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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_sse2_single.c
blob0668a161b0a06a4b072eb5fe21f681c1375c0148
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse2_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse2_single
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwioffset3;
89 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 real *charge;
98 int nvdwtype;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 int *vdwtype;
101 real *vdwparam;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128i vfitab;
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 real *vftab;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
112 x = xx[0];
113 f = ff[0];
114
115 nri = nlist->nri;
116 iinr = nlist->iinr;
117 jindex = nlist->jindex;
118 jjnr = nlist->jjnr;
119 shiftidx = nlist->shift;
120 gid = nlist->gid;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->ic->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
126 vdwparam = fr->nbfp;
127 vdwtype = mdatoms->typeA;
128
129 vftab = kernel_data->table_elec_vdw->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
131
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
135 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
136 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
141 j_coord_offsetA = 0;
142 j_coord_offsetB = 0;
143 j_coord_offsetC = 0;
144 j_coord_offsetD = 0;
145
146 outeriter = 0;
147 inneriter = 0;
148
149 for(iidx=0;iidx<4*DIM;iidx++)
150 {
151 scratch[iidx] = 0.0;
152 }
153
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
156 {
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
159
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
163
164 /* Get outer coordinate index */
165 inr = iinr[iidx];
166 i_coord_offset = DIM*inr;
167
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
171
172 fix0 = _mm_setzero_ps();
173 fiy0 = _mm_setzero_ps();
174 fiz0 = _mm_setzero_ps();
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
181 fix3 = _mm_setzero_ps();
182 fiy3 = _mm_setzero_ps();
183 fiz3 = _mm_setzero_ps();
184
185 /* Reset potential sums */
186 velecsum = _mm_setzero_ps();
187 vvdwsum = _mm_setzero_ps();
188
189 /* Start inner kernel loop */
190 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 {
192
193 /* Get j neighbor index, and coordinate index */
194 jnrA = jjnr[jidx];
195 jnrB = jjnr[jidx+1];
196 jnrC = jjnr[jidx+2];
197 jnrD = jjnr[jidx+3];
198 j_coord_offsetA = DIM*jnrA;
199 j_coord_offsetB = DIM*jnrB;
200 j_coord_offsetC = DIM*jnrC;
201 j_coord_offsetD = DIM*jnrD;
202
203 /* load j atom coordinates */
204 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
206 &jx0,&jy0,&jz0);
207
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_ps(ix0,jx0);
210 dy00 = _mm_sub_ps(iy0,jy0);
211 dz00 = _mm_sub_ps(iz0,jz0);
212 dx10 = _mm_sub_ps(ix1,jx0);
213 dy10 = _mm_sub_ps(iy1,jy0);
214 dz10 = _mm_sub_ps(iz1,jz0);
215 dx20 = _mm_sub_ps(ix2,jx0);
216 dy20 = _mm_sub_ps(iy2,jy0);
217 dz20 = _mm_sub_ps(iz2,jz0);
218 dx30 = _mm_sub_ps(ix3,jx0);
219 dy30 = _mm_sub_ps(iy3,jy0);
220 dz30 = _mm_sub_ps(iz3,jz0);
221
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
224 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
225 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
226 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
227
228 rinv00 = sse2_invsqrt_f(rsq00);
229 rinv10 = sse2_invsqrt_f(rsq10);
230 rinv20 = sse2_invsqrt_f(rsq20);
231 rinv30 = sse2_invsqrt_f(rsq30);
232
233 /* Load parameters for j particles */
234 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
235 charge+jnrC+0,charge+jnrD+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
238 vdwjidx0C = 2*vdwtype[jnrC+0];
239 vdwjidx0D = 2*vdwtype[jnrD+0];
240
241 fjx0 = _mm_setzero_ps();
242 fjy0 = _mm_setzero_ps();
243 fjz0 = _mm_setzero_ps();
244
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
248
249 r00 = _mm_mul_ps(rsq00,rinv00);
250
251 /* Compute parameters for interactions between i and j atoms */
252 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,
254 vdwparam+vdwioffset0+vdwjidx0C,
255 vdwparam+vdwioffset0+vdwjidx0D,
256 &c6_00,&c12_00);
257
258 /* Calculate table index by multiplying r with table scale and truncate to integer */
259 rt = _mm_mul_ps(r00,vftabscale);
260 vfitab = _mm_cvttps_epi32(rt);
261 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
262 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
263
264 /* CUBIC SPLINE TABLE DISPERSION */
265 vfitab = _mm_add_epi32(vfitab,ifour);
266 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
267 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
268 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
269 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
270 _MM_TRANSPOSE4_PS(Y,F,G,H);
271 Heps = _mm_mul_ps(vfeps,H);
272 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
273 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
274 vvdw6 = _mm_mul_ps(c6_00,VV);
275 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
276 fvdw6 = _mm_mul_ps(c6_00,FF);
277
278 /* CUBIC SPLINE TABLE REPULSION */
279 vfitab = _mm_add_epi32(vfitab,ifour);
280 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
281 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
282 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
283 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
284 _MM_TRANSPOSE4_PS(Y,F,G,H);
285 Heps = _mm_mul_ps(vfeps,H);
286 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
287 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
288 vvdw12 = _mm_mul_ps(c12_00,VV);
289 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
290 fvdw12 = _mm_mul_ps(c12_00,FF);
291 vvdw = _mm_add_ps(vvdw12,vvdw6);
292 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
293
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
296
297 fscal = fvdw;
298
299 /* Calculate temporary vectorial force */
300 tx = _mm_mul_ps(fscal,dx00);
301 ty = _mm_mul_ps(fscal,dy00);
302 tz = _mm_mul_ps(fscal,dz00);
303
304 /* Update vectorial force */
305 fix0 = _mm_add_ps(fix0,tx);
306 fiy0 = _mm_add_ps(fiy0,ty);
307 fiz0 = _mm_add_ps(fiz0,tz);
308
309 fjx0 = _mm_add_ps(fjx0,tx);
310 fjy0 = _mm_add_ps(fjy0,ty);
311 fjz0 = _mm_add_ps(fjz0,tz);
312
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
316
317 r10 = _mm_mul_ps(rsq10,rinv10);
318
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm_mul_ps(iq1,jq0);
321
322 /* Calculate table index by multiplying r with table scale and truncate to integer */
323 rt = _mm_mul_ps(r10,vftabscale);
324 vfitab = _mm_cvttps_epi32(rt);
325 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
326 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
327
328 /* CUBIC SPLINE TABLE ELECTROSTATICS */
329 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
330 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
331 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
332 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
333 _MM_TRANSPOSE4_PS(Y,F,G,H);
334 Heps = _mm_mul_ps(vfeps,H);
335 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
336 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
337 velec = _mm_mul_ps(qq10,VV);
338 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
339 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
340
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_ps(velecsum,velec);
343
344 fscal = felec;
345
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx10);
348 ty = _mm_mul_ps(fscal,dy10);
349 tz = _mm_mul_ps(fscal,dz10);
350
351 /* Update vectorial force */
352 fix1 = _mm_add_ps(fix1,tx);
353 fiy1 = _mm_add_ps(fiy1,ty);
354 fiz1 = _mm_add_ps(fiz1,tz);
355
356 fjx0 = _mm_add_ps(fjx0,tx);
357 fjy0 = _mm_add_ps(fjy0,ty);
358 fjz0 = _mm_add_ps(fjz0,tz);
359
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
363
364 r20 = _mm_mul_ps(rsq20,rinv20);
365
366 /* Compute parameters for interactions between i and j atoms */
367 qq20 = _mm_mul_ps(iq2,jq0);
368
369 /* Calculate table index by multiplying r with table scale and truncate to integer */
370 rt = _mm_mul_ps(r20,vftabscale);
371 vfitab = _mm_cvttps_epi32(rt);
372 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
373 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
374
375 /* CUBIC SPLINE TABLE ELECTROSTATICS */
376 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
377 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
378 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
379 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
380 _MM_TRANSPOSE4_PS(Y,F,G,H);
381 Heps = _mm_mul_ps(vfeps,H);
382 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
383 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
384 velec = _mm_mul_ps(qq20,VV);
385 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
386 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
387
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 velecsum = _mm_add_ps(velecsum,velec);
390
391 fscal = felec;
392
393 /* Calculate temporary vectorial force */
394 tx = _mm_mul_ps(fscal,dx20);
395 ty = _mm_mul_ps(fscal,dy20);
396 tz = _mm_mul_ps(fscal,dz20);
397
398 /* Update vectorial force */
399 fix2 = _mm_add_ps(fix2,tx);
400 fiy2 = _mm_add_ps(fiy2,ty);
401 fiz2 = _mm_add_ps(fiz2,tz);
402
403 fjx0 = _mm_add_ps(fjx0,tx);
404 fjy0 = _mm_add_ps(fjy0,ty);
405 fjz0 = _mm_add_ps(fjz0,tz);
406
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
410
411 r30 = _mm_mul_ps(rsq30,rinv30);
412
413 /* Compute parameters for interactions between i and j atoms */
414 qq30 = _mm_mul_ps(iq3,jq0);
415
416 /* Calculate table index by multiplying r with table scale and truncate to integer */
417 rt = _mm_mul_ps(r30,vftabscale);
418 vfitab = _mm_cvttps_epi32(rt);
419 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
420 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
421
422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
423 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
424 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
425 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
426 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
427 _MM_TRANSPOSE4_PS(Y,F,G,H);
428 Heps = _mm_mul_ps(vfeps,H);
429 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
430 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
431 velec = _mm_mul_ps(qq30,VV);
432 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
433 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
434
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm_add_ps(velecsum,velec);
437
438 fscal = felec;
439
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_ps(fscal,dx30);
442 ty = _mm_mul_ps(fscal,dy30);
443 tz = _mm_mul_ps(fscal,dz30);
444
445 /* Update vectorial force */
446 fix3 = _mm_add_ps(fix3,tx);
447 fiy3 = _mm_add_ps(fiy3,ty);
448 fiz3 = _mm_add_ps(fiz3,tz);
449
450 fjx0 = _mm_add_ps(fjx0,tx);
451 fjy0 = _mm_add_ps(fjy0,ty);
452 fjz0 = _mm_add_ps(fjz0,tz);
453
454 fjptrA = f+j_coord_offsetA;
455 fjptrB = f+j_coord_offsetB;
456 fjptrC = f+j_coord_offsetC;
457 fjptrD = f+j_coord_offsetD;
458
459 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
460
461 /* Inner loop uses 185 flops */
462 }
463
464 if(jidx<j_index_end)
465 {
466
467 /* Get j neighbor index, and coordinate index */
468 jnrlistA = jjnr[jidx];
469 jnrlistB = jjnr[jidx+1];
470 jnrlistC = jjnr[jidx+2];
471 jnrlistD = jjnr[jidx+3];
472 /* Sign of each element will be negative for non-real atoms.
473 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
474 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
475 */
476 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
477 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
478 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
479 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
480 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
481 j_coord_offsetA = DIM*jnrA;
482 j_coord_offsetB = DIM*jnrB;
483 j_coord_offsetC = DIM*jnrC;
484 j_coord_offsetD = DIM*jnrD;
485
486 /* load j atom coordinates */
487 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
488 x+j_coord_offsetC,x+j_coord_offsetD,
489 &jx0,&jy0,&jz0);
490
491 /* Calculate displacement vector */
492 dx00 = _mm_sub_ps(ix0,jx0);
493 dy00 = _mm_sub_ps(iy0,jy0);
494 dz00 = _mm_sub_ps(iz0,jz0);
495 dx10 = _mm_sub_ps(ix1,jx0);
496 dy10 = _mm_sub_ps(iy1,jy0);
497 dz10 = _mm_sub_ps(iz1,jz0);
498 dx20 = _mm_sub_ps(ix2,jx0);
499 dy20 = _mm_sub_ps(iy2,jy0);
500 dz20 = _mm_sub_ps(iz2,jz0);
501 dx30 = _mm_sub_ps(ix3,jx0);
502 dy30 = _mm_sub_ps(iy3,jy0);
503 dz30 = _mm_sub_ps(iz3,jz0);
504
505 /* Calculate squared distance and things based on it */
506 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
507 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
508 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
509 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
510
511 rinv00 = sse2_invsqrt_f(rsq00);
512 rinv10 = sse2_invsqrt_f(rsq10);
513 rinv20 = sse2_invsqrt_f(rsq20);
514 rinv30 = sse2_invsqrt_f(rsq30);
515
516 /* Load parameters for j particles */
517 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
518 charge+jnrC+0,charge+jnrD+0);
519 vdwjidx0A = 2*vdwtype[jnrA+0];
520 vdwjidx0B = 2*vdwtype[jnrB+0];
521 vdwjidx0C = 2*vdwtype[jnrC+0];
522 vdwjidx0D = 2*vdwtype[jnrD+0];
523
524 fjx0 = _mm_setzero_ps();
525 fjy0 = _mm_setzero_ps();
526 fjz0 = _mm_setzero_ps();
527
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
531
532 r00 = _mm_mul_ps(rsq00,rinv00);
533 r00 = _mm_andnot_ps(dummy_mask,r00);
534
535 /* Compute parameters for interactions between i and j atoms */
536 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
537 vdwparam+vdwioffset0+vdwjidx0B,
538 vdwparam+vdwioffset0+vdwjidx0C,
539 vdwparam+vdwioffset0+vdwjidx0D,
540 &c6_00,&c12_00);
541
542 /* Calculate table index by multiplying r with table scale and truncate to integer */
543 rt = _mm_mul_ps(r00,vftabscale);
544 vfitab = _mm_cvttps_epi32(rt);
545 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
546 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
547
548 /* CUBIC SPLINE TABLE DISPERSION */
549 vfitab = _mm_add_epi32(vfitab,ifour);
550 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
551 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
552 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
553 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
554 _MM_TRANSPOSE4_PS(Y,F,G,H);
555 Heps = _mm_mul_ps(vfeps,H);
556 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
557 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
558 vvdw6 = _mm_mul_ps(c6_00,VV);
559 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
560 fvdw6 = _mm_mul_ps(c6_00,FF);
561
562 /* CUBIC SPLINE TABLE REPULSION */
563 vfitab = _mm_add_epi32(vfitab,ifour);
564 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
565 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
566 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
567 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
568 _MM_TRANSPOSE4_PS(Y,F,G,H);
569 Heps = _mm_mul_ps(vfeps,H);
570 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
571 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
572 vvdw12 = _mm_mul_ps(c12_00,VV);
573 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
574 fvdw12 = _mm_mul_ps(c12_00,FF);
575 vvdw = _mm_add_ps(vvdw12,vvdw6);
576 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
577
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
580 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
581
582 fscal = fvdw;
583
584 fscal = _mm_andnot_ps(dummy_mask,fscal);
585
586 /* Calculate temporary vectorial force */
587 tx = _mm_mul_ps(fscal,dx00);
588 ty = _mm_mul_ps(fscal,dy00);
589 tz = _mm_mul_ps(fscal,dz00);
590
591 /* Update vectorial force */
592 fix0 = _mm_add_ps(fix0,tx);
593 fiy0 = _mm_add_ps(fiy0,ty);
594 fiz0 = _mm_add_ps(fiz0,tz);
595
596 fjx0 = _mm_add_ps(fjx0,tx);
597 fjy0 = _mm_add_ps(fjy0,ty);
598 fjz0 = _mm_add_ps(fjz0,tz);
599
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
603
604 r10 = _mm_mul_ps(rsq10,rinv10);
605 r10 = _mm_andnot_ps(dummy_mask,r10);
606
607 /* Compute parameters for interactions between i and j atoms */
608 qq10 = _mm_mul_ps(iq1,jq0);
609
610 /* Calculate table index by multiplying r with table scale and truncate to integer */
611 rt = _mm_mul_ps(r10,vftabscale);
612 vfitab = _mm_cvttps_epi32(rt);
613 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
614 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
615
616 /* CUBIC SPLINE TABLE ELECTROSTATICS */
617 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
618 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
619 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
620 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
621 _MM_TRANSPOSE4_PS(Y,F,G,H);
622 Heps = _mm_mul_ps(vfeps,H);
623 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
624 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
625 velec = _mm_mul_ps(qq10,VV);
626 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
627 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
628
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_andnot_ps(dummy_mask,velec);
631 velecsum = _mm_add_ps(velecsum,velec);
632
633 fscal = felec;
634
635 fscal = _mm_andnot_ps(dummy_mask,fscal);
636
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_ps(fscal,dx10);
639 ty = _mm_mul_ps(fscal,dy10);
640 tz = _mm_mul_ps(fscal,dz10);
641
642 /* Update vectorial force */
643 fix1 = _mm_add_ps(fix1,tx);
644 fiy1 = _mm_add_ps(fiy1,ty);
645 fiz1 = _mm_add_ps(fiz1,tz);
646
647 fjx0 = _mm_add_ps(fjx0,tx);
648 fjy0 = _mm_add_ps(fjy0,ty);
649 fjz0 = _mm_add_ps(fjz0,tz);
650
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
654
655 r20 = _mm_mul_ps(rsq20,rinv20);
656 r20 = _mm_andnot_ps(dummy_mask,r20);
657
658 /* Compute parameters for interactions between i and j atoms */
659 qq20 = _mm_mul_ps(iq2,jq0);
660
661 /* Calculate table index by multiplying r with table scale and truncate to integer */
662 rt = _mm_mul_ps(r20,vftabscale);
663 vfitab = _mm_cvttps_epi32(rt);
664 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
665 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
666
667 /* CUBIC SPLINE TABLE ELECTROSTATICS */
668 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
669 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
670 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
671 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
672 _MM_TRANSPOSE4_PS(Y,F,G,H);
673 Heps = _mm_mul_ps(vfeps,H);
674 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
675 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
676 velec = _mm_mul_ps(qq20,VV);
677 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
678 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
679
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velec = _mm_andnot_ps(dummy_mask,velec);
682 velecsum = _mm_add_ps(velecsum,velec);
683
684 fscal = felec;
685
686 fscal = _mm_andnot_ps(dummy_mask,fscal);
687
688 /* Calculate temporary vectorial force */
689 tx = _mm_mul_ps(fscal,dx20);
690 ty = _mm_mul_ps(fscal,dy20);
691 tz = _mm_mul_ps(fscal,dz20);
692
693 /* Update vectorial force */
694 fix2 = _mm_add_ps(fix2,tx);
695 fiy2 = _mm_add_ps(fiy2,ty);
696 fiz2 = _mm_add_ps(fiz2,tz);
697
698 fjx0 = _mm_add_ps(fjx0,tx);
699 fjy0 = _mm_add_ps(fjy0,ty);
700 fjz0 = _mm_add_ps(fjz0,tz);
701
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
705
706 r30 = _mm_mul_ps(rsq30,rinv30);
707 r30 = _mm_andnot_ps(dummy_mask,r30);
708
709 /* Compute parameters for interactions between i and j atoms */
710 qq30 = _mm_mul_ps(iq3,jq0);
711
712 /* Calculate table index by multiplying r with table scale and truncate to integer */
713 rt = _mm_mul_ps(r30,vftabscale);
714 vfitab = _mm_cvttps_epi32(rt);
715 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
716 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
717
718 /* CUBIC SPLINE TABLE ELECTROSTATICS */
719 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
720 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
721 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
722 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
723 _MM_TRANSPOSE4_PS(Y,F,G,H);
724 Heps = _mm_mul_ps(vfeps,H);
725 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
726 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
727 velec = _mm_mul_ps(qq30,VV);
728 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
729 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
730
731 /* Update potential sum for this i atom from the interaction with this j atom. */
732 velec = _mm_andnot_ps(dummy_mask,velec);
733 velecsum = _mm_add_ps(velecsum,velec);
734
735 fscal = felec;
736
737 fscal = _mm_andnot_ps(dummy_mask,fscal);
738
739 /* Calculate temporary vectorial force */
740 tx = _mm_mul_ps(fscal,dx30);
741 ty = _mm_mul_ps(fscal,dy30);
742 tz = _mm_mul_ps(fscal,dz30);
743
744 /* Update vectorial force */
745 fix3 = _mm_add_ps(fix3,tx);
746 fiy3 = _mm_add_ps(fiy3,ty);
747 fiz3 = _mm_add_ps(fiz3,tz);
748
749 fjx0 = _mm_add_ps(fjx0,tx);
750 fjy0 = _mm_add_ps(fjy0,ty);
751 fjz0 = _mm_add_ps(fjz0,tz);
752
753 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
754 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
755 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
756 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
757
758 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
759
760 /* Inner loop uses 189 flops */
761 }
762
763 /* End of innermost loop */
764
765 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
766 f+i_coord_offset,fshift+i_shift_offset);
767
768 ggid = gid[iidx];
769 /* Update potential energies */
770 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
771 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
772
773 /* Increment number of inner iterations */
774 inneriter += j_index_end - j_index_start;
775
776 /* Outer loop uses 26 flops */
777 }
778
779 /* Increment number of outer iterations */
780 outeriter += nri;
781
782 /* Update outer/inner flops */
783
784 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*189);
785 }
786 /*
787 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
788 * Electrostatics interaction: CubicSplineTable
789 * VdW interaction: CubicSplineTable
790 * Geometry: Water4-Particle
791 * Calculate force/pot: Force
792 */
793 void
794 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
795 (t_nblist * gmx_restrict nlist,
796 rvec * gmx_restrict xx,
797 rvec * gmx_restrict ff,
798 struct t_forcerec * gmx_restrict fr,
799 t_mdatoms * gmx_restrict mdatoms,
800 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
801 t_nrnb * gmx_restrict nrnb)
802 {
803 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
804 * just 0 for non-waters.
805 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
806 * jnr indices corresponding to data put in the four positions in the SIMD register.
807 */
808 int i_shift_offset,i_coord_offset,outeriter,inneriter;
809 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
810 int jnrA,jnrB,jnrC,jnrD;
811 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
812 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
813 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
814 real rcutoff_scalar;
815 real *shiftvec,*fshift,*x,*f;
816 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
817 real scratch[4*DIM];
818 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
819 int vdwioffset0;
820 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
821 int vdwioffset1;
822 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
823 int vdwioffset2;
824 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
825 int vdwioffset3;
826 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
827 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
828 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
829 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
830 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
831 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
832 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
833 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
834 real *charge;
835 int nvdwtype;
836 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
837 int *vdwtype;
838 real *vdwparam;
839 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
840 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
841 __m128i vfitab;
842 __m128i ifour = _mm_set1_epi32(4);
843 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
844 real *vftab;
845 __m128 dummy_mask,cutoff_mask;
846 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
847 __m128 one = _mm_set1_ps(1.0);
848 __m128 two = _mm_set1_ps(2.0);
849 x = xx[0];
850 f = ff[0];
851
852 nri = nlist->nri;
853 iinr = nlist->iinr;
854 jindex = nlist->jindex;
855 jjnr = nlist->jjnr;
856 shiftidx = nlist->shift;
857 gid = nlist->gid;
858 shiftvec = fr->shift_vec[0];
859 fshift = fr->fshift[0];
860 facel = _mm_set1_ps(fr->ic->epsfac);
861 charge = mdatoms->chargeA;
862 nvdwtype = fr->ntype;
863 vdwparam = fr->nbfp;
864 vdwtype = mdatoms->typeA;
865
866 vftab = kernel_data->table_elec_vdw->data;
867 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
868
869 /* Setup water-specific parameters */
870 inr = nlist->iinr[0];
871 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
872 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
873 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
874 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
875
876 /* Avoid stupid compiler warnings */
877 jnrA = jnrB = jnrC = jnrD = 0;
878 j_coord_offsetA = 0;
879 j_coord_offsetB = 0;
880 j_coord_offsetC = 0;
881 j_coord_offsetD = 0;
882
883 outeriter = 0;
884 inneriter = 0;
885
886 for(iidx=0;iidx<4*DIM;iidx++)
887 {
888 scratch[iidx] = 0.0;
889 }
890
891 /* Start outer loop over neighborlists */
892 for(iidx=0; iidx<nri; iidx++)
893 {
894 /* Load shift vector for this list */
895 i_shift_offset = DIM*shiftidx[iidx];
896
897 /* Load limits for loop over neighbors */
898 j_index_start = jindex[iidx];
899 j_index_end = jindex[iidx+1];
900
901 /* Get outer coordinate index */
902 inr = iinr[iidx];
903 i_coord_offset = DIM*inr;
904
905 /* Load i particle coords and add shift vector */
906 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
907 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
908
909 fix0 = _mm_setzero_ps();
910 fiy0 = _mm_setzero_ps();
911 fiz0 = _mm_setzero_ps();
912 fix1 = _mm_setzero_ps();
913 fiy1 = _mm_setzero_ps();
914 fiz1 = _mm_setzero_ps();
915 fix2 = _mm_setzero_ps();
916 fiy2 = _mm_setzero_ps();
917 fiz2 = _mm_setzero_ps();
918 fix3 = _mm_setzero_ps();
919 fiy3 = _mm_setzero_ps();
920 fiz3 = _mm_setzero_ps();
921
922 /* Start inner kernel loop */
923 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
924 {
925
926 /* Get j neighbor index, and coordinate index */
927 jnrA = jjnr[jidx];
928 jnrB = jjnr[jidx+1];
929 jnrC = jjnr[jidx+2];
930 jnrD = jjnr[jidx+3];
931 j_coord_offsetA = DIM*jnrA;
932 j_coord_offsetB = DIM*jnrB;
933 j_coord_offsetC = DIM*jnrC;
934 j_coord_offsetD = DIM*jnrD;
935
936 /* load j atom coordinates */
937 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
938 x+j_coord_offsetC,x+j_coord_offsetD,
939 &jx0,&jy0,&jz0);
940
941 /* Calculate displacement vector */
942 dx00 = _mm_sub_ps(ix0,jx0);
943 dy00 = _mm_sub_ps(iy0,jy0);
944 dz00 = _mm_sub_ps(iz0,jz0);
945 dx10 = _mm_sub_ps(ix1,jx0);
946 dy10 = _mm_sub_ps(iy1,jy0);
947 dz10 = _mm_sub_ps(iz1,jz0);
948 dx20 = _mm_sub_ps(ix2,jx0);
949 dy20 = _mm_sub_ps(iy2,jy0);
950 dz20 = _mm_sub_ps(iz2,jz0);
951 dx30 = _mm_sub_ps(ix3,jx0);
952 dy30 = _mm_sub_ps(iy3,jy0);
953 dz30 = _mm_sub_ps(iz3,jz0);
954
955 /* Calculate squared distance and things based on it */
956 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
957 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
958 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
959 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
960
961 rinv00 = sse2_invsqrt_f(rsq00);
962 rinv10 = sse2_invsqrt_f(rsq10);
963 rinv20 = sse2_invsqrt_f(rsq20);
964 rinv30 = sse2_invsqrt_f(rsq30);
965
966 /* Load parameters for j particles */
967 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
968 charge+jnrC+0,charge+jnrD+0);
969 vdwjidx0A = 2*vdwtype[jnrA+0];
970 vdwjidx0B = 2*vdwtype[jnrB+0];
971 vdwjidx0C = 2*vdwtype[jnrC+0];
972 vdwjidx0D = 2*vdwtype[jnrD+0];
973
974 fjx0 = _mm_setzero_ps();
975 fjy0 = _mm_setzero_ps();
976 fjz0 = _mm_setzero_ps();
977
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
981
982 r00 = _mm_mul_ps(rsq00,rinv00);
983
984 /* Compute parameters for interactions between i and j atoms */
985 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
986 vdwparam+vdwioffset0+vdwjidx0B,
987 vdwparam+vdwioffset0+vdwjidx0C,
988 vdwparam+vdwioffset0+vdwjidx0D,
989 &c6_00,&c12_00);
990
991 /* Calculate table index by multiplying r with table scale and truncate to integer */
992 rt = _mm_mul_ps(r00,vftabscale);
993 vfitab = _mm_cvttps_epi32(rt);
994 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
995 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
996
997 /* CUBIC SPLINE TABLE DISPERSION */
998 vfitab = _mm_add_epi32(vfitab,ifour);
999 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1000 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1001 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1002 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1003 _MM_TRANSPOSE4_PS(Y,F,G,H);
1004 Heps = _mm_mul_ps(vfeps,H);
1005 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1006 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1007 fvdw6 = _mm_mul_ps(c6_00,FF);
1008
1009 /* CUBIC SPLINE TABLE REPULSION */
1010 vfitab = _mm_add_epi32(vfitab,ifour);
1011 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1012 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1013 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1014 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1015 _MM_TRANSPOSE4_PS(Y,F,G,H);
1016 Heps = _mm_mul_ps(vfeps,H);
1017 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1018 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1019 fvdw12 = _mm_mul_ps(c12_00,FF);
1020 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1021
1022 fscal = fvdw;
1023
1024 /* Calculate temporary vectorial force */
1025 tx = _mm_mul_ps(fscal,dx00);
1026 ty = _mm_mul_ps(fscal,dy00);
1027 tz = _mm_mul_ps(fscal,dz00);
1028
1029 /* Update vectorial force */
1030 fix0 = _mm_add_ps(fix0,tx);
1031 fiy0 = _mm_add_ps(fiy0,ty);
1032 fiz0 = _mm_add_ps(fiz0,tz);
1033
1034 fjx0 = _mm_add_ps(fjx0,tx);
1035 fjy0 = _mm_add_ps(fjy0,ty);
1036 fjz0 = _mm_add_ps(fjz0,tz);
1037
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1041
1042 r10 = _mm_mul_ps(rsq10,rinv10);
1043
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq10 = _mm_mul_ps(iq1,jq0);
1046
1047 /* Calculate table index by multiplying r with table scale and truncate to integer */
1048 rt = _mm_mul_ps(r10,vftabscale);
1049 vfitab = _mm_cvttps_epi32(rt);
1050 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1051 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1052
1053 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1054 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1055 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1056 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1057 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1058 _MM_TRANSPOSE4_PS(Y,F,G,H);
1059 Heps = _mm_mul_ps(vfeps,H);
1060 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1061 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1062 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1063
1064 fscal = felec;
1065
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx10);
1068 ty = _mm_mul_ps(fscal,dy10);
1069 tz = _mm_mul_ps(fscal,dz10);
1070
1071 /* Update vectorial force */
1072 fix1 = _mm_add_ps(fix1,tx);
1073 fiy1 = _mm_add_ps(fiy1,ty);
1074 fiz1 = _mm_add_ps(fiz1,tz);
1075
1076 fjx0 = _mm_add_ps(fjx0,tx);
1077 fjy0 = _mm_add_ps(fjy0,ty);
1078 fjz0 = _mm_add_ps(fjz0,tz);
1079
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1083
1084 r20 = _mm_mul_ps(rsq20,rinv20);
1085
1086 /* Compute parameters for interactions between i and j atoms */
1087 qq20 = _mm_mul_ps(iq2,jq0);
1088
1089 /* Calculate table index by multiplying r with table scale and truncate to integer */
1090 rt = _mm_mul_ps(r20,vftabscale);
1091 vfitab = _mm_cvttps_epi32(rt);
1092 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1093 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1094
1095 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1096 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1097 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1098 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1099 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1100 _MM_TRANSPOSE4_PS(Y,F,G,H);
1101 Heps = _mm_mul_ps(vfeps,H);
1102 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1103 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1104 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1105
1106 fscal = felec;
1107
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_ps(fscal,dx20);
1110 ty = _mm_mul_ps(fscal,dy20);
1111 tz = _mm_mul_ps(fscal,dz20);
1112
1113 /* Update vectorial force */
1114 fix2 = _mm_add_ps(fix2,tx);
1115 fiy2 = _mm_add_ps(fiy2,ty);
1116 fiz2 = _mm_add_ps(fiz2,tz);
1117
1118 fjx0 = _mm_add_ps(fjx0,tx);
1119 fjy0 = _mm_add_ps(fjy0,ty);
1120 fjz0 = _mm_add_ps(fjz0,tz);
1121
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1125
1126 r30 = _mm_mul_ps(rsq30,rinv30);
1127
1128 /* Compute parameters for interactions between i and j atoms */
1129 qq30 = _mm_mul_ps(iq3,jq0);
1130
1131 /* Calculate table index by multiplying r with table scale and truncate to integer */
1132 rt = _mm_mul_ps(r30,vftabscale);
1133 vfitab = _mm_cvttps_epi32(rt);
1134 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1135 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1136
1137 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1138 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1139 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1140 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1141 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1142 _MM_TRANSPOSE4_PS(Y,F,G,H);
1143 Heps = _mm_mul_ps(vfeps,H);
1144 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1145 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1146 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1147
1148 fscal = felec;
1149
1150 /* Calculate temporary vectorial force */
1151 tx = _mm_mul_ps(fscal,dx30);
1152 ty = _mm_mul_ps(fscal,dy30);
1153 tz = _mm_mul_ps(fscal,dz30);
1154
1155 /* Update vectorial force */
1156 fix3 = _mm_add_ps(fix3,tx);
1157 fiy3 = _mm_add_ps(fiy3,ty);
1158 fiz3 = _mm_add_ps(fiz3,tz);
1159
1160 fjx0 = _mm_add_ps(fjx0,tx);
1161 fjy0 = _mm_add_ps(fjy0,ty);
1162 fjz0 = _mm_add_ps(fjz0,tz);
1163
1164 fjptrA = f+j_coord_offsetA;
1165 fjptrB = f+j_coord_offsetB;
1166 fjptrC = f+j_coord_offsetC;
1167 fjptrD = f+j_coord_offsetD;
1168
1169 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1170
1171 /* Inner loop uses 165 flops */
1172 }
1173
1174 if(jidx<j_index_end)
1175 {
1176
1177 /* Get j neighbor index, and coordinate index */
1178 jnrlistA = jjnr[jidx];
1179 jnrlistB = jjnr[jidx+1];
1180 jnrlistC = jjnr[jidx+2];
1181 jnrlistD = jjnr[jidx+3];
1182 /* Sign of each element will be negative for non-real atoms.
1183 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1184 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1185 */
1186 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1187 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1188 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1189 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1190 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1191 j_coord_offsetA = DIM*jnrA;
1192 j_coord_offsetB = DIM*jnrB;
1193 j_coord_offsetC = DIM*jnrC;
1194 j_coord_offsetD = DIM*jnrD;
1195
1196 /* load j atom coordinates */
1197 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1198 x+j_coord_offsetC,x+j_coord_offsetD,
1199 &jx0,&jy0,&jz0);
1200
1201 /* Calculate displacement vector */
1202 dx00 = _mm_sub_ps(ix0,jx0);
1203 dy00 = _mm_sub_ps(iy0,jy0);
1204 dz00 = _mm_sub_ps(iz0,jz0);
1205 dx10 = _mm_sub_ps(ix1,jx0);
1206 dy10 = _mm_sub_ps(iy1,jy0);
1207 dz10 = _mm_sub_ps(iz1,jz0);
1208 dx20 = _mm_sub_ps(ix2,jx0);
1209 dy20 = _mm_sub_ps(iy2,jy0);
1210 dz20 = _mm_sub_ps(iz2,jz0);
1211 dx30 = _mm_sub_ps(ix3,jx0);
1212 dy30 = _mm_sub_ps(iy3,jy0);
1213 dz30 = _mm_sub_ps(iz3,jz0);
1214
1215 /* Calculate squared distance and things based on it */
1216 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1217 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1218 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1219 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1220
1221 rinv00 = sse2_invsqrt_f(rsq00);
1222 rinv10 = sse2_invsqrt_f(rsq10);
1223 rinv20 = sse2_invsqrt_f(rsq20);
1224 rinv30 = sse2_invsqrt_f(rsq30);
1225
1226 /* Load parameters for j particles */
1227 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1228 charge+jnrC+0,charge+jnrD+0);
1229 vdwjidx0A = 2*vdwtype[jnrA+0];
1230 vdwjidx0B = 2*vdwtype[jnrB+0];
1231 vdwjidx0C = 2*vdwtype[jnrC+0];
1232 vdwjidx0D = 2*vdwtype[jnrD+0];
1233
1234 fjx0 = _mm_setzero_ps();
1235 fjy0 = _mm_setzero_ps();
1236 fjz0 = _mm_setzero_ps();
1237
1238 /**************************
1239 * CALCULATE INTERACTIONS *
1240 **************************/
1241
1242 r00 = _mm_mul_ps(rsq00,rinv00);
1243 r00 = _mm_andnot_ps(dummy_mask,r00);
1244
1245 /* Compute parameters for interactions between i and j atoms */
1246 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1247 vdwparam+vdwioffset0+vdwjidx0B,
1248 vdwparam+vdwioffset0+vdwjidx0C,
1249 vdwparam+vdwioffset0+vdwjidx0D,
1250 &c6_00,&c12_00);
1251
1252 /* Calculate table index by multiplying r with table scale and truncate to integer */
1253 rt = _mm_mul_ps(r00,vftabscale);
1254 vfitab = _mm_cvttps_epi32(rt);
1255 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1256 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1257
1258 /* CUBIC SPLINE TABLE DISPERSION */
1259 vfitab = _mm_add_epi32(vfitab,ifour);
1260 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1261 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1262 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1263 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1264 _MM_TRANSPOSE4_PS(Y,F,G,H);
1265 Heps = _mm_mul_ps(vfeps,H);
1266 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1267 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1268 fvdw6 = _mm_mul_ps(c6_00,FF);
1269
1270 /* CUBIC SPLINE TABLE REPULSION */
1271 vfitab = _mm_add_epi32(vfitab,ifour);
1272 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1273 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1274 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1275 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1276 _MM_TRANSPOSE4_PS(Y,F,G,H);
1277 Heps = _mm_mul_ps(vfeps,H);
1278 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1279 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1280 fvdw12 = _mm_mul_ps(c12_00,FF);
1281 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1282
1283 fscal = fvdw;
1284
1285 fscal = _mm_andnot_ps(dummy_mask,fscal);
1286
1287 /* Calculate temporary vectorial force */
1288 tx = _mm_mul_ps(fscal,dx00);
1289 ty = _mm_mul_ps(fscal,dy00);
1290 tz = _mm_mul_ps(fscal,dz00);
1291
1292 /* Update vectorial force */
1293 fix0 = _mm_add_ps(fix0,tx);
1294 fiy0 = _mm_add_ps(fiy0,ty);
1295 fiz0 = _mm_add_ps(fiz0,tz);
1296
1297 fjx0 = _mm_add_ps(fjx0,tx);
1298 fjy0 = _mm_add_ps(fjy0,ty);
1299 fjz0 = _mm_add_ps(fjz0,tz);
1300
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1304
1305 r10 = _mm_mul_ps(rsq10,rinv10);
1306 r10 = _mm_andnot_ps(dummy_mask,r10);
1307
1308 /* Compute parameters for interactions between i and j atoms */
1309 qq10 = _mm_mul_ps(iq1,jq0);
1310
1311 /* Calculate table index by multiplying r with table scale and truncate to integer */
1312 rt = _mm_mul_ps(r10,vftabscale);
1313 vfitab = _mm_cvttps_epi32(rt);
1314 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1315 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1316
1317 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1318 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1319 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1320 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1321 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1322 _MM_TRANSPOSE4_PS(Y,F,G,H);
1323 Heps = _mm_mul_ps(vfeps,H);
1324 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1325 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1326 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1327
1328 fscal = felec;
1329
1330 fscal = _mm_andnot_ps(dummy_mask,fscal);
1331
1332 /* Calculate temporary vectorial force */
1333 tx = _mm_mul_ps(fscal,dx10);
1334 ty = _mm_mul_ps(fscal,dy10);
1335 tz = _mm_mul_ps(fscal,dz10);
1336
1337 /* Update vectorial force */
1338 fix1 = _mm_add_ps(fix1,tx);
1339 fiy1 = _mm_add_ps(fiy1,ty);
1340 fiz1 = _mm_add_ps(fiz1,tz);
1341
1342 fjx0 = _mm_add_ps(fjx0,tx);
1343 fjy0 = _mm_add_ps(fjy0,ty);
1344 fjz0 = _mm_add_ps(fjz0,tz);
1345
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1349
1350 r20 = _mm_mul_ps(rsq20,rinv20);
1351 r20 = _mm_andnot_ps(dummy_mask,r20);
1352
1353 /* Compute parameters for interactions between i and j atoms */
1354 qq20 = _mm_mul_ps(iq2,jq0);
1355
1356 /* Calculate table index by multiplying r with table scale and truncate to integer */
1357 rt = _mm_mul_ps(r20,vftabscale);
1358 vfitab = _mm_cvttps_epi32(rt);
1359 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1360 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1361
1362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1363 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1364 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1365 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1366 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1367 _MM_TRANSPOSE4_PS(Y,F,G,H);
1368 Heps = _mm_mul_ps(vfeps,H);
1369 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1370 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1371 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1372
1373 fscal = felec;
1374
1375 fscal = _mm_andnot_ps(dummy_mask,fscal);
1376
1377 /* Calculate temporary vectorial force */
1378 tx = _mm_mul_ps(fscal,dx20);
1379 ty = _mm_mul_ps(fscal,dy20);
1380 tz = _mm_mul_ps(fscal,dz20);
1381
1382 /* Update vectorial force */
1383 fix2 = _mm_add_ps(fix2,tx);
1384 fiy2 = _mm_add_ps(fiy2,ty);
1385 fiz2 = _mm_add_ps(fiz2,tz);
1386
1387 fjx0 = _mm_add_ps(fjx0,tx);
1388 fjy0 = _mm_add_ps(fjy0,ty);
1389 fjz0 = _mm_add_ps(fjz0,tz);
1390
1391 /**************************
1392 * CALCULATE INTERACTIONS *
1393 **************************/
1394
1395 r30 = _mm_mul_ps(rsq30,rinv30);
1396 r30 = _mm_andnot_ps(dummy_mask,r30);
1397
1398 /* Compute parameters for interactions between i and j atoms */
1399 qq30 = _mm_mul_ps(iq3,jq0);
1400
1401 /* Calculate table index by multiplying r with table scale and truncate to integer */
1402 rt = _mm_mul_ps(r30,vftabscale);
1403 vfitab = _mm_cvttps_epi32(rt);
1404 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1405 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1406
1407 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1408 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1409 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1410 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1411 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1412 _MM_TRANSPOSE4_PS(Y,F,G,H);
1413 Heps = _mm_mul_ps(vfeps,H);
1414 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1415 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1416 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1417
1418 fscal = felec;
1419
1420 fscal = _mm_andnot_ps(dummy_mask,fscal);
1421
1422 /* Calculate temporary vectorial force */
1423 tx = _mm_mul_ps(fscal,dx30);
1424 ty = _mm_mul_ps(fscal,dy30);
1425 tz = _mm_mul_ps(fscal,dz30);
1426
1427 /* Update vectorial force */
1428 fix3 = _mm_add_ps(fix3,tx);
1429 fiy3 = _mm_add_ps(fiy3,ty);
1430 fiz3 = _mm_add_ps(fiz3,tz);
1431
1432 fjx0 = _mm_add_ps(fjx0,tx);
1433 fjy0 = _mm_add_ps(fjy0,ty);
1434 fjz0 = _mm_add_ps(fjz0,tz);
1435
1436 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1437 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1438 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1439 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1440
1441 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1442
1443 /* Inner loop uses 169 flops */
1444 }
1445
1446 /* End of innermost loop */
1447
1448 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1449 f+i_coord_offset,fshift+i_shift_offset);
1450
1451 /* Increment number of inner iterations */
1452 inneriter += j_index_end - j_index_start;
1453
1454 /* Outer loop uses 24 flops */
1455 }
1456
1457 /* Increment number of outer iterations */
1458 outeriter += nri;
1459
1460 /* Update outer/inner flops */
1461
1462 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169);
1463 }
The ultimate molecular dynamics simulation package