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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse4_1_single.c
blob3e4fe984e22791f6b59aad0df3a83bcac8057efd
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, 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 sse4_1_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real rcutoff_scalar;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 real scratch[4*DIM];
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 int vdwioffset0;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwioffset1;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 int vdwioffset2;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
105 real *charge;
106 int nvdwtype;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 int *vdwtype;
109 real *vdwparam;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
112 __m128i vfitab;
113 __m128i ifour = _mm_set1_epi32(4);
114 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
115 real *vftab;
116 __m128 dummy_mask,cutoff_mask;
117 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
118 __m128 one = _mm_set1_ps(1.0);
119 __m128 two = _mm_set1_ps(2.0);
120 x = xx[0];
121 f = ff[0];
122
123 nri = nlist->nri;
124 iinr = nlist->iinr;
125 jindex = nlist->jindex;
126 jjnr = nlist->jjnr;
127 shiftidx = nlist->shift;
128 gid = nlist->gid;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_ps(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_ps(fr->ic->k_rf);
134 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
135 crf = _mm_set1_ps(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
137 vdwparam = fr->nbfp;
138 vdwtype = mdatoms->typeA;
139
140 vftab = kernel_data->table_vdw->data;
141 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
142
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
146 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
147 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149
150 jq0 = _mm_set1_ps(charge[inr+0]);
151 jq1 = _mm_set1_ps(charge[inr+1]);
152 jq2 = _mm_set1_ps(charge[inr+2]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 qq00 = _mm_mul_ps(iq0,jq0);
155 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
156 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
157 qq01 = _mm_mul_ps(iq0,jq1);
158 qq02 = _mm_mul_ps(iq0,jq2);
159 qq10 = _mm_mul_ps(iq1,jq0);
160 qq11 = _mm_mul_ps(iq1,jq1);
161 qq12 = _mm_mul_ps(iq1,jq2);
162 qq20 = _mm_mul_ps(iq2,jq0);
163 qq21 = _mm_mul_ps(iq2,jq1);
164 qq22 = _mm_mul_ps(iq2,jq2);
165
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = jnrC = jnrD = 0;
168 j_coord_offsetA = 0;
169 j_coord_offsetB = 0;
170 j_coord_offsetC = 0;
171 j_coord_offsetD = 0;
172
173 outeriter = 0;
174 inneriter = 0;
175
176 for(iidx=0;iidx<4*DIM;iidx++)
177 {
178 scratch[iidx] = 0.0;
179 }
180
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
183 {
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
186
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
190
191 /* Get outer coordinate index */
192 inr = iinr[iidx];
193 i_coord_offset = DIM*inr;
194
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198
199 fix0 = _mm_setzero_ps();
200 fiy0 = _mm_setzero_ps();
201 fiz0 = _mm_setzero_ps();
202 fix1 = _mm_setzero_ps();
203 fiy1 = _mm_setzero_ps();
204 fiz1 = _mm_setzero_ps();
205 fix2 = _mm_setzero_ps();
206 fiy2 = _mm_setzero_ps();
207 fiz2 = _mm_setzero_ps();
208
209 /* Reset potential sums */
210 velecsum = _mm_setzero_ps();
211 vvdwsum = _mm_setzero_ps();
212
213 /* Start inner kernel loop */
214 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
215 {
216
217 /* Get j neighbor index, and coordinate index */
218 jnrA = jjnr[jidx];
219 jnrB = jjnr[jidx+1];
220 jnrC = jjnr[jidx+2];
221 jnrD = jjnr[jidx+3];
222 j_coord_offsetA = DIM*jnrA;
223 j_coord_offsetB = DIM*jnrB;
224 j_coord_offsetC = DIM*jnrC;
225 j_coord_offsetD = DIM*jnrD;
226
227 /* load j atom coordinates */
228 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
229 x+j_coord_offsetC,x+j_coord_offsetD,
230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231
232 /* Calculate displacement vector */
233 dx00 = _mm_sub_ps(ix0,jx0);
234 dy00 = _mm_sub_ps(iy0,jy0);
235 dz00 = _mm_sub_ps(iz0,jz0);
236 dx01 = _mm_sub_ps(ix0,jx1);
237 dy01 = _mm_sub_ps(iy0,jy1);
238 dz01 = _mm_sub_ps(iz0,jz1);
239 dx02 = _mm_sub_ps(ix0,jx2);
240 dy02 = _mm_sub_ps(iy0,jy2);
241 dz02 = _mm_sub_ps(iz0,jz2);
242 dx10 = _mm_sub_ps(ix1,jx0);
243 dy10 = _mm_sub_ps(iy1,jy0);
244 dz10 = _mm_sub_ps(iz1,jz0);
245 dx11 = _mm_sub_ps(ix1,jx1);
246 dy11 = _mm_sub_ps(iy1,jy1);
247 dz11 = _mm_sub_ps(iz1,jz1);
248 dx12 = _mm_sub_ps(ix1,jx2);
249 dy12 = _mm_sub_ps(iy1,jy2);
250 dz12 = _mm_sub_ps(iz1,jz2);
251 dx20 = _mm_sub_ps(ix2,jx0);
252 dy20 = _mm_sub_ps(iy2,jy0);
253 dz20 = _mm_sub_ps(iz2,jz0);
254 dx21 = _mm_sub_ps(ix2,jx1);
255 dy21 = _mm_sub_ps(iy2,jy1);
256 dz21 = _mm_sub_ps(iz2,jz1);
257 dx22 = _mm_sub_ps(ix2,jx2);
258 dy22 = _mm_sub_ps(iy2,jy2);
259 dz22 = _mm_sub_ps(iz2,jz2);
260
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
263 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
264 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
265 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
266 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
267 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
268 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
269 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
270 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
271
272 rinv00 = gmx_mm_invsqrt_ps(rsq00);
273 rinv01 = gmx_mm_invsqrt_ps(rsq01);
274 rinv02 = gmx_mm_invsqrt_ps(rsq02);
275 rinv10 = gmx_mm_invsqrt_ps(rsq10);
276 rinv11 = gmx_mm_invsqrt_ps(rsq11);
277 rinv12 = gmx_mm_invsqrt_ps(rsq12);
278 rinv20 = gmx_mm_invsqrt_ps(rsq20);
279 rinv21 = gmx_mm_invsqrt_ps(rsq21);
280 rinv22 = gmx_mm_invsqrt_ps(rsq22);
281
282 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
283 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
284 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
285 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
286 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
287 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
288 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
289 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
290 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
291
292 fjx0 = _mm_setzero_ps();
293 fjy0 = _mm_setzero_ps();
294 fjz0 = _mm_setzero_ps();
295 fjx1 = _mm_setzero_ps();
296 fjy1 = _mm_setzero_ps();
297 fjz1 = _mm_setzero_ps();
298 fjx2 = _mm_setzero_ps();
299 fjy2 = _mm_setzero_ps();
300 fjz2 = _mm_setzero_ps();
301
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
305
306 r00 = _mm_mul_ps(rsq00,rinv00);
307
308 /* Calculate table index by multiplying r with table scale and truncate to integer */
309 rt = _mm_mul_ps(r00,vftabscale);
310 vfitab = _mm_cvttps_epi32(rt);
311 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
312 vfitab = _mm_slli_epi32(vfitab,3);
313
314 /* REACTION-FIELD ELECTROSTATICS */
315 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
316 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
317
318 /* CUBIC SPLINE TABLE DISPERSION */
319 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
320 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
321 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
322 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
323 _MM_TRANSPOSE4_PS(Y,F,G,H);
324 Heps = _mm_mul_ps(vfeps,H);
325 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
326 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
327 vvdw6 = _mm_mul_ps(c6_00,VV);
328 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
329 fvdw6 = _mm_mul_ps(c6_00,FF);
330
331 /* CUBIC SPLINE TABLE REPULSION */
332 vfitab = _mm_add_epi32(vfitab,ifour);
333 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
334 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
335 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
336 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
337 _MM_TRANSPOSE4_PS(Y,F,G,H);
338 Heps = _mm_mul_ps(vfeps,H);
339 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
340 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
341 vvdw12 = _mm_mul_ps(c12_00,VV);
342 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
343 fvdw12 = _mm_mul_ps(c12_00,FF);
344 vvdw = _mm_add_ps(vvdw12,vvdw6);
345 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
346
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
349 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
350
351 fscal = _mm_add_ps(felec,fvdw);
352
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx00);
355 ty = _mm_mul_ps(fscal,dy00);
356 tz = _mm_mul_ps(fscal,dz00);
357
358 /* Update vectorial force */
359 fix0 = _mm_add_ps(fix0,tx);
360 fiy0 = _mm_add_ps(fiy0,ty);
361 fiz0 = _mm_add_ps(fiz0,tz);
362
363 fjx0 = _mm_add_ps(fjx0,tx);
364 fjy0 = _mm_add_ps(fjy0,ty);
365 fjz0 = _mm_add_ps(fjz0,tz);
366
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
370
371 /* REACTION-FIELD ELECTROSTATICS */
372 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
373 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
374
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm_add_ps(velecsum,velec);
377
378 fscal = felec;
379
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx01);
382 ty = _mm_mul_ps(fscal,dy01);
383 tz = _mm_mul_ps(fscal,dz01);
384
385 /* Update vectorial force */
386 fix0 = _mm_add_ps(fix0,tx);
387 fiy0 = _mm_add_ps(fiy0,ty);
388 fiz0 = _mm_add_ps(fiz0,tz);
389
390 fjx1 = _mm_add_ps(fjx1,tx);
391 fjy1 = _mm_add_ps(fjy1,ty);
392 fjz1 = _mm_add_ps(fjz1,tz);
393
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
397
398 /* REACTION-FIELD ELECTROSTATICS */
399 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
400 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
401
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_ps(velecsum,velec);
404
405 fscal = felec;
406
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_ps(fscal,dx02);
409 ty = _mm_mul_ps(fscal,dy02);
410 tz = _mm_mul_ps(fscal,dz02);
411
412 /* Update vectorial force */
413 fix0 = _mm_add_ps(fix0,tx);
414 fiy0 = _mm_add_ps(fiy0,ty);
415 fiz0 = _mm_add_ps(fiz0,tz);
416
417 fjx2 = _mm_add_ps(fjx2,tx);
418 fjy2 = _mm_add_ps(fjy2,ty);
419 fjz2 = _mm_add_ps(fjz2,tz);
420
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
424
425 /* REACTION-FIELD ELECTROSTATICS */
426 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
427 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
428
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm_add_ps(velecsum,velec);
431
432 fscal = felec;
433
434 /* Calculate temporary vectorial force */
435 tx = _mm_mul_ps(fscal,dx10);
436 ty = _mm_mul_ps(fscal,dy10);
437 tz = _mm_mul_ps(fscal,dz10);
438
439 /* Update vectorial force */
440 fix1 = _mm_add_ps(fix1,tx);
441 fiy1 = _mm_add_ps(fiy1,ty);
442 fiz1 = _mm_add_ps(fiz1,tz);
443
444 fjx0 = _mm_add_ps(fjx0,tx);
445 fjy0 = _mm_add_ps(fjy0,ty);
446 fjz0 = _mm_add_ps(fjz0,tz);
447
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
451
452 /* REACTION-FIELD ELECTROSTATICS */
453 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
454 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
455
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velecsum = _mm_add_ps(velecsum,velec);
458
459 fscal = felec;
460
461 /* Calculate temporary vectorial force */
462 tx = _mm_mul_ps(fscal,dx11);
463 ty = _mm_mul_ps(fscal,dy11);
464 tz = _mm_mul_ps(fscal,dz11);
465
466 /* Update vectorial force */
467 fix1 = _mm_add_ps(fix1,tx);
468 fiy1 = _mm_add_ps(fiy1,ty);
469 fiz1 = _mm_add_ps(fiz1,tz);
470
471 fjx1 = _mm_add_ps(fjx1,tx);
472 fjy1 = _mm_add_ps(fjy1,ty);
473 fjz1 = _mm_add_ps(fjz1,tz);
474
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
478
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
481 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
482
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velecsum = _mm_add_ps(velecsum,velec);
485
486 fscal = felec;
487
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_ps(fscal,dx12);
490 ty = _mm_mul_ps(fscal,dy12);
491 tz = _mm_mul_ps(fscal,dz12);
492
493 /* Update vectorial force */
494 fix1 = _mm_add_ps(fix1,tx);
495 fiy1 = _mm_add_ps(fiy1,ty);
496 fiz1 = _mm_add_ps(fiz1,tz);
497
498 fjx2 = _mm_add_ps(fjx2,tx);
499 fjy2 = _mm_add_ps(fjy2,ty);
500 fjz2 = _mm_add_ps(fjz2,tz);
501
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
505
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
508 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
509
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velecsum = _mm_add_ps(velecsum,velec);
512
513 fscal = felec;
514
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx20);
517 ty = _mm_mul_ps(fscal,dy20);
518 tz = _mm_mul_ps(fscal,dz20);
519
520 /* Update vectorial force */
521 fix2 = _mm_add_ps(fix2,tx);
522 fiy2 = _mm_add_ps(fiy2,ty);
523 fiz2 = _mm_add_ps(fiz2,tz);
524
525 fjx0 = _mm_add_ps(fjx0,tx);
526 fjy0 = _mm_add_ps(fjy0,ty);
527 fjz0 = _mm_add_ps(fjz0,tz);
528
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
532
533 /* REACTION-FIELD ELECTROSTATICS */
534 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
535 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
536
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velecsum = _mm_add_ps(velecsum,velec);
539
540 fscal = felec;
541
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_ps(fscal,dx21);
544 ty = _mm_mul_ps(fscal,dy21);
545 tz = _mm_mul_ps(fscal,dz21);
546
547 /* Update vectorial force */
548 fix2 = _mm_add_ps(fix2,tx);
549 fiy2 = _mm_add_ps(fiy2,ty);
550 fiz2 = _mm_add_ps(fiz2,tz);
551
552 fjx1 = _mm_add_ps(fjx1,tx);
553 fjy1 = _mm_add_ps(fjy1,ty);
554 fjz1 = _mm_add_ps(fjz1,tz);
555
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
559
560 /* REACTION-FIELD ELECTROSTATICS */
561 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
562 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
563
564 /* Update potential sum for this i atom from the interaction with this j atom. */
565 velecsum = _mm_add_ps(velecsum,velec);
566
567 fscal = felec;
568
569 /* Calculate temporary vectorial force */
570 tx = _mm_mul_ps(fscal,dx22);
571 ty = _mm_mul_ps(fscal,dy22);
572 tz = _mm_mul_ps(fscal,dz22);
573
574 /* Update vectorial force */
575 fix2 = _mm_add_ps(fix2,tx);
576 fiy2 = _mm_add_ps(fiy2,ty);
577 fiz2 = _mm_add_ps(fiz2,tz);
578
579 fjx2 = _mm_add_ps(fjx2,tx);
580 fjy2 = _mm_add_ps(fjy2,ty);
581 fjz2 = _mm_add_ps(fjz2,tz);
582
583 fjptrA = f+j_coord_offsetA;
584 fjptrB = f+j_coord_offsetB;
585 fjptrC = f+j_coord_offsetC;
586 fjptrD = f+j_coord_offsetD;
587
588 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
589 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
590
591 /* Inner loop uses 323 flops */
592 }
593
594 if(jidx<j_index_end)
595 {
596
597 /* Get j neighbor index, and coordinate index */
598 jnrlistA = jjnr[jidx];
599 jnrlistB = jjnr[jidx+1];
600 jnrlistC = jjnr[jidx+2];
601 jnrlistD = jjnr[jidx+3];
602 /* Sign of each element will be negative for non-real atoms.
603 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
604 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
605 */
606 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
607 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
608 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
609 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
610 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
611 j_coord_offsetA = DIM*jnrA;
612 j_coord_offsetB = DIM*jnrB;
613 j_coord_offsetC = DIM*jnrC;
614 j_coord_offsetD = DIM*jnrD;
615
616 /* load j atom coordinates */
617 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
618 x+j_coord_offsetC,x+j_coord_offsetD,
619 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
620
621 /* Calculate displacement vector */
622 dx00 = _mm_sub_ps(ix0,jx0);
623 dy00 = _mm_sub_ps(iy0,jy0);
624 dz00 = _mm_sub_ps(iz0,jz0);
625 dx01 = _mm_sub_ps(ix0,jx1);
626 dy01 = _mm_sub_ps(iy0,jy1);
627 dz01 = _mm_sub_ps(iz0,jz1);
628 dx02 = _mm_sub_ps(ix0,jx2);
629 dy02 = _mm_sub_ps(iy0,jy2);
630 dz02 = _mm_sub_ps(iz0,jz2);
631 dx10 = _mm_sub_ps(ix1,jx0);
632 dy10 = _mm_sub_ps(iy1,jy0);
633 dz10 = _mm_sub_ps(iz1,jz0);
634 dx11 = _mm_sub_ps(ix1,jx1);
635 dy11 = _mm_sub_ps(iy1,jy1);
636 dz11 = _mm_sub_ps(iz1,jz1);
637 dx12 = _mm_sub_ps(ix1,jx2);
638 dy12 = _mm_sub_ps(iy1,jy2);
639 dz12 = _mm_sub_ps(iz1,jz2);
640 dx20 = _mm_sub_ps(ix2,jx0);
641 dy20 = _mm_sub_ps(iy2,jy0);
642 dz20 = _mm_sub_ps(iz2,jz0);
643 dx21 = _mm_sub_ps(ix2,jx1);
644 dy21 = _mm_sub_ps(iy2,jy1);
645 dz21 = _mm_sub_ps(iz2,jz1);
646 dx22 = _mm_sub_ps(ix2,jx2);
647 dy22 = _mm_sub_ps(iy2,jy2);
648 dz22 = _mm_sub_ps(iz2,jz2);
649
650 /* Calculate squared distance and things based on it */
651 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
652 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
653 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
654 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
655 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
656 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
657 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
658 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
659 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
660
661 rinv00 = gmx_mm_invsqrt_ps(rsq00);
662 rinv01 = gmx_mm_invsqrt_ps(rsq01);
663 rinv02 = gmx_mm_invsqrt_ps(rsq02);
664 rinv10 = gmx_mm_invsqrt_ps(rsq10);
665 rinv11 = gmx_mm_invsqrt_ps(rsq11);
666 rinv12 = gmx_mm_invsqrt_ps(rsq12);
667 rinv20 = gmx_mm_invsqrt_ps(rsq20);
668 rinv21 = gmx_mm_invsqrt_ps(rsq21);
669 rinv22 = gmx_mm_invsqrt_ps(rsq22);
670
671 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
672 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
673 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
674 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
675 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
676 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
677 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
678 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
679 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
680
681 fjx0 = _mm_setzero_ps();
682 fjy0 = _mm_setzero_ps();
683 fjz0 = _mm_setzero_ps();
684 fjx1 = _mm_setzero_ps();
685 fjy1 = _mm_setzero_ps();
686 fjz1 = _mm_setzero_ps();
687 fjx2 = _mm_setzero_ps();
688 fjy2 = _mm_setzero_ps();
689 fjz2 = _mm_setzero_ps();
690
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
694
695 r00 = _mm_mul_ps(rsq00,rinv00);
696 r00 = _mm_andnot_ps(dummy_mask,r00);
697
698 /* Calculate table index by multiplying r with table scale and truncate to integer */
699 rt = _mm_mul_ps(r00,vftabscale);
700 vfitab = _mm_cvttps_epi32(rt);
701 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
702 vfitab = _mm_slli_epi32(vfitab,3);
703
704 /* REACTION-FIELD ELECTROSTATICS */
705 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
706 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
707
708 /* CUBIC SPLINE TABLE DISPERSION */
709 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
710 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
711 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
712 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
713 _MM_TRANSPOSE4_PS(Y,F,G,H);
714 Heps = _mm_mul_ps(vfeps,H);
715 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
716 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
717 vvdw6 = _mm_mul_ps(c6_00,VV);
718 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
719 fvdw6 = _mm_mul_ps(c6_00,FF);
720
721 /* CUBIC SPLINE TABLE REPULSION */
722 vfitab = _mm_add_epi32(vfitab,ifour);
723 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
724 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
725 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
726 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
727 _MM_TRANSPOSE4_PS(Y,F,G,H);
728 Heps = _mm_mul_ps(vfeps,H);
729 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
730 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
731 vvdw12 = _mm_mul_ps(c12_00,VV);
732 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
733 fvdw12 = _mm_mul_ps(c12_00,FF);
734 vvdw = _mm_add_ps(vvdw12,vvdw6);
735 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
736
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_andnot_ps(dummy_mask,velec);
739 velecsum = _mm_add_ps(velecsum,velec);
740 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
741 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
742
743 fscal = _mm_add_ps(felec,fvdw);
744
745 fscal = _mm_andnot_ps(dummy_mask,fscal);
746
747 /* Calculate temporary vectorial force */
748 tx = _mm_mul_ps(fscal,dx00);
749 ty = _mm_mul_ps(fscal,dy00);
750 tz = _mm_mul_ps(fscal,dz00);
751
752 /* Update vectorial force */
753 fix0 = _mm_add_ps(fix0,tx);
754 fiy0 = _mm_add_ps(fiy0,ty);
755 fiz0 = _mm_add_ps(fiz0,tz);
756
757 fjx0 = _mm_add_ps(fjx0,tx);
758 fjy0 = _mm_add_ps(fjy0,ty);
759 fjz0 = _mm_add_ps(fjz0,tz);
760
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
764
765 /* REACTION-FIELD ELECTROSTATICS */
766 velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
767 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
768
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm_andnot_ps(dummy_mask,velec);
771 velecsum = _mm_add_ps(velecsum,velec);
772
773 fscal = felec;
774
775 fscal = _mm_andnot_ps(dummy_mask,fscal);
776
777 /* Calculate temporary vectorial force */
778 tx = _mm_mul_ps(fscal,dx01);
779 ty = _mm_mul_ps(fscal,dy01);
780 tz = _mm_mul_ps(fscal,dz01);
781
782 /* Update vectorial force */
783 fix0 = _mm_add_ps(fix0,tx);
784 fiy0 = _mm_add_ps(fiy0,ty);
785 fiz0 = _mm_add_ps(fiz0,tz);
786
787 fjx1 = _mm_add_ps(fjx1,tx);
788 fjy1 = _mm_add_ps(fjy1,ty);
789 fjz1 = _mm_add_ps(fjz1,tz);
790
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
794
795 /* REACTION-FIELD ELECTROSTATICS */
796 velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
797 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
798
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm_andnot_ps(dummy_mask,velec);
801 velecsum = _mm_add_ps(velecsum,velec);
802
803 fscal = felec;
804
805 fscal = _mm_andnot_ps(dummy_mask,fscal);
806
807 /* Calculate temporary vectorial force */
808 tx = _mm_mul_ps(fscal,dx02);
809 ty = _mm_mul_ps(fscal,dy02);
810 tz = _mm_mul_ps(fscal,dz02);
811
812 /* Update vectorial force */
813 fix0 = _mm_add_ps(fix0,tx);
814 fiy0 = _mm_add_ps(fiy0,ty);
815 fiz0 = _mm_add_ps(fiz0,tz);
816
817 fjx2 = _mm_add_ps(fjx2,tx);
818 fjy2 = _mm_add_ps(fjy2,ty);
819 fjz2 = _mm_add_ps(fjz2,tz);
820
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
824
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
827 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
828
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm_andnot_ps(dummy_mask,velec);
831 velecsum = _mm_add_ps(velecsum,velec);
832
833 fscal = felec;
834
835 fscal = _mm_andnot_ps(dummy_mask,fscal);
836
837 /* Calculate temporary vectorial force */
838 tx = _mm_mul_ps(fscal,dx10);
839 ty = _mm_mul_ps(fscal,dy10);
840 tz = _mm_mul_ps(fscal,dz10);
841
842 /* Update vectorial force */
843 fix1 = _mm_add_ps(fix1,tx);
844 fiy1 = _mm_add_ps(fiy1,ty);
845 fiz1 = _mm_add_ps(fiz1,tz);
846
847 fjx0 = _mm_add_ps(fjx0,tx);
848 fjy0 = _mm_add_ps(fjy0,ty);
849 fjz0 = _mm_add_ps(fjz0,tz);
850
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
854
855 /* REACTION-FIELD ELECTROSTATICS */
856 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
857 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
858
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm_andnot_ps(dummy_mask,velec);
861 velecsum = _mm_add_ps(velecsum,velec);
862
863 fscal = felec;
864
865 fscal = _mm_andnot_ps(dummy_mask,fscal);
866
867 /* Calculate temporary vectorial force */
868 tx = _mm_mul_ps(fscal,dx11);
869 ty = _mm_mul_ps(fscal,dy11);
870 tz = _mm_mul_ps(fscal,dz11);
871
872 /* Update vectorial force */
873 fix1 = _mm_add_ps(fix1,tx);
874 fiy1 = _mm_add_ps(fiy1,ty);
875 fiz1 = _mm_add_ps(fiz1,tz);
876
877 fjx1 = _mm_add_ps(fjx1,tx);
878 fjy1 = _mm_add_ps(fjy1,ty);
879 fjz1 = _mm_add_ps(fjz1,tz);
880
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
884
885 /* REACTION-FIELD ELECTROSTATICS */
886 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
887 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
888
889 /* Update potential sum for this i atom from the interaction with this j atom. */
890 velec = _mm_andnot_ps(dummy_mask,velec);
891 velecsum = _mm_add_ps(velecsum,velec);
892
893 fscal = felec;
894
895 fscal = _mm_andnot_ps(dummy_mask,fscal);
896
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_ps(fscal,dx12);
899 ty = _mm_mul_ps(fscal,dy12);
900 tz = _mm_mul_ps(fscal,dz12);
901
902 /* Update vectorial force */
903 fix1 = _mm_add_ps(fix1,tx);
904 fiy1 = _mm_add_ps(fiy1,ty);
905 fiz1 = _mm_add_ps(fiz1,tz);
906
907 fjx2 = _mm_add_ps(fjx2,tx);
908 fjy2 = _mm_add_ps(fjy2,ty);
909 fjz2 = _mm_add_ps(fjz2,tz);
910
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
914
915 /* REACTION-FIELD ELECTROSTATICS */
916 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
917 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
918
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm_andnot_ps(dummy_mask,velec);
921 velecsum = _mm_add_ps(velecsum,velec);
922
923 fscal = felec;
924
925 fscal = _mm_andnot_ps(dummy_mask,fscal);
926
927 /* Calculate temporary vectorial force */
928 tx = _mm_mul_ps(fscal,dx20);
929 ty = _mm_mul_ps(fscal,dy20);
930 tz = _mm_mul_ps(fscal,dz20);
931
932 /* Update vectorial force */
933 fix2 = _mm_add_ps(fix2,tx);
934 fiy2 = _mm_add_ps(fiy2,ty);
935 fiz2 = _mm_add_ps(fiz2,tz);
936
937 fjx0 = _mm_add_ps(fjx0,tx);
938 fjy0 = _mm_add_ps(fjy0,ty);
939 fjz0 = _mm_add_ps(fjz0,tz);
940
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
944
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
947 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
948
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm_andnot_ps(dummy_mask,velec);
951 velecsum = _mm_add_ps(velecsum,velec);
952
953 fscal = felec;
954
955 fscal = _mm_andnot_ps(dummy_mask,fscal);
956
957 /* Calculate temporary vectorial force */
958 tx = _mm_mul_ps(fscal,dx21);
959 ty = _mm_mul_ps(fscal,dy21);
960 tz = _mm_mul_ps(fscal,dz21);
961
962 /* Update vectorial force */
963 fix2 = _mm_add_ps(fix2,tx);
964 fiy2 = _mm_add_ps(fiy2,ty);
965 fiz2 = _mm_add_ps(fiz2,tz);
966
967 fjx1 = _mm_add_ps(fjx1,tx);
968 fjy1 = _mm_add_ps(fjy1,ty);
969 fjz1 = _mm_add_ps(fjz1,tz);
970
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
974
975 /* REACTION-FIELD ELECTROSTATICS */
976 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
977 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
978
979 /* Update potential sum for this i atom from the interaction with this j atom. */
980 velec = _mm_andnot_ps(dummy_mask,velec);
981 velecsum = _mm_add_ps(velecsum,velec);
982
983 fscal = felec;
984
985 fscal = _mm_andnot_ps(dummy_mask,fscal);
986
987 /* Calculate temporary vectorial force */
988 tx = _mm_mul_ps(fscal,dx22);
989 ty = _mm_mul_ps(fscal,dy22);
990 tz = _mm_mul_ps(fscal,dz22);
991
992 /* Update vectorial force */
993 fix2 = _mm_add_ps(fix2,tx);
994 fiy2 = _mm_add_ps(fiy2,ty);
995 fiz2 = _mm_add_ps(fiz2,tz);
996
997 fjx2 = _mm_add_ps(fjx2,tx);
998 fjy2 = _mm_add_ps(fjy2,ty);
999 fjz2 = _mm_add_ps(fjz2,tz);
1000
1001 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1002 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1003 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1004 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1005
1006 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1007 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1008
1009 /* Inner loop uses 324 flops */
1010 }
1011
1012 /* End of innermost loop */
1013
1014 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1015 f+i_coord_offset,fshift+i_shift_offset);
1016
1017 ggid = gid[iidx];
1018 /* Update potential energies */
1019 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1020 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1021
1022 /* Increment number of inner iterations */
1023 inneriter += j_index_end - j_index_start;
1024
1025 /* Outer loop uses 20 flops */
1026 }
1027
1028 /* Increment number of outer iterations */
1029 outeriter += nri;
1030
1031 /* Update outer/inner flops */
1032
1033 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*324);
1034 }
1035 /*
1036 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse4_1_single
1037 * Electrostatics interaction: ReactionField
1038 * VdW interaction: CubicSplineTable
1039 * Geometry: Water3-Water3
1040 * Calculate force/pot: Force
1041 */
1042 void
1043 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse4_1_single
1044 (t_nblist * gmx_restrict nlist,
1045 rvec * gmx_restrict xx,
1046 rvec * gmx_restrict ff,
1047 t_forcerec * gmx_restrict fr,
1048 t_mdatoms * gmx_restrict mdatoms,
1049 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1050 t_nrnb * gmx_restrict nrnb)
1051 {
1052 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1053 * just 0 for non-waters.
1054 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1055 * jnr indices corresponding to data put in the four positions in the SIMD register.
1056 */
1057 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1058 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1059 int jnrA,jnrB,jnrC,jnrD;
1060 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1061 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1062 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1063 real rcutoff_scalar;
1064 real *shiftvec,*fshift,*x,*f;
1065 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1066 real scratch[4*DIM];
1067 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1068 int vdwioffset0;
1069 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1070 int vdwioffset1;
1071 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1072 int vdwioffset2;
1073 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1074 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1075 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1076 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1077 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1078 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1079 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1080 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1081 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1082 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1083 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1084 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1085 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1086 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1087 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1088 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1089 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1090 real *charge;
1091 int nvdwtype;
1092 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1093 int *vdwtype;
1094 real *vdwparam;
1095 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1096 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1097 __m128i vfitab;
1098 __m128i ifour = _mm_set1_epi32(4);
1099 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1100 real *vftab;
1101 __m128 dummy_mask,cutoff_mask;
1102 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1103 __m128 one = _mm_set1_ps(1.0);
1104 __m128 two = _mm_set1_ps(2.0);
1105 x = xx[0];
1106 f = ff[0];
1107
1108 nri = nlist->nri;
1109 iinr = nlist->iinr;
1110 jindex = nlist->jindex;
1111 jjnr = nlist->jjnr;
1112 shiftidx = nlist->shift;
1113 gid = nlist->gid;
1114 shiftvec = fr->shift_vec[0];
1115 fshift = fr->fshift[0];
1116 facel = _mm_set1_ps(fr->epsfac);
1117 charge = mdatoms->chargeA;
1118 krf = _mm_set1_ps(fr->ic->k_rf);
1119 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1120 crf = _mm_set1_ps(fr->ic->c_rf);
1121 nvdwtype = fr->ntype;
1122 vdwparam = fr->nbfp;
1123 vdwtype = mdatoms->typeA;
1124
1125 vftab = kernel_data->table_vdw->data;
1126 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1127
1128 /* Setup water-specific parameters */
1129 inr = nlist->iinr[0];
1130 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1131 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1132 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1134
1135 jq0 = _mm_set1_ps(charge[inr+0]);
1136 jq1 = _mm_set1_ps(charge[inr+1]);
1137 jq2 = _mm_set1_ps(charge[inr+2]);
1138 vdwjidx0A = 2*vdwtype[inr+0];
1139 qq00 = _mm_mul_ps(iq0,jq0);
1140 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1141 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1142 qq01 = _mm_mul_ps(iq0,jq1);
1143 qq02 = _mm_mul_ps(iq0,jq2);
1144 qq10 = _mm_mul_ps(iq1,jq0);
1145 qq11 = _mm_mul_ps(iq1,jq1);
1146 qq12 = _mm_mul_ps(iq1,jq2);
1147 qq20 = _mm_mul_ps(iq2,jq0);
1148 qq21 = _mm_mul_ps(iq2,jq1);
1149 qq22 = _mm_mul_ps(iq2,jq2);
1150
1151 /* Avoid stupid compiler warnings */
1152 jnrA = jnrB = jnrC = jnrD = 0;
1153 j_coord_offsetA = 0;
1154 j_coord_offsetB = 0;
1155 j_coord_offsetC = 0;
1156 j_coord_offsetD = 0;
1157
1158 outeriter = 0;
1159 inneriter = 0;
1160
1161 for(iidx=0;iidx<4*DIM;iidx++)
1162 {
1163 scratch[iidx] = 0.0;
1164 }
1165
1166 /* Start outer loop over neighborlists */
1167 for(iidx=0; iidx<nri; iidx++)
1168 {
1169 /* Load shift vector for this list */
1170 i_shift_offset = DIM*shiftidx[iidx];
1171
1172 /* Load limits for loop over neighbors */
1173 j_index_start = jindex[iidx];
1174 j_index_end = jindex[iidx+1];
1175
1176 /* Get outer coordinate index */
1177 inr = iinr[iidx];
1178 i_coord_offset = DIM*inr;
1179
1180 /* Load i particle coords and add shift vector */
1181 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1183
1184 fix0 = _mm_setzero_ps();
1185 fiy0 = _mm_setzero_ps();
1186 fiz0 = _mm_setzero_ps();
1187 fix1 = _mm_setzero_ps();
1188 fiy1 = _mm_setzero_ps();
1189 fiz1 = _mm_setzero_ps();
1190 fix2 = _mm_setzero_ps();
1191 fiy2 = _mm_setzero_ps();
1192 fiz2 = _mm_setzero_ps();
1193
1194 /* Start inner kernel loop */
1195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1196 {
1197
1198 /* Get j neighbor index, and coordinate index */
1199 jnrA = jjnr[jidx];
1200 jnrB = jjnr[jidx+1];
1201 jnrC = jjnr[jidx+2];
1202 jnrD = jjnr[jidx+3];
1203 j_coord_offsetA = DIM*jnrA;
1204 j_coord_offsetB = DIM*jnrB;
1205 j_coord_offsetC = DIM*jnrC;
1206 j_coord_offsetD = DIM*jnrD;
1207
1208 /* load j atom coordinates */
1209 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1210 x+j_coord_offsetC,x+j_coord_offsetD,
1211 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1212
1213 /* Calculate displacement vector */
1214 dx00 = _mm_sub_ps(ix0,jx0);
1215 dy00 = _mm_sub_ps(iy0,jy0);
1216 dz00 = _mm_sub_ps(iz0,jz0);
1217 dx01 = _mm_sub_ps(ix0,jx1);
1218 dy01 = _mm_sub_ps(iy0,jy1);
1219 dz01 = _mm_sub_ps(iz0,jz1);
1220 dx02 = _mm_sub_ps(ix0,jx2);
1221 dy02 = _mm_sub_ps(iy0,jy2);
1222 dz02 = _mm_sub_ps(iz0,jz2);
1223 dx10 = _mm_sub_ps(ix1,jx0);
1224 dy10 = _mm_sub_ps(iy1,jy0);
1225 dz10 = _mm_sub_ps(iz1,jz0);
1226 dx11 = _mm_sub_ps(ix1,jx1);
1227 dy11 = _mm_sub_ps(iy1,jy1);
1228 dz11 = _mm_sub_ps(iz1,jz1);
1229 dx12 = _mm_sub_ps(ix1,jx2);
1230 dy12 = _mm_sub_ps(iy1,jy2);
1231 dz12 = _mm_sub_ps(iz1,jz2);
1232 dx20 = _mm_sub_ps(ix2,jx0);
1233 dy20 = _mm_sub_ps(iy2,jy0);
1234 dz20 = _mm_sub_ps(iz2,jz0);
1235 dx21 = _mm_sub_ps(ix2,jx1);
1236 dy21 = _mm_sub_ps(iy2,jy1);
1237 dz21 = _mm_sub_ps(iz2,jz1);
1238 dx22 = _mm_sub_ps(ix2,jx2);
1239 dy22 = _mm_sub_ps(iy2,jy2);
1240 dz22 = _mm_sub_ps(iz2,jz2);
1241
1242 /* Calculate squared distance and things based on it */
1243 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1244 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1245 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1246 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1247 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1248 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1249 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1250 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1251 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1252
1253 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1254 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1255 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1256 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1257 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1258 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1259 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1260 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1261 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1262
1263 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1264 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1265 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1266 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1267 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1268 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1269 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1270 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1271 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1272
1273 fjx0 = _mm_setzero_ps();
1274 fjy0 = _mm_setzero_ps();
1275 fjz0 = _mm_setzero_ps();
1276 fjx1 = _mm_setzero_ps();
1277 fjy1 = _mm_setzero_ps();
1278 fjz1 = _mm_setzero_ps();
1279 fjx2 = _mm_setzero_ps();
1280 fjy2 = _mm_setzero_ps();
1281 fjz2 = _mm_setzero_ps();
1282
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1286
1287 r00 = _mm_mul_ps(rsq00,rinv00);
1288
1289 /* Calculate table index by multiplying r with table scale and truncate to integer */
1290 rt = _mm_mul_ps(r00,vftabscale);
1291 vfitab = _mm_cvttps_epi32(rt);
1292 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1293 vfitab = _mm_slli_epi32(vfitab,3);
1294
1295 /* REACTION-FIELD ELECTROSTATICS */
1296 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1297
1298 /* CUBIC SPLINE TABLE DISPERSION */
1299 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1300 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1301 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1302 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1303 _MM_TRANSPOSE4_PS(Y,F,G,H);
1304 Heps = _mm_mul_ps(vfeps,H);
1305 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1306 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1307 fvdw6 = _mm_mul_ps(c6_00,FF);
1308
1309 /* CUBIC SPLINE TABLE REPULSION */
1310 vfitab = _mm_add_epi32(vfitab,ifour);
1311 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1312 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1313 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1314 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1315 _MM_TRANSPOSE4_PS(Y,F,G,H);
1316 Heps = _mm_mul_ps(vfeps,H);
1317 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1318 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1319 fvdw12 = _mm_mul_ps(c12_00,FF);
1320 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1321
1322 fscal = _mm_add_ps(felec,fvdw);
1323
1324 /* Calculate temporary vectorial force */
1325 tx = _mm_mul_ps(fscal,dx00);
1326 ty = _mm_mul_ps(fscal,dy00);
1327 tz = _mm_mul_ps(fscal,dz00);
1328
1329 /* Update vectorial force */
1330 fix0 = _mm_add_ps(fix0,tx);
1331 fiy0 = _mm_add_ps(fiy0,ty);
1332 fiz0 = _mm_add_ps(fiz0,tz);
1333
1334 fjx0 = _mm_add_ps(fjx0,tx);
1335 fjy0 = _mm_add_ps(fjy0,ty);
1336 fjz0 = _mm_add_ps(fjz0,tz);
1337
1338 /**************************
1339 * CALCULATE INTERACTIONS *
1340 **************************/
1341
1342 /* REACTION-FIELD ELECTROSTATICS */
1343 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1344
1345 fscal = felec;
1346
1347 /* Calculate temporary vectorial force */
1348 tx = _mm_mul_ps(fscal,dx01);
1349 ty = _mm_mul_ps(fscal,dy01);
1350 tz = _mm_mul_ps(fscal,dz01);
1351
1352 /* Update vectorial force */
1353 fix0 = _mm_add_ps(fix0,tx);
1354 fiy0 = _mm_add_ps(fiy0,ty);
1355 fiz0 = _mm_add_ps(fiz0,tz);
1356
1357 fjx1 = _mm_add_ps(fjx1,tx);
1358 fjy1 = _mm_add_ps(fjy1,ty);
1359 fjz1 = _mm_add_ps(fjz1,tz);
1360
1361 /**************************
1362 * CALCULATE INTERACTIONS *
1363 **************************/
1364
1365 /* REACTION-FIELD ELECTROSTATICS */
1366 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1367
1368 fscal = felec;
1369
1370 /* Calculate temporary vectorial force */
1371 tx = _mm_mul_ps(fscal,dx02);
1372 ty = _mm_mul_ps(fscal,dy02);
1373 tz = _mm_mul_ps(fscal,dz02);
1374
1375 /* Update vectorial force */
1376 fix0 = _mm_add_ps(fix0,tx);
1377 fiy0 = _mm_add_ps(fiy0,ty);
1378 fiz0 = _mm_add_ps(fiz0,tz);
1379
1380 fjx2 = _mm_add_ps(fjx2,tx);
1381 fjy2 = _mm_add_ps(fjy2,ty);
1382 fjz2 = _mm_add_ps(fjz2,tz);
1383
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1387
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1390
1391 fscal = felec;
1392
1393 /* Calculate temporary vectorial force */
1394 tx = _mm_mul_ps(fscal,dx10);
1395 ty = _mm_mul_ps(fscal,dy10);
1396 tz = _mm_mul_ps(fscal,dz10);
1397
1398 /* Update vectorial force */
1399 fix1 = _mm_add_ps(fix1,tx);
1400 fiy1 = _mm_add_ps(fiy1,ty);
1401 fiz1 = _mm_add_ps(fiz1,tz);
1402
1403 fjx0 = _mm_add_ps(fjx0,tx);
1404 fjy0 = _mm_add_ps(fjy0,ty);
1405 fjz0 = _mm_add_ps(fjz0,tz);
1406
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1410
1411 /* REACTION-FIELD ELECTROSTATICS */
1412 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1413
1414 fscal = felec;
1415
1416 /* Calculate temporary vectorial force */
1417 tx = _mm_mul_ps(fscal,dx11);
1418 ty = _mm_mul_ps(fscal,dy11);
1419 tz = _mm_mul_ps(fscal,dz11);
1420
1421 /* Update vectorial force */
1422 fix1 = _mm_add_ps(fix1,tx);
1423 fiy1 = _mm_add_ps(fiy1,ty);
1424 fiz1 = _mm_add_ps(fiz1,tz);
1425
1426 fjx1 = _mm_add_ps(fjx1,tx);
1427 fjy1 = _mm_add_ps(fjy1,ty);
1428 fjz1 = _mm_add_ps(fjz1,tz);
1429
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1433
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1436
1437 fscal = felec;
1438
1439 /* Calculate temporary vectorial force */
1440 tx = _mm_mul_ps(fscal,dx12);
1441 ty = _mm_mul_ps(fscal,dy12);
1442 tz = _mm_mul_ps(fscal,dz12);
1443
1444 /* Update vectorial force */
1445 fix1 = _mm_add_ps(fix1,tx);
1446 fiy1 = _mm_add_ps(fiy1,ty);
1447 fiz1 = _mm_add_ps(fiz1,tz);
1448
1449 fjx2 = _mm_add_ps(fjx2,tx);
1450 fjy2 = _mm_add_ps(fjy2,ty);
1451 fjz2 = _mm_add_ps(fjz2,tz);
1452
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1456
1457 /* REACTION-FIELD ELECTROSTATICS */
1458 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1459
1460 fscal = felec;
1461
1462 /* Calculate temporary vectorial force */
1463 tx = _mm_mul_ps(fscal,dx20);
1464 ty = _mm_mul_ps(fscal,dy20);
1465 tz = _mm_mul_ps(fscal,dz20);
1466
1467 /* Update vectorial force */
1468 fix2 = _mm_add_ps(fix2,tx);
1469 fiy2 = _mm_add_ps(fiy2,ty);
1470 fiz2 = _mm_add_ps(fiz2,tz);
1471
1472 fjx0 = _mm_add_ps(fjx0,tx);
1473 fjy0 = _mm_add_ps(fjy0,ty);
1474 fjz0 = _mm_add_ps(fjz0,tz);
1475
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1479
1480 /* REACTION-FIELD ELECTROSTATICS */
1481 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1482
1483 fscal = felec;
1484
1485 /* Calculate temporary vectorial force */
1486 tx = _mm_mul_ps(fscal,dx21);
1487 ty = _mm_mul_ps(fscal,dy21);
1488 tz = _mm_mul_ps(fscal,dz21);
1489
1490 /* Update vectorial force */
1491 fix2 = _mm_add_ps(fix2,tx);
1492 fiy2 = _mm_add_ps(fiy2,ty);
1493 fiz2 = _mm_add_ps(fiz2,tz);
1494
1495 fjx1 = _mm_add_ps(fjx1,tx);
1496 fjy1 = _mm_add_ps(fjy1,ty);
1497 fjz1 = _mm_add_ps(fjz1,tz);
1498
1499 /**************************
1500 * CALCULATE INTERACTIONS *
1501 **************************/
1502
1503 /* REACTION-FIELD ELECTROSTATICS */
1504 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1505
1506 fscal = felec;
1507
1508 /* Calculate temporary vectorial force */
1509 tx = _mm_mul_ps(fscal,dx22);
1510 ty = _mm_mul_ps(fscal,dy22);
1511 tz = _mm_mul_ps(fscal,dz22);
1512
1513 /* Update vectorial force */
1514 fix2 = _mm_add_ps(fix2,tx);
1515 fiy2 = _mm_add_ps(fiy2,ty);
1516 fiz2 = _mm_add_ps(fiz2,tz);
1517
1518 fjx2 = _mm_add_ps(fjx2,tx);
1519 fjy2 = _mm_add_ps(fjy2,ty);
1520 fjz2 = _mm_add_ps(fjz2,tz);
1521
1522 fjptrA = f+j_coord_offsetA;
1523 fjptrB = f+j_coord_offsetB;
1524 fjptrC = f+j_coord_offsetC;
1525 fjptrD = f+j_coord_offsetD;
1526
1527 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1528 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1529
1530 /* Inner loop uses 270 flops */
1531 }
1532
1533 if(jidx<j_index_end)
1534 {
1535
1536 /* Get j neighbor index, and coordinate index */
1537 jnrlistA = jjnr[jidx];
1538 jnrlistB = jjnr[jidx+1];
1539 jnrlistC = jjnr[jidx+2];
1540 jnrlistD = jjnr[jidx+3];
1541 /* Sign of each element will be negative for non-real atoms.
1542 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1543 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1544 */
1545 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1546 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1547 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1548 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1549 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1550 j_coord_offsetA = DIM*jnrA;
1551 j_coord_offsetB = DIM*jnrB;
1552 j_coord_offsetC = DIM*jnrC;
1553 j_coord_offsetD = DIM*jnrD;
1554
1555 /* load j atom coordinates */
1556 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1557 x+j_coord_offsetC,x+j_coord_offsetD,
1558 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1559
1560 /* Calculate displacement vector */
1561 dx00 = _mm_sub_ps(ix0,jx0);
1562 dy00 = _mm_sub_ps(iy0,jy0);
1563 dz00 = _mm_sub_ps(iz0,jz0);
1564 dx01 = _mm_sub_ps(ix0,jx1);
1565 dy01 = _mm_sub_ps(iy0,jy1);
1566 dz01 = _mm_sub_ps(iz0,jz1);
1567 dx02 = _mm_sub_ps(ix0,jx2);
1568 dy02 = _mm_sub_ps(iy0,jy2);
1569 dz02 = _mm_sub_ps(iz0,jz2);
1570 dx10 = _mm_sub_ps(ix1,jx0);
1571 dy10 = _mm_sub_ps(iy1,jy0);
1572 dz10 = _mm_sub_ps(iz1,jz0);
1573 dx11 = _mm_sub_ps(ix1,jx1);
1574 dy11 = _mm_sub_ps(iy1,jy1);
1575 dz11 = _mm_sub_ps(iz1,jz1);
1576 dx12 = _mm_sub_ps(ix1,jx2);
1577 dy12 = _mm_sub_ps(iy1,jy2);
1578 dz12 = _mm_sub_ps(iz1,jz2);
1579 dx20 = _mm_sub_ps(ix2,jx0);
1580 dy20 = _mm_sub_ps(iy2,jy0);
1581 dz20 = _mm_sub_ps(iz2,jz0);
1582 dx21 = _mm_sub_ps(ix2,jx1);
1583 dy21 = _mm_sub_ps(iy2,jy1);
1584 dz21 = _mm_sub_ps(iz2,jz1);
1585 dx22 = _mm_sub_ps(ix2,jx2);
1586 dy22 = _mm_sub_ps(iy2,jy2);
1587 dz22 = _mm_sub_ps(iz2,jz2);
1588
1589 /* Calculate squared distance and things based on it */
1590 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1591 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1592 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1593 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1594 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1595 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1596 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1597 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1598 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1599
1600 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1601 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1602 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1603 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1604 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1605 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1606 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1607 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1608 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1609
1610 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1611 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1612 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1613 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1614 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1615 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1616 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1617 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1618 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1619
1620 fjx0 = _mm_setzero_ps();
1621 fjy0 = _mm_setzero_ps();
1622 fjz0 = _mm_setzero_ps();
1623 fjx1 = _mm_setzero_ps();
1624 fjy1 = _mm_setzero_ps();
1625 fjz1 = _mm_setzero_ps();
1626 fjx2 = _mm_setzero_ps();
1627 fjy2 = _mm_setzero_ps();
1628 fjz2 = _mm_setzero_ps();
1629
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1633
1634 r00 = _mm_mul_ps(rsq00,rinv00);
1635 r00 = _mm_andnot_ps(dummy_mask,r00);
1636
1637 /* Calculate table index by multiplying r with table scale and truncate to integer */
1638 rt = _mm_mul_ps(r00,vftabscale);
1639 vfitab = _mm_cvttps_epi32(rt);
1640 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1641 vfitab = _mm_slli_epi32(vfitab,3);
1642
1643 /* REACTION-FIELD ELECTROSTATICS */
1644 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1645
1646 /* CUBIC SPLINE TABLE DISPERSION */
1647 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1648 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1649 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1650 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1651 _MM_TRANSPOSE4_PS(Y,F,G,H);
1652 Heps = _mm_mul_ps(vfeps,H);
1653 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1654 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1655 fvdw6 = _mm_mul_ps(c6_00,FF);
1656
1657 /* CUBIC SPLINE TABLE REPULSION */
1658 vfitab = _mm_add_epi32(vfitab,ifour);
1659 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1660 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1661 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1662 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1663 _MM_TRANSPOSE4_PS(Y,F,G,H);
1664 Heps = _mm_mul_ps(vfeps,H);
1665 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1666 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1667 fvdw12 = _mm_mul_ps(c12_00,FF);
1668 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1669
1670 fscal = _mm_add_ps(felec,fvdw);
1671
1672 fscal = _mm_andnot_ps(dummy_mask,fscal);
1673
1674 /* Calculate temporary vectorial force */
1675 tx = _mm_mul_ps(fscal,dx00);
1676 ty = _mm_mul_ps(fscal,dy00);
1677 tz = _mm_mul_ps(fscal,dz00);
1678
1679 /* Update vectorial force */
1680 fix0 = _mm_add_ps(fix0,tx);
1681 fiy0 = _mm_add_ps(fiy0,ty);
1682 fiz0 = _mm_add_ps(fiz0,tz);
1683
1684 fjx0 = _mm_add_ps(fjx0,tx);
1685 fjy0 = _mm_add_ps(fjy0,ty);
1686 fjz0 = _mm_add_ps(fjz0,tz);
1687
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1691
1692 /* REACTION-FIELD ELECTROSTATICS */
1693 felec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1694
1695 fscal = felec;
1696
1697 fscal = _mm_andnot_ps(dummy_mask,fscal);
1698
1699 /* Calculate temporary vectorial force */
1700 tx = _mm_mul_ps(fscal,dx01);
1701 ty = _mm_mul_ps(fscal,dy01);
1702 tz = _mm_mul_ps(fscal,dz01);
1703
1704 /* Update vectorial force */
1705 fix0 = _mm_add_ps(fix0,tx);
1706 fiy0 = _mm_add_ps(fiy0,ty);
1707 fiz0 = _mm_add_ps(fiz0,tz);
1708
1709 fjx1 = _mm_add_ps(fjx1,tx);
1710 fjy1 = _mm_add_ps(fjy1,ty);
1711 fjz1 = _mm_add_ps(fjz1,tz);
1712
1713 /**************************
1714 * CALCULATE INTERACTIONS *
1715 **************************/
1716
1717 /* REACTION-FIELD ELECTROSTATICS */
1718 felec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1719
1720 fscal = felec;
1721
1722 fscal = _mm_andnot_ps(dummy_mask,fscal);
1723
1724 /* Calculate temporary vectorial force */
1725 tx = _mm_mul_ps(fscal,dx02);
1726 ty = _mm_mul_ps(fscal,dy02);
1727 tz = _mm_mul_ps(fscal,dz02);
1728
1729 /* Update vectorial force */
1730 fix0 = _mm_add_ps(fix0,tx);
1731 fiy0 = _mm_add_ps(fiy0,ty);
1732 fiz0 = _mm_add_ps(fiz0,tz);
1733
1734 fjx2 = _mm_add_ps(fjx2,tx);
1735 fjy2 = _mm_add_ps(fjy2,ty);
1736 fjz2 = _mm_add_ps(fjz2,tz);
1737
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1741
1742 /* REACTION-FIELD ELECTROSTATICS */
1743 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1744
1745 fscal = felec;
1746
1747 fscal = _mm_andnot_ps(dummy_mask,fscal);
1748
1749 /* Calculate temporary vectorial force */
1750 tx = _mm_mul_ps(fscal,dx10);
1751 ty = _mm_mul_ps(fscal,dy10);
1752 tz = _mm_mul_ps(fscal,dz10);
1753
1754 /* Update vectorial force */
1755 fix1 = _mm_add_ps(fix1,tx);
1756 fiy1 = _mm_add_ps(fiy1,ty);
1757 fiz1 = _mm_add_ps(fiz1,tz);
1758
1759 fjx0 = _mm_add_ps(fjx0,tx);
1760 fjy0 = _mm_add_ps(fjy0,ty);
1761 fjz0 = _mm_add_ps(fjz0,tz);
1762
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1766
1767 /* REACTION-FIELD ELECTROSTATICS */
1768 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1769
1770 fscal = felec;
1771
1772 fscal = _mm_andnot_ps(dummy_mask,fscal);
1773
1774 /* Calculate temporary vectorial force */
1775 tx = _mm_mul_ps(fscal,dx11);
1776 ty = _mm_mul_ps(fscal,dy11);
1777 tz = _mm_mul_ps(fscal,dz11);
1778
1779 /* Update vectorial force */
1780 fix1 = _mm_add_ps(fix1,tx);
1781 fiy1 = _mm_add_ps(fiy1,ty);
1782 fiz1 = _mm_add_ps(fiz1,tz);
1783
1784 fjx1 = _mm_add_ps(fjx1,tx);
1785 fjy1 = _mm_add_ps(fjy1,ty);
1786 fjz1 = _mm_add_ps(fjz1,tz);
1787
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1791
1792 /* REACTION-FIELD ELECTROSTATICS */
1793 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1794
1795 fscal = felec;
1796
1797 fscal = _mm_andnot_ps(dummy_mask,fscal);
1798
1799 /* Calculate temporary vectorial force */
1800 tx = _mm_mul_ps(fscal,dx12);
1801 ty = _mm_mul_ps(fscal,dy12);
1802 tz = _mm_mul_ps(fscal,dz12);
1803
1804 /* Update vectorial force */
1805 fix1 = _mm_add_ps(fix1,tx);
1806 fiy1 = _mm_add_ps(fiy1,ty);
1807 fiz1 = _mm_add_ps(fiz1,tz);
1808
1809 fjx2 = _mm_add_ps(fjx2,tx);
1810 fjy2 = _mm_add_ps(fjy2,ty);
1811 fjz2 = _mm_add_ps(fjz2,tz);
1812
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1816
1817 /* REACTION-FIELD ELECTROSTATICS */
1818 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1819
1820 fscal = felec;
1821
1822 fscal = _mm_andnot_ps(dummy_mask,fscal);
1823
1824 /* Calculate temporary vectorial force */
1825 tx = _mm_mul_ps(fscal,dx20);
1826 ty = _mm_mul_ps(fscal,dy20);
1827 tz = _mm_mul_ps(fscal,dz20);
1828
1829 /* Update vectorial force */
1830 fix2 = _mm_add_ps(fix2,tx);
1831 fiy2 = _mm_add_ps(fiy2,ty);
1832 fiz2 = _mm_add_ps(fiz2,tz);
1833
1834 fjx0 = _mm_add_ps(fjx0,tx);
1835 fjy0 = _mm_add_ps(fjy0,ty);
1836 fjz0 = _mm_add_ps(fjz0,tz);
1837
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1841
1842 /* REACTION-FIELD ELECTROSTATICS */
1843 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1844
1845 fscal = felec;
1846
1847 fscal = _mm_andnot_ps(dummy_mask,fscal);
1848
1849 /* Calculate temporary vectorial force */
1850 tx = _mm_mul_ps(fscal,dx21);
1851 ty = _mm_mul_ps(fscal,dy21);
1852 tz = _mm_mul_ps(fscal,dz21);
1853
1854 /* Update vectorial force */
1855 fix2 = _mm_add_ps(fix2,tx);
1856 fiy2 = _mm_add_ps(fiy2,ty);
1857 fiz2 = _mm_add_ps(fiz2,tz);
1858
1859 fjx1 = _mm_add_ps(fjx1,tx);
1860 fjy1 = _mm_add_ps(fjy1,ty);
1861 fjz1 = _mm_add_ps(fjz1,tz);
1862
1863 /**************************
1864 * CALCULATE INTERACTIONS *
1865 **************************/
1866
1867 /* REACTION-FIELD ELECTROSTATICS */
1868 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1869
1870 fscal = felec;
1871
1872 fscal = _mm_andnot_ps(dummy_mask,fscal);
1873
1874 /* Calculate temporary vectorial force */
1875 tx = _mm_mul_ps(fscal,dx22);
1876 ty = _mm_mul_ps(fscal,dy22);
1877 tz = _mm_mul_ps(fscal,dz22);
1878
1879 /* Update vectorial force */
1880 fix2 = _mm_add_ps(fix2,tx);
1881 fiy2 = _mm_add_ps(fiy2,ty);
1882 fiz2 = _mm_add_ps(fiz2,tz);
1883
1884 fjx2 = _mm_add_ps(fjx2,tx);
1885 fjy2 = _mm_add_ps(fjy2,ty);
1886 fjz2 = _mm_add_ps(fjz2,tz);
1887
1888 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1889 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1890 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1891 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1892
1893 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1894 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1895
1896 /* Inner loop uses 271 flops */
1897 }
1898
1899 /* End of innermost loop */
1900
1901 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1902 f+i_coord_offset,fshift+i_shift_offset);
1903
1904 /* Increment number of inner iterations */
1905 inneriter += j_index_end - j_index_start;
1906
1907 /* Outer loop uses 18 flops */
1908 }
1909
1910 /* Increment number of outer iterations */
1911 outeriter += nri;
1912
1913 /* Update outer/inner flops */
1914
1915 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271);
1916 }
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