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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_single.c
blob517739fdcfd1eb2752814a0441dd84a6d92a09c8
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 sse2_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_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_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 vdwioffset3;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
110 real *charge;
111 int nvdwtype;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 int *vdwtype;
114 real *vdwparam;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
117 __m128 dummy_mask,cutoff_mask;
118 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
119 __m128 one = _mm_set1_ps(1.0);
120 __m128 two = _mm_set1_ps(2.0);
121 x = xx[0];
122 f = ff[0];
123
124 nri = nlist->nri;
125 iinr = nlist->iinr;
126 jindex = nlist->jindex;
127 jjnr = nlist->jjnr;
128 shiftidx = nlist->shift;
129 gid = nlist->gid;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 krf = _mm_set1_ps(fr->ic->k_rf);
135 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
136 crf = _mm_set1_ps(fr->ic->c_rf);
137 nvdwtype = fr->ntype;
138 vdwparam = fr->nbfp;
139 vdwtype = mdatoms->typeA;
140
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147
148 jq1 = _mm_set1_ps(charge[inr+1]);
149 jq2 = _mm_set1_ps(charge[inr+2]);
150 jq3 = _mm_set1_ps(charge[inr+3]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq11 = _mm_mul_ps(iq1,jq1);
155 qq12 = _mm_mul_ps(iq1,jq2);
156 qq13 = _mm_mul_ps(iq1,jq3);
157 qq21 = _mm_mul_ps(iq2,jq1);
158 qq22 = _mm_mul_ps(iq2,jq2);
159 qq23 = _mm_mul_ps(iq2,jq3);
160 qq31 = _mm_mul_ps(iq3,jq1);
161 qq32 = _mm_mul_ps(iq3,jq2);
162 qq33 = _mm_mul_ps(iq3,jq3);
163
164 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
165 rcutoff_scalar = fr->rcoulomb;
166 rcutoff = _mm_set1_ps(rcutoff_scalar);
167 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
168
169 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
170 rvdw = _mm_set1_ps(fr->rvdw);
171
172 /* Avoid stupid compiler warnings */
173 jnrA = jnrB = jnrC = jnrD = 0;
174 j_coord_offsetA = 0;
175 j_coord_offsetB = 0;
176 j_coord_offsetC = 0;
177 j_coord_offsetD = 0;
178
179 outeriter = 0;
180 inneriter = 0;
181
182 for(iidx=0;iidx<4*DIM;iidx++)
183 {
184 scratch[iidx] = 0.0;
185 }
186
187 /* Start outer loop over neighborlists */
188 for(iidx=0; iidx<nri; iidx++)
189 {
190 /* Load shift vector for this list */
191 i_shift_offset = DIM*shiftidx[iidx];
192
193 /* Load limits for loop over neighbors */
194 j_index_start = jindex[iidx];
195 j_index_end = jindex[iidx+1];
196
197 /* Get outer coordinate index */
198 inr = iinr[iidx];
199 i_coord_offset = DIM*inr;
200
201 /* Load i particle coords and add shift vector */
202 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
203 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
204
205 fix0 = _mm_setzero_ps();
206 fiy0 = _mm_setzero_ps();
207 fiz0 = _mm_setzero_ps();
208 fix1 = _mm_setzero_ps();
209 fiy1 = _mm_setzero_ps();
210 fiz1 = _mm_setzero_ps();
211 fix2 = _mm_setzero_ps();
212 fiy2 = _mm_setzero_ps();
213 fiz2 = _mm_setzero_ps();
214 fix3 = _mm_setzero_ps();
215 fiy3 = _mm_setzero_ps();
216 fiz3 = _mm_setzero_ps();
217
218 /* Reset potential sums */
219 velecsum = _mm_setzero_ps();
220 vvdwsum = _mm_setzero_ps();
221
222 /* Start inner kernel loop */
223 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 {
225
226 /* Get j neighbor index, and coordinate index */
227 jnrA = jjnr[jidx];
228 jnrB = jjnr[jidx+1];
229 jnrC = jjnr[jidx+2];
230 jnrD = jjnr[jidx+3];
231 j_coord_offsetA = DIM*jnrA;
232 j_coord_offsetB = DIM*jnrB;
233 j_coord_offsetC = DIM*jnrC;
234 j_coord_offsetD = DIM*jnrD;
235
236 /* load j atom coordinates */
237 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
238 x+j_coord_offsetC,x+j_coord_offsetD,
239 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
240 &jy2,&jz2,&jx3,&jy3,&jz3);
241
242 /* Calculate displacement vector */
243 dx00 = _mm_sub_ps(ix0,jx0);
244 dy00 = _mm_sub_ps(iy0,jy0);
245 dz00 = _mm_sub_ps(iz0,jz0);
246 dx11 = _mm_sub_ps(ix1,jx1);
247 dy11 = _mm_sub_ps(iy1,jy1);
248 dz11 = _mm_sub_ps(iz1,jz1);
249 dx12 = _mm_sub_ps(ix1,jx2);
250 dy12 = _mm_sub_ps(iy1,jy2);
251 dz12 = _mm_sub_ps(iz1,jz2);
252 dx13 = _mm_sub_ps(ix1,jx3);
253 dy13 = _mm_sub_ps(iy1,jy3);
254 dz13 = _mm_sub_ps(iz1,jz3);
255 dx21 = _mm_sub_ps(ix2,jx1);
256 dy21 = _mm_sub_ps(iy2,jy1);
257 dz21 = _mm_sub_ps(iz2,jz1);
258 dx22 = _mm_sub_ps(ix2,jx2);
259 dy22 = _mm_sub_ps(iy2,jy2);
260 dz22 = _mm_sub_ps(iz2,jz2);
261 dx23 = _mm_sub_ps(ix2,jx3);
262 dy23 = _mm_sub_ps(iy2,jy3);
263 dz23 = _mm_sub_ps(iz2,jz3);
264 dx31 = _mm_sub_ps(ix3,jx1);
265 dy31 = _mm_sub_ps(iy3,jy1);
266 dz31 = _mm_sub_ps(iz3,jz1);
267 dx32 = _mm_sub_ps(ix3,jx2);
268 dy32 = _mm_sub_ps(iy3,jy2);
269 dz32 = _mm_sub_ps(iz3,jz2);
270 dx33 = _mm_sub_ps(ix3,jx3);
271 dy33 = _mm_sub_ps(iy3,jy3);
272 dz33 = _mm_sub_ps(iz3,jz3);
273
274 /* Calculate squared distance and things based on it */
275 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
276 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
277 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
278 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
279 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
280 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
281 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
282 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
283 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
284 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
285
286 rinv11 = gmx_mm_invsqrt_ps(rsq11);
287 rinv12 = gmx_mm_invsqrt_ps(rsq12);
288 rinv13 = gmx_mm_invsqrt_ps(rsq13);
289 rinv21 = gmx_mm_invsqrt_ps(rsq21);
290 rinv22 = gmx_mm_invsqrt_ps(rsq22);
291 rinv23 = gmx_mm_invsqrt_ps(rsq23);
292 rinv31 = gmx_mm_invsqrt_ps(rsq31);
293 rinv32 = gmx_mm_invsqrt_ps(rsq32);
294 rinv33 = gmx_mm_invsqrt_ps(rsq33);
295
296 rinvsq00 = gmx_mm_inv_ps(rsq00);
297 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
298 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
299 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
300 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
301 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
302 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
303 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
304 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
305 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
306
307 fjx0 = _mm_setzero_ps();
308 fjy0 = _mm_setzero_ps();
309 fjz0 = _mm_setzero_ps();
310 fjx1 = _mm_setzero_ps();
311 fjy1 = _mm_setzero_ps();
312 fjz1 = _mm_setzero_ps();
313 fjx2 = _mm_setzero_ps();
314 fjy2 = _mm_setzero_ps();
315 fjz2 = _mm_setzero_ps();
316 fjx3 = _mm_setzero_ps();
317 fjy3 = _mm_setzero_ps();
318 fjz3 = _mm_setzero_ps();
319
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
323
324 if (gmx_mm_any_lt(rsq00,rcutoff2))
325 {
326
327 /* LENNARD-JONES DISPERSION/REPULSION */
328
329 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
330 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
331 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
332 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
333 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
334 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
335
336 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
337
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 vvdw = _mm_and_ps(vvdw,cutoff_mask);
340 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
341
342 fscal = fvdw;
343
344 fscal = _mm_and_ps(fscal,cutoff_mask);
345
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx00);
348 ty = _mm_mul_ps(fscal,dy00);
349 tz = _mm_mul_ps(fscal,dz00);
350
351 /* Update vectorial force */
352 fix0 = _mm_add_ps(fix0,tx);
353 fiy0 = _mm_add_ps(fiy0,ty);
354 fiz0 = _mm_add_ps(fiz0,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
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
365
366 if (gmx_mm_any_lt(rsq11,rcutoff2))
367 {
368
369 /* REACTION-FIELD ELECTROSTATICS */
370 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
371 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
372
373 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
374
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velec = _mm_and_ps(velec,cutoff_mask);
377 velecsum = _mm_add_ps(velecsum,velec);
378
379 fscal = felec;
380
381 fscal = _mm_and_ps(fscal,cutoff_mask);
382
383 /* Calculate temporary vectorial force */
384 tx = _mm_mul_ps(fscal,dx11);
385 ty = _mm_mul_ps(fscal,dy11);
386 tz = _mm_mul_ps(fscal,dz11);
387
388 /* Update vectorial force */
389 fix1 = _mm_add_ps(fix1,tx);
390 fiy1 = _mm_add_ps(fiy1,ty);
391 fiz1 = _mm_add_ps(fiz1,tz);
392
393 fjx1 = _mm_add_ps(fjx1,tx);
394 fjy1 = _mm_add_ps(fjy1,ty);
395 fjz1 = _mm_add_ps(fjz1,tz);
396
397 }
398
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
402
403 if (gmx_mm_any_lt(rsq12,rcutoff2))
404 {
405
406 /* REACTION-FIELD ELECTROSTATICS */
407 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
408 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
409
410 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
411
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velec = _mm_and_ps(velec,cutoff_mask);
414 velecsum = _mm_add_ps(velecsum,velec);
415
416 fscal = felec;
417
418 fscal = _mm_and_ps(fscal,cutoff_mask);
419
420 /* Calculate temporary vectorial force */
421 tx = _mm_mul_ps(fscal,dx12);
422 ty = _mm_mul_ps(fscal,dy12);
423 tz = _mm_mul_ps(fscal,dz12);
424
425 /* Update vectorial force */
426 fix1 = _mm_add_ps(fix1,tx);
427 fiy1 = _mm_add_ps(fiy1,ty);
428 fiz1 = _mm_add_ps(fiz1,tz);
429
430 fjx2 = _mm_add_ps(fjx2,tx);
431 fjy2 = _mm_add_ps(fjy2,ty);
432 fjz2 = _mm_add_ps(fjz2,tz);
433
434 }
435
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
439
440 if (gmx_mm_any_lt(rsq13,rcutoff2))
441 {
442
443 /* REACTION-FIELD ELECTROSTATICS */
444 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
445 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
446
447 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
448
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velec = _mm_and_ps(velec,cutoff_mask);
451 velecsum = _mm_add_ps(velecsum,velec);
452
453 fscal = felec;
454
455 fscal = _mm_and_ps(fscal,cutoff_mask);
456
457 /* Calculate temporary vectorial force */
458 tx = _mm_mul_ps(fscal,dx13);
459 ty = _mm_mul_ps(fscal,dy13);
460 tz = _mm_mul_ps(fscal,dz13);
461
462 /* Update vectorial force */
463 fix1 = _mm_add_ps(fix1,tx);
464 fiy1 = _mm_add_ps(fiy1,ty);
465 fiz1 = _mm_add_ps(fiz1,tz);
466
467 fjx3 = _mm_add_ps(fjx3,tx);
468 fjy3 = _mm_add_ps(fjy3,ty);
469 fjz3 = _mm_add_ps(fjz3,tz);
470
471 }
472
473 /**************************
474 * CALCULATE INTERACTIONS *
475 **************************/
476
477 if (gmx_mm_any_lt(rsq21,rcutoff2))
478 {
479
480 /* REACTION-FIELD ELECTROSTATICS */
481 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
482 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
483
484 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
485
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velec = _mm_and_ps(velec,cutoff_mask);
488 velecsum = _mm_add_ps(velecsum,velec);
489
490 fscal = felec;
491
492 fscal = _mm_and_ps(fscal,cutoff_mask);
493
494 /* Calculate temporary vectorial force */
495 tx = _mm_mul_ps(fscal,dx21);
496 ty = _mm_mul_ps(fscal,dy21);
497 tz = _mm_mul_ps(fscal,dz21);
498
499 /* Update vectorial force */
500 fix2 = _mm_add_ps(fix2,tx);
501 fiy2 = _mm_add_ps(fiy2,ty);
502 fiz2 = _mm_add_ps(fiz2,tz);
503
504 fjx1 = _mm_add_ps(fjx1,tx);
505 fjy1 = _mm_add_ps(fjy1,ty);
506 fjz1 = _mm_add_ps(fjz1,tz);
507
508 }
509
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
513
514 if (gmx_mm_any_lt(rsq22,rcutoff2))
515 {
516
517 /* REACTION-FIELD ELECTROSTATICS */
518 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
519 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
520
521 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
522
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_and_ps(velec,cutoff_mask);
525 velecsum = _mm_add_ps(velecsum,velec);
526
527 fscal = felec;
528
529 fscal = _mm_and_ps(fscal,cutoff_mask);
530
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_ps(fscal,dx22);
533 ty = _mm_mul_ps(fscal,dy22);
534 tz = _mm_mul_ps(fscal,dz22);
535
536 /* Update vectorial force */
537 fix2 = _mm_add_ps(fix2,tx);
538 fiy2 = _mm_add_ps(fiy2,ty);
539 fiz2 = _mm_add_ps(fiz2,tz);
540
541 fjx2 = _mm_add_ps(fjx2,tx);
542 fjy2 = _mm_add_ps(fjy2,ty);
543 fjz2 = _mm_add_ps(fjz2,tz);
544
545 }
546
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
550
551 if (gmx_mm_any_lt(rsq23,rcutoff2))
552 {
553
554 /* REACTION-FIELD ELECTROSTATICS */
555 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
556 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
557
558 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
559
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velec = _mm_and_ps(velec,cutoff_mask);
562 velecsum = _mm_add_ps(velecsum,velec);
563
564 fscal = felec;
565
566 fscal = _mm_and_ps(fscal,cutoff_mask);
567
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_ps(fscal,dx23);
570 ty = _mm_mul_ps(fscal,dy23);
571 tz = _mm_mul_ps(fscal,dz23);
572
573 /* Update vectorial force */
574 fix2 = _mm_add_ps(fix2,tx);
575 fiy2 = _mm_add_ps(fiy2,ty);
576 fiz2 = _mm_add_ps(fiz2,tz);
577
578 fjx3 = _mm_add_ps(fjx3,tx);
579 fjy3 = _mm_add_ps(fjy3,ty);
580 fjz3 = _mm_add_ps(fjz3,tz);
581
582 }
583
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
587
588 if (gmx_mm_any_lt(rsq31,rcutoff2))
589 {
590
591 /* REACTION-FIELD ELECTROSTATICS */
592 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
593 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
594
595 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
596
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm_and_ps(velec,cutoff_mask);
599 velecsum = _mm_add_ps(velecsum,velec);
600
601 fscal = felec;
602
603 fscal = _mm_and_ps(fscal,cutoff_mask);
604
605 /* Calculate temporary vectorial force */
606 tx = _mm_mul_ps(fscal,dx31);
607 ty = _mm_mul_ps(fscal,dy31);
608 tz = _mm_mul_ps(fscal,dz31);
609
610 /* Update vectorial force */
611 fix3 = _mm_add_ps(fix3,tx);
612 fiy3 = _mm_add_ps(fiy3,ty);
613 fiz3 = _mm_add_ps(fiz3,tz);
614
615 fjx1 = _mm_add_ps(fjx1,tx);
616 fjy1 = _mm_add_ps(fjy1,ty);
617 fjz1 = _mm_add_ps(fjz1,tz);
618
619 }
620
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
624
625 if (gmx_mm_any_lt(rsq32,rcutoff2))
626 {
627
628 /* REACTION-FIELD ELECTROSTATICS */
629 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
630 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
631
632 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
633
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 velec = _mm_and_ps(velec,cutoff_mask);
636 velecsum = _mm_add_ps(velecsum,velec);
637
638 fscal = felec;
639
640 fscal = _mm_and_ps(fscal,cutoff_mask);
641
642 /* Calculate temporary vectorial force */
643 tx = _mm_mul_ps(fscal,dx32);
644 ty = _mm_mul_ps(fscal,dy32);
645 tz = _mm_mul_ps(fscal,dz32);
646
647 /* Update vectorial force */
648 fix3 = _mm_add_ps(fix3,tx);
649 fiy3 = _mm_add_ps(fiy3,ty);
650 fiz3 = _mm_add_ps(fiz3,tz);
651
652 fjx2 = _mm_add_ps(fjx2,tx);
653 fjy2 = _mm_add_ps(fjy2,ty);
654 fjz2 = _mm_add_ps(fjz2,tz);
655
656 }
657
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
661
662 if (gmx_mm_any_lt(rsq33,rcutoff2))
663 {
664
665 /* REACTION-FIELD ELECTROSTATICS */
666 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
667 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
668
669 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
670
671 /* Update potential sum for this i atom from the interaction with this j atom. */
672 velec = _mm_and_ps(velec,cutoff_mask);
673 velecsum = _mm_add_ps(velecsum,velec);
674
675 fscal = felec;
676
677 fscal = _mm_and_ps(fscal,cutoff_mask);
678
679 /* Calculate temporary vectorial force */
680 tx = _mm_mul_ps(fscal,dx33);
681 ty = _mm_mul_ps(fscal,dy33);
682 tz = _mm_mul_ps(fscal,dz33);
683
684 /* Update vectorial force */
685 fix3 = _mm_add_ps(fix3,tx);
686 fiy3 = _mm_add_ps(fiy3,ty);
687 fiz3 = _mm_add_ps(fiz3,tz);
688
689 fjx3 = _mm_add_ps(fjx3,tx);
690 fjy3 = _mm_add_ps(fjy3,ty);
691 fjz3 = _mm_add_ps(fjz3,tz);
692
693 }
694
695 fjptrA = f+j_coord_offsetA;
696 fjptrB = f+j_coord_offsetB;
697 fjptrC = f+j_coord_offsetC;
698 fjptrD = f+j_coord_offsetD;
699
700 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
701 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
702 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
703
704 /* Inner loop uses 368 flops */
705 }
706
707 if(jidx<j_index_end)
708 {
709
710 /* Get j neighbor index, and coordinate index */
711 jnrlistA = jjnr[jidx];
712 jnrlistB = jjnr[jidx+1];
713 jnrlistC = jjnr[jidx+2];
714 jnrlistD = jjnr[jidx+3];
715 /* Sign of each element will be negative for non-real atoms.
716 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
717 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
718 */
719 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
720 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
721 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
722 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
723 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
724 j_coord_offsetA = DIM*jnrA;
725 j_coord_offsetB = DIM*jnrB;
726 j_coord_offsetC = DIM*jnrC;
727 j_coord_offsetD = DIM*jnrD;
728
729 /* load j atom coordinates */
730 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
731 x+j_coord_offsetC,x+j_coord_offsetD,
732 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
733 &jy2,&jz2,&jx3,&jy3,&jz3);
734
735 /* Calculate displacement vector */
736 dx00 = _mm_sub_ps(ix0,jx0);
737 dy00 = _mm_sub_ps(iy0,jy0);
738 dz00 = _mm_sub_ps(iz0,jz0);
739 dx11 = _mm_sub_ps(ix1,jx1);
740 dy11 = _mm_sub_ps(iy1,jy1);
741 dz11 = _mm_sub_ps(iz1,jz1);
742 dx12 = _mm_sub_ps(ix1,jx2);
743 dy12 = _mm_sub_ps(iy1,jy2);
744 dz12 = _mm_sub_ps(iz1,jz2);
745 dx13 = _mm_sub_ps(ix1,jx3);
746 dy13 = _mm_sub_ps(iy1,jy3);
747 dz13 = _mm_sub_ps(iz1,jz3);
748 dx21 = _mm_sub_ps(ix2,jx1);
749 dy21 = _mm_sub_ps(iy2,jy1);
750 dz21 = _mm_sub_ps(iz2,jz1);
751 dx22 = _mm_sub_ps(ix2,jx2);
752 dy22 = _mm_sub_ps(iy2,jy2);
753 dz22 = _mm_sub_ps(iz2,jz2);
754 dx23 = _mm_sub_ps(ix2,jx3);
755 dy23 = _mm_sub_ps(iy2,jy3);
756 dz23 = _mm_sub_ps(iz2,jz3);
757 dx31 = _mm_sub_ps(ix3,jx1);
758 dy31 = _mm_sub_ps(iy3,jy1);
759 dz31 = _mm_sub_ps(iz3,jz1);
760 dx32 = _mm_sub_ps(ix3,jx2);
761 dy32 = _mm_sub_ps(iy3,jy2);
762 dz32 = _mm_sub_ps(iz3,jz2);
763 dx33 = _mm_sub_ps(ix3,jx3);
764 dy33 = _mm_sub_ps(iy3,jy3);
765 dz33 = _mm_sub_ps(iz3,jz3);
766
767 /* Calculate squared distance and things based on it */
768 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
769 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
770 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
771 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
772 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
773 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
774 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
775 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
776 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
777 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
778
779 rinv11 = gmx_mm_invsqrt_ps(rsq11);
780 rinv12 = gmx_mm_invsqrt_ps(rsq12);
781 rinv13 = gmx_mm_invsqrt_ps(rsq13);
782 rinv21 = gmx_mm_invsqrt_ps(rsq21);
783 rinv22 = gmx_mm_invsqrt_ps(rsq22);
784 rinv23 = gmx_mm_invsqrt_ps(rsq23);
785 rinv31 = gmx_mm_invsqrt_ps(rsq31);
786 rinv32 = gmx_mm_invsqrt_ps(rsq32);
787 rinv33 = gmx_mm_invsqrt_ps(rsq33);
788
789 rinvsq00 = gmx_mm_inv_ps(rsq00);
790 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
791 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
792 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
793 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
794 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
795 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
796 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
797 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
798 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
799
800 fjx0 = _mm_setzero_ps();
801 fjy0 = _mm_setzero_ps();
802 fjz0 = _mm_setzero_ps();
803 fjx1 = _mm_setzero_ps();
804 fjy1 = _mm_setzero_ps();
805 fjz1 = _mm_setzero_ps();
806 fjx2 = _mm_setzero_ps();
807 fjy2 = _mm_setzero_ps();
808 fjz2 = _mm_setzero_ps();
809 fjx3 = _mm_setzero_ps();
810 fjy3 = _mm_setzero_ps();
811 fjz3 = _mm_setzero_ps();
812
813 /**************************
814 * CALCULATE INTERACTIONS *
815 **************************/
816
817 if (gmx_mm_any_lt(rsq00,rcutoff2))
818 {
819
820 /* LENNARD-JONES DISPERSION/REPULSION */
821
822 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
823 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
824 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
825 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
826 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
827 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
828
829 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
830
831 /* Update potential sum for this i atom from the interaction with this j atom. */
832 vvdw = _mm_and_ps(vvdw,cutoff_mask);
833 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
834 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
835
836 fscal = fvdw;
837
838 fscal = _mm_and_ps(fscal,cutoff_mask);
839
840 fscal = _mm_andnot_ps(dummy_mask,fscal);
841
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_ps(fscal,dx00);
844 ty = _mm_mul_ps(fscal,dy00);
845 tz = _mm_mul_ps(fscal,dz00);
846
847 /* Update vectorial force */
848 fix0 = _mm_add_ps(fix0,tx);
849 fiy0 = _mm_add_ps(fiy0,ty);
850 fiz0 = _mm_add_ps(fiz0,tz);
851
852 fjx0 = _mm_add_ps(fjx0,tx);
853 fjy0 = _mm_add_ps(fjy0,ty);
854 fjz0 = _mm_add_ps(fjz0,tz);
855
856 }
857
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
861
862 if (gmx_mm_any_lt(rsq11,rcutoff2))
863 {
864
865 /* REACTION-FIELD ELECTROSTATICS */
866 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
867 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
868
869 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
870
871 /* Update potential sum for this i atom from the interaction with this j atom. */
872 velec = _mm_and_ps(velec,cutoff_mask);
873 velec = _mm_andnot_ps(dummy_mask,velec);
874 velecsum = _mm_add_ps(velecsum,velec);
875
876 fscal = felec;
877
878 fscal = _mm_and_ps(fscal,cutoff_mask);
879
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
881
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx11);
884 ty = _mm_mul_ps(fscal,dy11);
885 tz = _mm_mul_ps(fscal,dz11);
886
887 /* Update vectorial force */
888 fix1 = _mm_add_ps(fix1,tx);
889 fiy1 = _mm_add_ps(fiy1,ty);
890 fiz1 = _mm_add_ps(fiz1,tz);
891
892 fjx1 = _mm_add_ps(fjx1,tx);
893 fjy1 = _mm_add_ps(fjy1,ty);
894 fjz1 = _mm_add_ps(fjz1,tz);
895
896 }
897
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
901
902 if (gmx_mm_any_lt(rsq12,rcutoff2))
903 {
904
905 /* REACTION-FIELD ELECTROSTATICS */
906 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
907 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
908
909 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
910
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_and_ps(velec,cutoff_mask);
913 velec = _mm_andnot_ps(dummy_mask,velec);
914 velecsum = _mm_add_ps(velecsum,velec);
915
916 fscal = felec;
917
918 fscal = _mm_and_ps(fscal,cutoff_mask);
919
920 fscal = _mm_andnot_ps(dummy_mask,fscal);
921
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_ps(fscal,dx12);
924 ty = _mm_mul_ps(fscal,dy12);
925 tz = _mm_mul_ps(fscal,dz12);
926
927 /* Update vectorial force */
928 fix1 = _mm_add_ps(fix1,tx);
929 fiy1 = _mm_add_ps(fiy1,ty);
930 fiz1 = _mm_add_ps(fiz1,tz);
931
932 fjx2 = _mm_add_ps(fjx2,tx);
933 fjy2 = _mm_add_ps(fjy2,ty);
934 fjz2 = _mm_add_ps(fjz2,tz);
935
936 }
937
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
941
942 if (gmx_mm_any_lt(rsq13,rcutoff2))
943 {
944
945 /* REACTION-FIELD ELECTROSTATICS */
946 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
947 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
948
949 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
950
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_and_ps(velec,cutoff_mask);
953 velec = _mm_andnot_ps(dummy_mask,velec);
954 velecsum = _mm_add_ps(velecsum,velec);
955
956 fscal = felec;
957
958 fscal = _mm_and_ps(fscal,cutoff_mask);
959
960 fscal = _mm_andnot_ps(dummy_mask,fscal);
961
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_ps(fscal,dx13);
964 ty = _mm_mul_ps(fscal,dy13);
965 tz = _mm_mul_ps(fscal,dz13);
966
967 /* Update vectorial force */
968 fix1 = _mm_add_ps(fix1,tx);
969 fiy1 = _mm_add_ps(fiy1,ty);
970 fiz1 = _mm_add_ps(fiz1,tz);
971
972 fjx3 = _mm_add_ps(fjx3,tx);
973 fjy3 = _mm_add_ps(fjy3,ty);
974 fjz3 = _mm_add_ps(fjz3,tz);
975
976 }
977
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
981
982 if (gmx_mm_any_lt(rsq21,rcutoff2))
983 {
984
985 /* REACTION-FIELD ELECTROSTATICS */
986 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
987 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
988
989 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
990
991 /* Update potential sum for this i atom from the interaction with this j atom. */
992 velec = _mm_and_ps(velec,cutoff_mask);
993 velec = _mm_andnot_ps(dummy_mask,velec);
994 velecsum = _mm_add_ps(velecsum,velec);
995
996 fscal = felec;
997
998 fscal = _mm_and_ps(fscal,cutoff_mask);
999
1000 fscal = _mm_andnot_ps(dummy_mask,fscal);
1001
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_ps(fscal,dx21);
1004 ty = _mm_mul_ps(fscal,dy21);
1005 tz = _mm_mul_ps(fscal,dz21);
1006
1007 /* Update vectorial force */
1008 fix2 = _mm_add_ps(fix2,tx);
1009 fiy2 = _mm_add_ps(fiy2,ty);
1010 fiz2 = _mm_add_ps(fiz2,tz);
1011
1012 fjx1 = _mm_add_ps(fjx1,tx);
1013 fjy1 = _mm_add_ps(fjy1,ty);
1014 fjz1 = _mm_add_ps(fjz1,tz);
1015
1016 }
1017
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1021
1022 if (gmx_mm_any_lt(rsq22,rcutoff2))
1023 {
1024
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1027 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1028
1029 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1030
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm_and_ps(velec,cutoff_mask);
1033 velec = _mm_andnot_ps(dummy_mask,velec);
1034 velecsum = _mm_add_ps(velecsum,velec);
1035
1036 fscal = felec;
1037
1038 fscal = _mm_and_ps(fscal,cutoff_mask);
1039
1040 fscal = _mm_andnot_ps(dummy_mask,fscal);
1041
1042 /* Calculate temporary vectorial force */
1043 tx = _mm_mul_ps(fscal,dx22);
1044 ty = _mm_mul_ps(fscal,dy22);
1045 tz = _mm_mul_ps(fscal,dz22);
1046
1047 /* Update vectorial force */
1048 fix2 = _mm_add_ps(fix2,tx);
1049 fiy2 = _mm_add_ps(fiy2,ty);
1050 fiz2 = _mm_add_ps(fiz2,tz);
1051
1052 fjx2 = _mm_add_ps(fjx2,tx);
1053 fjy2 = _mm_add_ps(fjy2,ty);
1054 fjz2 = _mm_add_ps(fjz2,tz);
1055
1056 }
1057
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1061
1062 if (gmx_mm_any_lt(rsq23,rcutoff2))
1063 {
1064
1065 /* REACTION-FIELD ELECTROSTATICS */
1066 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1067 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1068
1069 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1070
1071 /* Update potential sum for this i atom from the interaction with this j atom. */
1072 velec = _mm_and_ps(velec,cutoff_mask);
1073 velec = _mm_andnot_ps(dummy_mask,velec);
1074 velecsum = _mm_add_ps(velecsum,velec);
1075
1076 fscal = felec;
1077
1078 fscal = _mm_and_ps(fscal,cutoff_mask);
1079
1080 fscal = _mm_andnot_ps(dummy_mask,fscal);
1081
1082 /* Calculate temporary vectorial force */
1083 tx = _mm_mul_ps(fscal,dx23);
1084 ty = _mm_mul_ps(fscal,dy23);
1085 tz = _mm_mul_ps(fscal,dz23);
1086
1087 /* Update vectorial force */
1088 fix2 = _mm_add_ps(fix2,tx);
1089 fiy2 = _mm_add_ps(fiy2,ty);
1090 fiz2 = _mm_add_ps(fiz2,tz);
1091
1092 fjx3 = _mm_add_ps(fjx3,tx);
1093 fjy3 = _mm_add_ps(fjy3,ty);
1094 fjz3 = _mm_add_ps(fjz3,tz);
1095
1096 }
1097
1098 /**************************
1099 * CALCULATE INTERACTIONS *
1100 **************************/
1101
1102 if (gmx_mm_any_lt(rsq31,rcutoff2))
1103 {
1104
1105 /* REACTION-FIELD ELECTROSTATICS */
1106 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1107 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1108
1109 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1110
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_and_ps(velec,cutoff_mask);
1113 velec = _mm_andnot_ps(dummy_mask,velec);
1114 velecsum = _mm_add_ps(velecsum,velec);
1115
1116 fscal = felec;
1117
1118 fscal = _mm_and_ps(fscal,cutoff_mask);
1119
1120 fscal = _mm_andnot_ps(dummy_mask,fscal);
1121
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_ps(fscal,dx31);
1124 ty = _mm_mul_ps(fscal,dy31);
1125 tz = _mm_mul_ps(fscal,dz31);
1126
1127 /* Update vectorial force */
1128 fix3 = _mm_add_ps(fix3,tx);
1129 fiy3 = _mm_add_ps(fiy3,ty);
1130 fiz3 = _mm_add_ps(fiz3,tz);
1131
1132 fjx1 = _mm_add_ps(fjx1,tx);
1133 fjy1 = _mm_add_ps(fjy1,ty);
1134 fjz1 = _mm_add_ps(fjz1,tz);
1135
1136 }
1137
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1141
1142 if (gmx_mm_any_lt(rsq32,rcutoff2))
1143 {
1144
1145 /* REACTION-FIELD ELECTROSTATICS */
1146 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1147 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1148
1149 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1150
1151 /* Update potential sum for this i atom from the interaction with this j atom. */
1152 velec = _mm_and_ps(velec,cutoff_mask);
1153 velec = _mm_andnot_ps(dummy_mask,velec);
1154 velecsum = _mm_add_ps(velecsum,velec);
1155
1156 fscal = felec;
1157
1158 fscal = _mm_and_ps(fscal,cutoff_mask);
1159
1160 fscal = _mm_andnot_ps(dummy_mask,fscal);
1161
1162 /* Calculate temporary vectorial force */
1163 tx = _mm_mul_ps(fscal,dx32);
1164 ty = _mm_mul_ps(fscal,dy32);
1165 tz = _mm_mul_ps(fscal,dz32);
1166
1167 /* Update vectorial force */
1168 fix3 = _mm_add_ps(fix3,tx);
1169 fiy3 = _mm_add_ps(fiy3,ty);
1170 fiz3 = _mm_add_ps(fiz3,tz);
1171
1172 fjx2 = _mm_add_ps(fjx2,tx);
1173 fjy2 = _mm_add_ps(fjy2,ty);
1174 fjz2 = _mm_add_ps(fjz2,tz);
1175
1176 }
1177
1178 /**************************
1179 * CALCULATE INTERACTIONS *
1180 **************************/
1181
1182 if (gmx_mm_any_lt(rsq33,rcutoff2))
1183 {
1184
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1187 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1188
1189 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1190
1191 /* Update potential sum for this i atom from the interaction with this j atom. */
1192 velec = _mm_and_ps(velec,cutoff_mask);
1193 velec = _mm_andnot_ps(dummy_mask,velec);
1194 velecsum = _mm_add_ps(velecsum,velec);
1195
1196 fscal = felec;
1197
1198 fscal = _mm_and_ps(fscal,cutoff_mask);
1199
1200 fscal = _mm_andnot_ps(dummy_mask,fscal);
1201
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_ps(fscal,dx33);
1204 ty = _mm_mul_ps(fscal,dy33);
1205 tz = _mm_mul_ps(fscal,dz33);
1206
1207 /* Update vectorial force */
1208 fix3 = _mm_add_ps(fix3,tx);
1209 fiy3 = _mm_add_ps(fiy3,ty);
1210 fiz3 = _mm_add_ps(fiz3,tz);
1211
1212 fjx3 = _mm_add_ps(fjx3,tx);
1213 fjy3 = _mm_add_ps(fjy3,ty);
1214 fjz3 = _mm_add_ps(fjz3,tz);
1215
1216 }
1217
1218 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1219 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1220 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1221 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1222
1223 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1224 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1225 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1226
1227 /* Inner loop uses 368 flops */
1228 }
1229
1230 /* End of innermost loop */
1231
1232 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1233 f+i_coord_offset,fshift+i_shift_offset);
1234
1235 ggid = gid[iidx];
1236 /* Update potential energies */
1237 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1238 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1239
1240 /* Increment number of inner iterations */
1241 inneriter += j_index_end - j_index_start;
1242
1243 /* Outer loop uses 26 flops */
1244 }
1245
1246 /* Increment number of outer iterations */
1247 outeriter += nri;
1248
1249 /* Update outer/inner flops */
1250
1251 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1252 }
1253 /*
1254 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1255 * Electrostatics interaction: ReactionField
1256 * VdW interaction: LennardJones
1257 * Geometry: Water4-Water4
1258 * Calculate force/pot: Force
1259 */
1260 void
1261 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1262 (t_nblist * gmx_restrict nlist,
1263 rvec * gmx_restrict xx,
1264 rvec * gmx_restrict ff,
1265 t_forcerec * gmx_restrict fr,
1266 t_mdatoms * gmx_restrict mdatoms,
1267 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1268 t_nrnb * gmx_restrict nrnb)
1269 {
1270 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1271 * just 0 for non-waters.
1272 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1273 * jnr indices corresponding to data put in the four positions in the SIMD register.
1274 */
1275 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1276 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1277 int jnrA,jnrB,jnrC,jnrD;
1278 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1279 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1280 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1281 real rcutoff_scalar;
1282 real *shiftvec,*fshift,*x,*f;
1283 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1284 real scratch[4*DIM];
1285 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1286 int vdwioffset0;
1287 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1288 int vdwioffset1;
1289 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1290 int vdwioffset2;
1291 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1292 int vdwioffset3;
1293 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1294 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1295 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1296 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1297 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1298 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1299 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1300 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1301 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1302 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1303 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1304 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1305 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1306 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1307 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1308 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1309 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1310 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1311 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1312 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1313 real *charge;
1314 int nvdwtype;
1315 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1316 int *vdwtype;
1317 real *vdwparam;
1318 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1319 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1320 __m128 dummy_mask,cutoff_mask;
1321 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1322 __m128 one = _mm_set1_ps(1.0);
1323 __m128 two = _mm_set1_ps(2.0);
1324 x = xx[0];
1325 f = ff[0];
1326
1327 nri = nlist->nri;
1328 iinr = nlist->iinr;
1329 jindex = nlist->jindex;
1330 jjnr = nlist->jjnr;
1331 shiftidx = nlist->shift;
1332 gid = nlist->gid;
1333 shiftvec = fr->shift_vec[0];
1334 fshift = fr->fshift[0];
1335 facel = _mm_set1_ps(fr->epsfac);
1336 charge = mdatoms->chargeA;
1337 krf = _mm_set1_ps(fr->ic->k_rf);
1338 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1339 crf = _mm_set1_ps(fr->ic->c_rf);
1340 nvdwtype = fr->ntype;
1341 vdwparam = fr->nbfp;
1342 vdwtype = mdatoms->typeA;
1343
1344 /* Setup water-specific parameters */
1345 inr = nlist->iinr[0];
1346 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1347 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1348 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1349 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1350
1351 jq1 = _mm_set1_ps(charge[inr+1]);
1352 jq2 = _mm_set1_ps(charge[inr+2]);
1353 jq3 = _mm_set1_ps(charge[inr+3]);
1354 vdwjidx0A = 2*vdwtype[inr+0];
1355 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1356 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1357 qq11 = _mm_mul_ps(iq1,jq1);
1358 qq12 = _mm_mul_ps(iq1,jq2);
1359 qq13 = _mm_mul_ps(iq1,jq3);
1360 qq21 = _mm_mul_ps(iq2,jq1);
1361 qq22 = _mm_mul_ps(iq2,jq2);
1362 qq23 = _mm_mul_ps(iq2,jq3);
1363 qq31 = _mm_mul_ps(iq3,jq1);
1364 qq32 = _mm_mul_ps(iq3,jq2);
1365 qq33 = _mm_mul_ps(iq3,jq3);
1366
1367 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1368 rcutoff_scalar = fr->rcoulomb;
1369 rcutoff = _mm_set1_ps(rcutoff_scalar);
1370 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1371
1372 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1373 rvdw = _mm_set1_ps(fr->rvdw);
1374
1375 /* Avoid stupid compiler warnings */
1376 jnrA = jnrB = jnrC = jnrD = 0;
1377 j_coord_offsetA = 0;
1378 j_coord_offsetB = 0;
1379 j_coord_offsetC = 0;
1380 j_coord_offsetD = 0;
1381
1382 outeriter = 0;
1383 inneriter = 0;
1384
1385 for(iidx=0;iidx<4*DIM;iidx++)
1386 {
1387 scratch[iidx] = 0.0;
1388 }
1389
1390 /* Start outer loop over neighborlists */
1391 for(iidx=0; iidx<nri; iidx++)
1392 {
1393 /* Load shift vector for this list */
1394 i_shift_offset = DIM*shiftidx[iidx];
1395
1396 /* Load limits for loop over neighbors */
1397 j_index_start = jindex[iidx];
1398 j_index_end = jindex[iidx+1];
1399
1400 /* Get outer coordinate index */
1401 inr = iinr[iidx];
1402 i_coord_offset = DIM*inr;
1403
1404 /* Load i particle coords and add shift vector */
1405 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1406 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1407
1408 fix0 = _mm_setzero_ps();
1409 fiy0 = _mm_setzero_ps();
1410 fiz0 = _mm_setzero_ps();
1411 fix1 = _mm_setzero_ps();
1412 fiy1 = _mm_setzero_ps();
1413 fiz1 = _mm_setzero_ps();
1414 fix2 = _mm_setzero_ps();
1415 fiy2 = _mm_setzero_ps();
1416 fiz2 = _mm_setzero_ps();
1417 fix3 = _mm_setzero_ps();
1418 fiy3 = _mm_setzero_ps();
1419 fiz3 = _mm_setzero_ps();
1420
1421 /* Start inner kernel loop */
1422 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1423 {
1424
1425 /* Get j neighbor index, and coordinate index */
1426 jnrA = jjnr[jidx];
1427 jnrB = jjnr[jidx+1];
1428 jnrC = jjnr[jidx+2];
1429 jnrD = jjnr[jidx+3];
1430 j_coord_offsetA = DIM*jnrA;
1431 j_coord_offsetB = DIM*jnrB;
1432 j_coord_offsetC = DIM*jnrC;
1433 j_coord_offsetD = DIM*jnrD;
1434
1435 /* load j atom coordinates */
1436 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1437 x+j_coord_offsetC,x+j_coord_offsetD,
1438 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1439 &jy2,&jz2,&jx3,&jy3,&jz3);
1440
1441 /* Calculate displacement vector */
1442 dx00 = _mm_sub_ps(ix0,jx0);
1443 dy00 = _mm_sub_ps(iy0,jy0);
1444 dz00 = _mm_sub_ps(iz0,jz0);
1445 dx11 = _mm_sub_ps(ix1,jx1);
1446 dy11 = _mm_sub_ps(iy1,jy1);
1447 dz11 = _mm_sub_ps(iz1,jz1);
1448 dx12 = _mm_sub_ps(ix1,jx2);
1449 dy12 = _mm_sub_ps(iy1,jy2);
1450 dz12 = _mm_sub_ps(iz1,jz2);
1451 dx13 = _mm_sub_ps(ix1,jx3);
1452 dy13 = _mm_sub_ps(iy1,jy3);
1453 dz13 = _mm_sub_ps(iz1,jz3);
1454 dx21 = _mm_sub_ps(ix2,jx1);
1455 dy21 = _mm_sub_ps(iy2,jy1);
1456 dz21 = _mm_sub_ps(iz2,jz1);
1457 dx22 = _mm_sub_ps(ix2,jx2);
1458 dy22 = _mm_sub_ps(iy2,jy2);
1459 dz22 = _mm_sub_ps(iz2,jz2);
1460 dx23 = _mm_sub_ps(ix2,jx3);
1461 dy23 = _mm_sub_ps(iy2,jy3);
1462 dz23 = _mm_sub_ps(iz2,jz3);
1463 dx31 = _mm_sub_ps(ix3,jx1);
1464 dy31 = _mm_sub_ps(iy3,jy1);
1465 dz31 = _mm_sub_ps(iz3,jz1);
1466 dx32 = _mm_sub_ps(ix3,jx2);
1467 dy32 = _mm_sub_ps(iy3,jy2);
1468 dz32 = _mm_sub_ps(iz3,jz2);
1469 dx33 = _mm_sub_ps(ix3,jx3);
1470 dy33 = _mm_sub_ps(iy3,jy3);
1471 dz33 = _mm_sub_ps(iz3,jz3);
1472
1473 /* Calculate squared distance and things based on it */
1474 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1475 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1476 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1477 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1478 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1479 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1480 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1481 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1482 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1483 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1484
1485 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1486 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1487 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1488 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1489 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1490 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1491 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1492 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1493 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1494
1495 rinvsq00 = gmx_mm_inv_ps(rsq00);
1496 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1497 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1498 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1499 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1500 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1501 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1502 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1503 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1504 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1505
1506 fjx0 = _mm_setzero_ps();
1507 fjy0 = _mm_setzero_ps();
1508 fjz0 = _mm_setzero_ps();
1509 fjx1 = _mm_setzero_ps();
1510 fjy1 = _mm_setzero_ps();
1511 fjz1 = _mm_setzero_ps();
1512 fjx2 = _mm_setzero_ps();
1513 fjy2 = _mm_setzero_ps();
1514 fjz2 = _mm_setzero_ps();
1515 fjx3 = _mm_setzero_ps();
1516 fjy3 = _mm_setzero_ps();
1517 fjz3 = _mm_setzero_ps();
1518
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1522
1523 if (gmx_mm_any_lt(rsq00,rcutoff2))
1524 {
1525
1526 /* LENNARD-JONES DISPERSION/REPULSION */
1527
1528 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1529 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1530
1531 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1532
1533 fscal = fvdw;
1534
1535 fscal = _mm_and_ps(fscal,cutoff_mask);
1536
1537 /* Calculate temporary vectorial force */
1538 tx = _mm_mul_ps(fscal,dx00);
1539 ty = _mm_mul_ps(fscal,dy00);
1540 tz = _mm_mul_ps(fscal,dz00);
1541
1542 /* Update vectorial force */
1543 fix0 = _mm_add_ps(fix0,tx);
1544 fiy0 = _mm_add_ps(fiy0,ty);
1545 fiz0 = _mm_add_ps(fiz0,tz);
1546
1547 fjx0 = _mm_add_ps(fjx0,tx);
1548 fjy0 = _mm_add_ps(fjy0,ty);
1549 fjz0 = _mm_add_ps(fjz0,tz);
1550
1551 }
1552
1553 /**************************
1554 * CALCULATE INTERACTIONS *
1555 **************************/
1556
1557 if (gmx_mm_any_lt(rsq11,rcutoff2))
1558 {
1559
1560 /* REACTION-FIELD ELECTROSTATICS */
1561 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1562
1563 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1564
1565 fscal = felec;
1566
1567 fscal = _mm_and_ps(fscal,cutoff_mask);
1568
1569 /* Calculate temporary vectorial force */
1570 tx = _mm_mul_ps(fscal,dx11);
1571 ty = _mm_mul_ps(fscal,dy11);
1572 tz = _mm_mul_ps(fscal,dz11);
1573
1574 /* Update vectorial force */
1575 fix1 = _mm_add_ps(fix1,tx);
1576 fiy1 = _mm_add_ps(fiy1,ty);
1577 fiz1 = _mm_add_ps(fiz1,tz);
1578
1579 fjx1 = _mm_add_ps(fjx1,tx);
1580 fjy1 = _mm_add_ps(fjy1,ty);
1581 fjz1 = _mm_add_ps(fjz1,tz);
1582
1583 }
1584
1585 /**************************
1586 * CALCULATE INTERACTIONS *
1587 **************************/
1588
1589 if (gmx_mm_any_lt(rsq12,rcutoff2))
1590 {
1591
1592 /* REACTION-FIELD ELECTROSTATICS */
1593 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1594
1595 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1596
1597 fscal = felec;
1598
1599 fscal = _mm_and_ps(fscal,cutoff_mask);
1600
1601 /* Calculate temporary vectorial force */
1602 tx = _mm_mul_ps(fscal,dx12);
1603 ty = _mm_mul_ps(fscal,dy12);
1604 tz = _mm_mul_ps(fscal,dz12);
1605
1606 /* Update vectorial force */
1607 fix1 = _mm_add_ps(fix1,tx);
1608 fiy1 = _mm_add_ps(fiy1,ty);
1609 fiz1 = _mm_add_ps(fiz1,tz);
1610
1611 fjx2 = _mm_add_ps(fjx2,tx);
1612 fjy2 = _mm_add_ps(fjy2,ty);
1613 fjz2 = _mm_add_ps(fjz2,tz);
1614
1615 }
1616
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1620
1621 if (gmx_mm_any_lt(rsq13,rcutoff2))
1622 {
1623
1624 /* REACTION-FIELD ELECTROSTATICS */
1625 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1626
1627 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1628
1629 fscal = felec;
1630
1631 fscal = _mm_and_ps(fscal,cutoff_mask);
1632
1633 /* Calculate temporary vectorial force */
1634 tx = _mm_mul_ps(fscal,dx13);
1635 ty = _mm_mul_ps(fscal,dy13);
1636 tz = _mm_mul_ps(fscal,dz13);
1637
1638 /* Update vectorial force */
1639 fix1 = _mm_add_ps(fix1,tx);
1640 fiy1 = _mm_add_ps(fiy1,ty);
1641 fiz1 = _mm_add_ps(fiz1,tz);
1642
1643 fjx3 = _mm_add_ps(fjx3,tx);
1644 fjy3 = _mm_add_ps(fjy3,ty);
1645 fjz3 = _mm_add_ps(fjz3,tz);
1646
1647 }
1648
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1652
1653 if (gmx_mm_any_lt(rsq21,rcutoff2))
1654 {
1655
1656 /* REACTION-FIELD ELECTROSTATICS */
1657 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1658
1659 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1660
1661 fscal = felec;
1662
1663 fscal = _mm_and_ps(fscal,cutoff_mask);
1664
1665 /* Calculate temporary vectorial force */
1666 tx = _mm_mul_ps(fscal,dx21);
1667 ty = _mm_mul_ps(fscal,dy21);
1668 tz = _mm_mul_ps(fscal,dz21);
1669
1670 /* Update vectorial force */
1671 fix2 = _mm_add_ps(fix2,tx);
1672 fiy2 = _mm_add_ps(fiy2,ty);
1673 fiz2 = _mm_add_ps(fiz2,tz);
1674
1675 fjx1 = _mm_add_ps(fjx1,tx);
1676 fjy1 = _mm_add_ps(fjy1,ty);
1677 fjz1 = _mm_add_ps(fjz1,tz);
1678
1679 }
1680
1681 /**************************
1682 * CALCULATE INTERACTIONS *
1683 **************************/
1684
1685 if (gmx_mm_any_lt(rsq22,rcutoff2))
1686 {
1687
1688 /* REACTION-FIELD ELECTROSTATICS */
1689 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1690
1691 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1692
1693 fscal = felec;
1694
1695 fscal = _mm_and_ps(fscal,cutoff_mask);
1696
1697 /* Calculate temporary vectorial force */
1698 tx = _mm_mul_ps(fscal,dx22);
1699 ty = _mm_mul_ps(fscal,dy22);
1700 tz = _mm_mul_ps(fscal,dz22);
1701
1702 /* Update vectorial force */
1703 fix2 = _mm_add_ps(fix2,tx);
1704 fiy2 = _mm_add_ps(fiy2,ty);
1705 fiz2 = _mm_add_ps(fiz2,tz);
1706
1707 fjx2 = _mm_add_ps(fjx2,tx);
1708 fjy2 = _mm_add_ps(fjy2,ty);
1709 fjz2 = _mm_add_ps(fjz2,tz);
1710
1711 }
1712
1713 /**************************
1714 * CALCULATE INTERACTIONS *
1715 **************************/
1716
1717 if (gmx_mm_any_lt(rsq23,rcutoff2))
1718 {
1719
1720 /* REACTION-FIELD ELECTROSTATICS */
1721 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1722
1723 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1724
1725 fscal = felec;
1726
1727 fscal = _mm_and_ps(fscal,cutoff_mask);
1728
1729 /* Calculate temporary vectorial force */
1730 tx = _mm_mul_ps(fscal,dx23);
1731 ty = _mm_mul_ps(fscal,dy23);
1732 tz = _mm_mul_ps(fscal,dz23);
1733
1734 /* Update vectorial force */
1735 fix2 = _mm_add_ps(fix2,tx);
1736 fiy2 = _mm_add_ps(fiy2,ty);
1737 fiz2 = _mm_add_ps(fiz2,tz);
1738
1739 fjx3 = _mm_add_ps(fjx3,tx);
1740 fjy3 = _mm_add_ps(fjy3,ty);
1741 fjz3 = _mm_add_ps(fjz3,tz);
1742
1743 }
1744
1745 /**************************
1746 * CALCULATE INTERACTIONS *
1747 **************************/
1748
1749 if (gmx_mm_any_lt(rsq31,rcutoff2))
1750 {
1751
1752 /* REACTION-FIELD ELECTROSTATICS */
1753 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1754
1755 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1756
1757 fscal = felec;
1758
1759 fscal = _mm_and_ps(fscal,cutoff_mask);
1760
1761 /* Calculate temporary vectorial force */
1762 tx = _mm_mul_ps(fscal,dx31);
1763 ty = _mm_mul_ps(fscal,dy31);
1764 tz = _mm_mul_ps(fscal,dz31);
1765
1766 /* Update vectorial force */
1767 fix3 = _mm_add_ps(fix3,tx);
1768 fiy3 = _mm_add_ps(fiy3,ty);
1769 fiz3 = _mm_add_ps(fiz3,tz);
1770
1771 fjx1 = _mm_add_ps(fjx1,tx);
1772 fjy1 = _mm_add_ps(fjy1,ty);
1773 fjz1 = _mm_add_ps(fjz1,tz);
1774
1775 }
1776
1777 /**************************
1778 * CALCULATE INTERACTIONS *
1779 **************************/
1780
1781 if (gmx_mm_any_lt(rsq32,rcutoff2))
1782 {
1783
1784 /* REACTION-FIELD ELECTROSTATICS */
1785 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1786
1787 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1788
1789 fscal = felec;
1790
1791 fscal = _mm_and_ps(fscal,cutoff_mask);
1792
1793 /* Calculate temporary vectorial force */
1794 tx = _mm_mul_ps(fscal,dx32);
1795 ty = _mm_mul_ps(fscal,dy32);
1796 tz = _mm_mul_ps(fscal,dz32);
1797
1798 /* Update vectorial force */
1799 fix3 = _mm_add_ps(fix3,tx);
1800 fiy3 = _mm_add_ps(fiy3,ty);
1801 fiz3 = _mm_add_ps(fiz3,tz);
1802
1803 fjx2 = _mm_add_ps(fjx2,tx);
1804 fjy2 = _mm_add_ps(fjy2,ty);
1805 fjz2 = _mm_add_ps(fjz2,tz);
1806
1807 }
1808
1809 /**************************
1810 * CALCULATE INTERACTIONS *
1811 **************************/
1812
1813 if (gmx_mm_any_lt(rsq33,rcutoff2))
1814 {
1815
1816 /* REACTION-FIELD ELECTROSTATICS */
1817 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1818
1819 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1820
1821 fscal = felec;
1822
1823 fscal = _mm_and_ps(fscal,cutoff_mask);
1824
1825 /* Calculate temporary vectorial force */
1826 tx = _mm_mul_ps(fscal,dx33);
1827 ty = _mm_mul_ps(fscal,dy33);
1828 tz = _mm_mul_ps(fscal,dz33);
1829
1830 /* Update vectorial force */
1831 fix3 = _mm_add_ps(fix3,tx);
1832 fiy3 = _mm_add_ps(fiy3,ty);
1833 fiz3 = _mm_add_ps(fiz3,tz);
1834
1835 fjx3 = _mm_add_ps(fjx3,tx);
1836 fjy3 = _mm_add_ps(fjy3,ty);
1837 fjz3 = _mm_add_ps(fjz3,tz);
1838
1839 }
1840
1841 fjptrA = f+j_coord_offsetA;
1842 fjptrB = f+j_coord_offsetB;
1843 fjptrC = f+j_coord_offsetC;
1844 fjptrD = f+j_coord_offsetD;
1845
1846 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1847 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1848 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1849
1850 /* Inner loop uses 303 flops */
1851 }
1852
1853 if(jidx<j_index_end)
1854 {
1855
1856 /* Get j neighbor index, and coordinate index */
1857 jnrlistA = jjnr[jidx];
1858 jnrlistB = jjnr[jidx+1];
1859 jnrlistC = jjnr[jidx+2];
1860 jnrlistD = jjnr[jidx+3];
1861 /* Sign of each element will be negative for non-real atoms.
1862 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1863 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1864 */
1865 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1866 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1867 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1868 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1869 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1870 j_coord_offsetA = DIM*jnrA;
1871 j_coord_offsetB = DIM*jnrB;
1872 j_coord_offsetC = DIM*jnrC;
1873 j_coord_offsetD = DIM*jnrD;
1874
1875 /* load j atom coordinates */
1876 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1877 x+j_coord_offsetC,x+j_coord_offsetD,
1878 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1879 &jy2,&jz2,&jx3,&jy3,&jz3);
1880
1881 /* Calculate displacement vector */
1882 dx00 = _mm_sub_ps(ix0,jx0);
1883 dy00 = _mm_sub_ps(iy0,jy0);
1884 dz00 = _mm_sub_ps(iz0,jz0);
1885 dx11 = _mm_sub_ps(ix1,jx1);
1886 dy11 = _mm_sub_ps(iy1,jy1);
1887 dz11 = _mm_sub_ps(iz1,jz1);
1888 dx12 = _mm_sub_ps(ix1,jx2);
1889 dy12 = _mm_sub_ps(iy1,jy2);
1890 dz12 = _mm_sub_ps(iz1,jz2);
1891 dx13 = _mm_sub_ps(ix1,jx3);
1892 dy13 = _mm_sub_ps(iy1,jy3);
1893 dz13 = _mm_sub_ps(iz1,jz3);
1894 dx21 = _mm_sub_ps(ix2,jx1);
1895 dy21 = _mm_sub_ps(iy2,jy1);
1896 dz21 = _mm_sub_ps(iz2,jz1);
1897 dx22 = _mm_sub_ps(ix2,jx2);
1898 dy22 = _mm_sub_ps(iy2,jy2);
1899 dz22 = _mm_sub_ps(iz2,jz2);
1900 dx23 = _mm_sub_ps(ix2,jx3);
1901 dy23 = _mm_sub_ps(iy2,jy3);
1902 dz23 = _mm_sub_ps(iz2,jz3);
1903 dx31 = _mm_sub_ps(ix3,jx1);
1904 dy31 = _mm_sub_ps(iy3,jy1);
1905 dz31 = _mm_sub_ps(iz3,jz1);
1906 dx32 = _mm_sub_ps(ix3,jx2);
1907 dy32 = _mm_sub_ps(iy3,jy2);
1908 dz32 = _mm_sub_ps(iz3,jz2);
1909 dx33 = _mm_sub_ps(ix3,jx3);
1910 dy33 = _mm_sub_ps(iy3,jy3);
1911 dz33 = _mm_sub_ps(iz3,jz3);
1912
1913 /* Calculate squared distance and things based on it */
1914 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1915 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1916 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1917 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1918 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1919 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1920 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1921 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1922 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1923 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1924
1925 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1926 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1927 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1928 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1929 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1930 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1931 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1932 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1933 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1934
1935 rinvsq00 = gmx_mm_inv_ps(rsq00);
1936 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1937 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1938 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1939 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1940 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1941 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1942 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1943 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1944 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1945
1946 fjx0 = _mm_setzero_ps();
1947 fjy0 = _mm_setzero_ps();
1948 fjz0 = _mm_setzero_ps();
1949 fjx1 = _mm_setzero_ps();
1950 fjy1 = _mm_setzero_ps();
1951 fjz1 = _mm_setzero_ps();
1952 fjx2 = _mm_setzero_ps();
1953 fjy2 = _mm_setzero_ps();
1954 fjz2 = _mm_setzero_ps();
1955 fjx3 = _mm_setzero_ps();
1956 fjy3 = _mm_setzero_ps();
1957 fjz3 = _mm_setzero_ps();
1958
1959 /**************************
1960 * CALCULATE INTERACTIONS *
1961 **************************/
1962
1963 if (gmx_mm_any_lt(rsq00,rcutoff2))
1964 {
1965
1966 /* LENNARD-JONES DISPERSION/REPULSION */
1967
1968 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1969 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1970
1971 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1972
1973 fscal = fvdw;
1974
1975 fscal = _mm_and_ps(fscal,cutoff_mask);
1976
1977 fscal = _mm_andnot_ps(dummy_mask,fscal);
1978
1979 /* Calculate temporary vectorial force */
1980 tx = _mm_mul_ps(fscal,dx00);
1981 ty = _mm_mul_ps(fscal,dy00);
1982 tz = _mm_mul_ps(fscal,dz00);
1983
1984 /* Update vectorial force */
1985 fix0 = _mm_add_ps(fix0,tx);
1986 fiy0 = _mm_add_ps(fiy0,ty);
1987 fiz0 = _mm_add_ps(fiz0,tz);
1988
1989 fjx0 = _mm_add_ps(fjx0,tx);
1990 fjy0 = _mm_add_ps(fjy0,ty);
1991 fjz0 = _mm_add_ps(fjz0,tz);
1992
1993 }
1994
1995 /**************************
1996 * CALCULATE INTERACTIONS *
1997 **************************/
1998
1999 if (gmx_mm_any_lt(rsq11,rcutoff2))
2000 {
2001
2002 /* REACTION-FIELD ELECTROSTATICS */
2003 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2004
2005 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2006
2007 fscal = felec;
2008
2009 fscal = _mm_and_ps(fscal,cutoff_mask);
2010
2011 fscal = _mm_andnot_ps(dummy_mask,fscal);
2012
2013 /* Calculate temporary vectorial force */
2014 tx = _mm_mul_ps(fscal,dx11);
2015 ty = _mm_mul_ps(fscal,dy11);
2016 tz = _mm_mul_ps(fscal,dz11);
2017
2018 /* Update vectorial force */
2019 fix1 = _mm_add_ps(fix1,tx);
2020 fiy1 = _mm_add_ps(fiy1,ty);
2021 fiz1 = _mm_add_ps(fiz1,tz);
2022
2023 fjx1 = _mm_add_ps(fjx1,tx);
2024 fjy1 = _mm_add_ps(fjy1,ty);
2025 fjz1 = _mm_add_ps(fjz1,tz);
2026
2027 }
2028
2029 /**************************
2030 * CALCULATE INTERACTIONS *
2031 **************************/
2032
2033 if (gmx_mm_any_lt(rsq12,rcutoff2))
2034 {
2035
2036 /* REACTION-FIELD ELECTROSTATICS */
2037 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2038
2039 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2040
2041 fscal = felec;
2042
2043 fscal = _mm_and_ps(fscal,cutoff_mask);
2044
2045 fscal = _mm_andnot_ps(dummy_mask,fscal);
2046
2047 /* Calculate temporary vectorial force */
2048 tx = _mm_mul_ps(fscal,dx12);
2049 ty = _mm_mul_ps(fscal,dy12);
2050 tz = _mm_mul_ps(fscal,dz12);
2051
2052 /* Update vectorial force */
2053 fix1 = _mm_add_ps(fix1,tx);
2054 fiy1 = _mm_add_ps(fiy1,ty);
2055 fiz1 = _mm_add_ps(fiz1,tz);
2056
2057 fjx2 = _mm_add_ps(fjx2,tx);
2058 fjy2 = _mm_add_ps(fjy2,ty);
2059 fjz2 = _mm_add_ps(fjz2,tz);
2060
2061 }
2062
2063 /**************************
2064 * CALCULATE INTERACTIONS *
2065 **************************/
2066
2067 if (gmx_mm_any_lt(rsq13,rcutoff2))
2068 {
2069
2070 /* REACTION-FIELD ELECTROSTATICS */
2071 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2072
2073 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2074
2075 fscal = felec;
2076
2077 fscal = _mm_and_ps(fscal,cutoff_mask);
2078
2079 fscal = _mm_andnot_ps(dummy_mask,fscal);
2080
2081 /* Calculate temporary vectorial force */
2082 tx = _mm_mul_ps(fscal,dx13);
2083 ty = _mm_mul_ps(fscal,dy13);
2084 tz = _mm_mul_ps(fscal,dz13);
2085
2086 /* Update vectorial force */
2087 fix1 = _mm_add_ps(fix1,tx);
2088 fiy1 = _mm_add_ps(fiy1,ty);
2089 fiz1 = _mm_add_ps(fiz1,tz);
2090
2091 fjx3 = _mm_add_ps(fjx3,tx);
2092 fjy3 = _mm_add_ps(fjy3,ty);
2093 fjz3 = _mm_add_ps(fjz3,tz);
2094
2095 }
2096
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2100
2101 if (gmx_mm_any_lt(rsq21,rcutoff2))
2102 {
2103
2104 /* REACTION-FIELD ELECTROSTATICS */
2105 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2106
2107 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2108
2109 fscal = felec;
2110
2111 fscal = _mm_and_ps(fscal,cutoff_mask);
2112
2113 fscal = _mm_andnot_ps(dummy_mask,fscal);
2114
2115 /* Calculate temporary vectorial force */
2116 tx = _mm_mul_ps(fscal,dx21);
2117 ty = _mm_mul_ps(fscal,dy21);
2118 tz = _mm_mul_ps(fscal,dz21);
2119
2120 /* Update vectorial force */
2121 fix2 = _mm_add_ps(fix2,tx);
2122 fiy2 = _mm_add_ps(fiy2,ty);
2123 fiz2 = _mm_add_ps(fiz2,tz);
2124
2125 fjx1 = _mm_add_ps(fjx1,tx);
2126 fjy1 = _mm_add_ps(fjy1,ty);
2127 fjz1 = _mm_add_ps(fjz1,tz);
2128
2129 }
2130
2131 /**************************
2132 * CALCULATE INTERACTIONS *
2133 **************************/
2134
2135 if (gmx_mm_any_lt(rsq22,rcutoff2))
2136 {
2137
2138 /* REACTION-FIELD ELECTROSTATICS */
2139 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2140
2141 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2142
2143 fscal = felec;
2144
2145 fscal = _mm_and_ps(fscal,cutoff_mask);
2146
2147 fscal = _mm_andnot_ps(dummy_mask,fscal);
2148
2149 /* Calculate temporary vectorial force */
2150 tx = _mm_mul_ps(fscal,dx22);
2151 ty = _mm_mul_ps(fscal,dy22);
2152 tz = _mm_mul_ps(fscal,dz22);
2153
2154 /* Update vectorial force */
2155 fix2 = _mm_add_ps(fix2,tx);
2156 fiy2 = _mm_add_ps(fiy2,ty);
2157 fiz2 = _mm_add_ps(fiz2,tz);
2158
2159 fjx2 = _mm_add_ps(fjx2,tx);
2160 fjy2 = _mm_add_ps(fjy2,ty);
2161 fjz2 = _mm_add_ps(fjz2,tz);
2162
2163 }
2164
2165 /**************************
2166 * CALCULATE INTERACTIONS *
2167 **************************/
2168
2169 if (gmx_mm_any_lt(rsq23,rcutoff2))
2170 {
2171
2172 /* REACTION-FIELD ELECTROSTATICS */
2173 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2174
2175 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2176
2177 fscal = felec;
2178
2179 fscal = _mm_and_ps(fscal,cutoff_mask);
2180
2181 fscal = _mm_andnot_ps(dummy_mask,fscal);
2182
2183 /* Calculate temporary vectorial force */
2184 tx = _mm_mul_ps(fscal,dx23);
2185 ty = _mm_mul_ps(fscal,dy23);
2186 tz = _mm_mul_ps(fscal,dz23);
2187
2188 /* Update vectorial force */
2189 fix2 = _mm_add_ps(fix2,tx);
2190 fiy2 = _mm_add_ps(fiy2,ty);
2191 fiz2 = _mm_add_ps(fiz2,tz);
2192
2193 fjx3 = _mm_add_ps(fjx3,tx);
2194 fjy3 = _mm_add_ps(fjy3,ty);
2195 fjz3 = _mm_add_ps(fjz3,tz);
2196
2197 }
2198
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2202
2203 if (gmx_mm_any_lt(rsq31,rcutoff2))
2204 {
2205
2206 /* REACTION-FIELD ELECTROSTATICS */
2207 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2208
2209 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2210
2211 fscal = felec;
2212
2213 fscal = _mm_and_ps(fscal,cutoff_mask);
2214
2215 fscal = _mm_andnot_ps(dummy_mask,fscal);
2216
2217 /* Calculate temporary vectorial force */
2218 tx = _mm_mul_ps(fscal,dx31);
2219 ty = _mm_mul_ps(fscal,dy31);
2220 tz = _mm_mul_ps(fscal,dz31);
2221
2222 /* Update vectorial force */
2223 fix3 = _mm_add_ps(fix3,tx);
2224 fiy3 = _mm_add_ps(fiy3,ty);
2225 fiz3 = _mm_add_ps(fiz3,tz);
2226
2227 fjx1 = _mm_add_ps(fjx1,tx);
2228 fjy1 = _mm_add_ps(fjy1,ty);
2229 fjz1 = _mm_add_ps(fjz1,tz);
2230
2231 }
2232
2233 /**************************
2234 * CALCULATE INTERACTIONS *
2235 **************************/
2236
2237 if (gmx_mm_any_lt(rsq32,rcutoff2))
2238 {
2239
2240 /* REACTION-FIELD ELECTROSTATICS */
2241 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2242
2243 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2244
2245 fscal = felec;
2246
2247 fscal = _mm_and_ps(fscal,cutoff_mask);
2248
2249 fscal = _mm_andnot_ps(dummy_mask,fscal);
2250
2251 /* Calculate temporary vectorial force */
2252 tx = _mm_mul_ps(fscal,dx32);
2253 ty = _mm_mul_ps(fscal,dy32);
2254 tz = _mm_mul_ps(fscal,dz32);
2255
2256 /* Update vectorial force */
2257 fix3 = _mm_add_ps(fix3,tx);
2258 fiy3 = _mm_add_ps(fiy3,ty);
2259 fiz3 = _mm_add_ps(fiz3,tz);
2260
2261 fjx2 = _mm_add_ps(fjx2,tx);
2262 fjy2 = _mm_add_ps(fjy2,ty);
2263 fjz2 = _mm_add_ps(fjz2,tz);
2264
2265 }
2266
2267 /**************************
2268 * CALCULATE INTERACTIONS *
2269 **************************/
2270
2271 if (gmx_mm_any_lt(rsq33,rcutoff2))
2272 {
2273
2274 /* REACTION-FIELD ELECTROSTATICS */
2275 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2276
2277 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2278
2279 fscal = felec;
2280
2281 fscal = _mm_and_ps(fscal,cutoff_mask);
2282
2283 fscal = _mm_andnot_ps(dummy_mask,fscal);
2284
2285 /* Calculate temporary vectorial force */
2286 tx = _mm_mul_ps(fscal,dx33);
2287 ty = _mm_mul_ps(fscal,dy33);
2288 tz = _mm_mul_ps(fscal,dz33);
2289
2290 /* Update vectorial force */
2291 fix3 = _mm_add_ps(fix3,tx);
2292 fiy3 = _mm_add_ps(fiy3,ty);
2293 fiz3 = _mm_add_ps(fiz3,tz);
2294
2295 fjx3 = _mm_add_ps(fjx3,tx);
2296 fjy3 = _mm_add_ps(fjy3,ty);
2297 fjz3 = _mm_add_ps(fjz3,tz);
2298
2299 }
2300
2301 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2302 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2303 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2304 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2305
2306 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2307 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2308 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2309
2310 /* Inner loop uses 303 flops */
2311 }
2312
2313 /* End of innermost loop */
2314
2315 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2316 f+i_coord_offset,fshift+i_shift_offset);
2317
2318 /* Increment number of inner iterations */
2319 inneriter += j_index_end - j_index_start;
2320
2321 /* Outer loop uses 24 flops */
2322 }
2323
2324 /* Increment number of outer iterations */
2325 outeriter += nri;
2326
2327 /* Update outer/inner flops */
2328
2329 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2330 }
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