166
2167 fjx3 = _mm_add_pd(fjx3,tx);
2168 fjy3 = _mm_add_pd(fjy3,ty);
2169 fjz3 = _mm_add_pd(fjz3,tz);
2170
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2174
2175 r31 = _mm_mul_pd(rsq31,rinv31);
2176
2177 /* EWALD ELECTROSTATICS */
2178
2179 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2180 ewrt = _mm_mul_pd(r31,ewtabscale);
2181 ewitab = _mm_cvttpd_epi32(ewrt);
2182 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2183 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2184 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2185 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2186
2187 fscal = felec;
2188
2189 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2190
2191 /* Calculate temporary vectorial force */
2192 tx = _mm_mul_pd(fscal,dx31);
2193 ty = _mm_mul_pd(fscal,dy31);
2194 tz = _mm_mul_pd(fscal,dz31);
2195
2196 /* Update vectorial force */
2197 fix3 = _mm_add_pd(fix3,tx);
2198 fiy3 = _mm_add_pd(fiy3,ty);
2199 fiz3 = _mm_add_pd(fiz3,tz);
2200
2201 fjx1 = _mm_add_pd(fjx1,tx);
2202 fjy1 = _mm_add_pd(fjy1,ty);
2203 fjz1 = _mm_add_pd(fjz1,tz);
2204
2205 /**************************
2206 * CALCULATE INTERACTIONS *
2207 **************************/
2208
2209 r32 = _mm_mul_pd(rsq32,rinv32);
2210
2211 /* EWALD ELECTROSTATICS */
2212
2213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2214 ewrt = _mm_mul_pd(r32,ewtabscale);
2215 ewitab = _mm_cvttpd_epi32(ewrt);
2216 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2217 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2218 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2219 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2220
2221 fscal = felec;
2222
2223 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2224
2225 /* Calculate temporary vectorial force */
2226 tx = _mm_mul_pd(fscal,dx32);
2227 ty = _mm_mul_pd(fscal,dy32);
2228 tz = _mm_mul_pd(fscal,dz32);
2229
2230 /* Update vectorial force */
2231 fix3 = _mm_add_pd(fix3,tx);
2232 fiy3 = _mm_add_pd(fiy3,ty);
2233 fiz3 = _mm_add_pd(fiz3,tz);
2234
2235 fjx2 = _mm_add_pd(fjx2,tx);
2236 fjy2 = _mm_add_pd(fjy2,ty);
2237 fjz2 = _mm_add_pd(fjz2,tz);
2238
2239 /**************************
2240 * CALCULATE INTERACTIONS *
2241 **************************/
2242
2243 r33 = _mm_mul_pd(rsq33,rinv33);
2244
2245 /* EWALD ELECTROSTATICS */
2246
2247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2248 ewrt = _mm_mul_pd(r33,ewtabscale);
2249 ewitab = _mm_cvttpd_epi32(ewrt);
2250 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2251 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2252 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2253 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2254
2255 fscal = felec;
2256
2257 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2258
2259 /* Calculate temporary vectorial force */
2260 tx = _mm_mul_pd(fscal,dx33);
2261 ty = _mm_mul_pd(fscal,dy33);
2262 tz = _mm_mul_pd(fscal,dz33);
2263
2264 /* Update vectorial force */
2265 fix3 = _mm_add_pd(fix3,tx);
2266 fiy3 = _mm_add_pd(fiy3,ty);
2267 fiz3 = _mm_add_pd(fiz3,tz);
2268
2269 fjx3 = _mm_add_pd(fjx3,tx);
2270 fjy3 = _mm_add_pd(fjy3,ty);
2271 fjz3 = _mm_add_pd(fjz3,tz);
2272
2273 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2274
2275 /* Inner loop uses 354 flops */
2276 }
2277
2278 /* End of innermost loop */
2279
2280 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2281 f+i_coord_offset,fshift+i_shift_offset);
2282
2283 /* Increment number of inner iterations */
2284 inneriter += j_index_end - j_index_start;
2285
2286 /* Outer loop uses 24 flops */
2287 }
2288
2289 /* Increment number of outer iterations */
2290 outeriter += nri;
2291
2292 /* Update outer/inner flops */
2293
2294 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*354);
2295 }
The ultimate molecular dynamics simulation package