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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse4_1_single / nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_sse4_1_single.c
blob0c21067d05aa20d18713b97593ec776d1b8c432e
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
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23 *
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27 * consider code for inclusion in the official distribution, but
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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 "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse4_1_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_single
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_sse4_1_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwioffset3;
89 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
97 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
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 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
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 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 real *charge;
110 int nvdwtype;
111 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 int *vdwtype;
113 real *vdwparam;
114 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
115 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
116 __m128i vfitab;
117 __m128i ifour = _mm_set1_epi32(4);
118 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
119 real *vftab;
120 __m128 dummy_mask,cutoff_mask;
121 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
122 __m128 one = _mm_set1_ps(1.0);
123 __m128 two = _mm_set1_ps(2.0);
124 x = xx[0];
125 f = ff[0];
126
127 nri = nlist->nri;
128 iinr = nlist->iinr;
129 jindex = nlist->jindex;
130 jjnr = nlist->jjnr;
131 shiftidx = nlist->shift;
132 gid = nlist->gid;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_ps(fr->ic->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
138 vdwparam = fr->nbfp;
139 vdwtype = mdatoms->typeA;
140
141 vftab = kernel_data->table_vdw->data;
142 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
143
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[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 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150
151 jq1 = _mm_set1_ps(charge[inr+1]);
152 jq2 = _mm_set1_ps(charge[inr+2]);
153 jq3 = _mm_set1_ps(charge[inr+3]);
154 vdwjidx0A = 2*vdwtype[inr+0];
155 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
156 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
157 qq11 = _mm_mul_ps(iq1,jq1);
158 qq12 = _mm_mul_ps(iq1,jq2);
159 qq13 = _mm_mul_ps(iq1,jq3);
160 qq21 = _mm_mul_ps(iq2,jq1);
161 qq22 = _mm_mul_ps(iq2,jq2);
162 qq23 = _mm_mul_ps(iq2,jq3);
163 qq31 = _mm_mul_ps(iq3,jq1);
164 qq32 = _mm_mul_ps(iq3,jq2);
165 qq33 = _mm_mul_ps(iq3,jq3);
166
167 /* Avoid stupid compiler warnings */
168 jnrA = jnrB = jnrC = jnrD = 0;
169 j_coord_offsetA = 0;
170 j_coord_offsetB = 0;
171 j_coord_offsetC = 0;
172 j_coord_offsetD = 0;
173
174 outeriter = 0;
175 inneriter = 0;
176
177 for(iidx=0;iidx<4*DIM;iidx++)
178 {
179 scratch[iidx] = 0.0;
180 }
181
182 /* Start outer loop over neighborlists */
183 for(iidx=0; iidx<nri; iidx++)
184 {
185 /* Load shift vector for this list */
186 i_shift_offset = DIM*shiftidx[iidx];
187
188 /* Load limits for loop over neighbors */
189 j_index_start = jindex[iidx];
190 j_index_end = jindex[iidx+1];
191
192 /* Get outer coordinate index */
193 inr = iinr[iidx];
194 i_coord_offset = DIM*inr;
195
196 /* Load i particle coords and add shift vector */
197 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199
200 fix0 = _mm_setzero_ps();
201 fiy0 = _mm_setzero_ps();
202 fiz0 = _mm_setzero_ps();
203 fix1 = _mm_setzero_ps();
204 fiy1 = _mm_setzero_ps();
205 fiz1 = _mm_setzero_ps();
206 fix2 = _mm_setzero_ps();
207 fiy2 = _mm_setzero_ps();
208 fiz2 = _mm_setzero_ps();
209 fix3 = _mm_setzero_ps();
210 fiy3 = _mm_setzero_ps();
211 fiz3 = _mm_setzero_ps();
212
213 /* Reset potential sums */
214 velecsum = _mm_setzero_ps();
215 vvdwsum = _mm_setzero_ps();
216
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
219 {
220
221 /* Get j neighbor index, and coordinate index */
222 jnrA = jjnr[jidx];
223 jnrB = jjnr[jidx+1];
224 jnrC = jjnr[jidx+2];
225 jnrD = jjnr[jidx+3];
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
230
231 /* load j atom coordinates */
232 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
234 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
235 &jy2,&jz2,&jx3,&jy3,&jz3);
236
237 /* Calculate displacement vector */
238 dx00 = _mm_sub_ps(ix0,jx0);
239 dy00 = _mm_sub_ps(iy0,jy0);
240 dz00 = _mm_sub_ps(iz0,jz0);
241 dx11 = _mm_sub_ps(ix1,jx1);
242 dy11 = _mm_sub_ps(iy1,jy1);
243 dz11 = _mm_sub_ps(iz1,jz1);
244 dx12 = _mm_sub_ps(ix1,jx2);
245 dy12 = _mm_sub_ps(iy1,jy2);
246 dz12 = _mm_sub_ps(iz1,jz2);
247 dx13 = _mm_sub_ps(ix1,jx3);
248 dy13 = _mm_sub_ps(iy1,jy3);
249 dz13 = _mm_sub_ps(iz1,jz3);
250 dx21 = _mm_sub_ps(ix2,jx1);
251 dy21 = _mm_sub_ps(iy2,jy1);
252 dz21 = _mm_sub_ps(iz2,jz1);
253 dx22 = _mm_sub_ps(ix2,jx2);
254 dy22 = _mm_sub_ps(iy2,jy2);
255 dz22 = _mm_sub_ps(iz2,jz2);
256 dx23 = _mm_sub_ps(ix2,jx3);
257 dy23 = _mm_sub_ps(iy2,jy3);
258 dz23 = _mm_sub_ps(iz2,jz3);
259 dx31 = _mm_sub_ps(ix3,jx1);
260 dy31 = _mm_sub_ps(iy3,jy1);
261 dz31 = _mm_sub_ps(iz3,jz1);
262 dx32 = _mm_sub_ps(ix3,jx2);
263 dy32 = _mm_sub_ps(iy3,jy2);
264 dz32 = _mm_sub_ps(iz3,jz2);
265 dx33 = _mm_sub_ps(ix3,jx3);
266 dy33 = _mm_sub_ps(iy3,jy3);
267 dz33 = _mm_sub_ps(iz3,jz3);
268
269 /* Calculate squared distance and things based on it */
270 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
271 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
272 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
273 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
274 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
275 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
276 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
277 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
278 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
279 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
280
281 rinv00 = sse41_invsqrt_f(rsq00);
282 rinv11 = sse41_invsqrt_f(rsq11);
283 rinv12 = sse41_invsqrt_f(rsq12);
284 rinv13 = sse41_invsqrt_f(rsq13);
285 rinv21 = sse41_invsqrt_f(rsq21);
286 rinv22 = sse41_invsqrt_f(rsq22);
287 rinv23 = sse41_invsqrt_f(rsq23);
288 rinv31 = sse41_invsqrt_f(rsq31);
289 rinv32 = sse41_invsqrt_f(rsq32);
290 rinv33 = sse41_invsqrt_f(rsq33);
291
292 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
293 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
294 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
295 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
296 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
297 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
298 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
299 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
300 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
301
302 fjx0 = _mm_setzero_ps();
303 fjy0 = _mm_setzero_ps();
304 fjz0 = _mm_setzero_ps();
305 fjx1 = _mm_setzero_ps();
306 fjy1 = _mm_setzero_ps();
307 fjz1 = _mm_setzero_ps();
308 fjx2 = _mm_setzero_ps();
309 fjy2 = _mm_setzero_ps();
310 fjz2 = _mm_setzero_ps();
311 fjx3 = _mm_setzero_ps();
312 fjy3 = _mm_setzero_ps();
313 fjz3 = _mm_setzero_ps();
314
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
318
319 r00 = _mm_mul_ps(rsq00,rinv00);
320
321 /* Calculate table index by multiplying r with table scale and truncate to integer */
322 rt = _mm_mul_ps(r00,vftabscale);
323 vfitab = _mm_cvttps_epi32(rt);
324 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
325 vfitab = _mm_slli_epi32(vfitab,3);
326
327 /* CUBIC SPLINE TABLE DISPERSION */
328 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
329 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
330 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
331 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
332 _MM_TRANSPOSE4_PS(Y,F,G,H);
333 Heps = _mm_mul_ps(vfeps,H);
334 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
335 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
336 vvdw6 = _mm_mul_ps(c6_00,VV);
337 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
338 fvdw6 = _mm_mul_ps(c6_00,FF);
339
340 /* CUBIC SPLINE TABLE REPULSION */
341 vfitab = _mm_add_epi32(vfitab,ifour);
342 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
343 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
344 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
345 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
346 _MM_TRANSPOSE4_PS(Y,F,G,H);
347 Heps = _mm_mul_ps(vfeps,H);
348 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
349 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
350 vvdw12 = _mm_mul_ps(c12_00,VV);
351 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
352 fvdw12 = _mm_mul_ps(c12_00,FF);
353 vvdw = _mm_add_ps(vvdw12,vvdw6);
354 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
355
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
358
359 fscal = fvdw;
360
361 /* Calculate temporary vectorial force */
362 tx = _mm_mul_ps(fscal,dx00);
363 ty = _mm_mul_ps(fscal,dy00);
364 tz = _mm_mul_ps(fscal,dz00);
365
366 /* Update vectorial force */
367 fix0 = _mm_add_ps(fix0,tx);
368 fiy0 = _mm_add_ps(fiy0,ty);
369 fiz0 = _mm_add_ps(fiz0,tz);
370
371 fjx0 = _mm_add_ps(fjx0,tx);
372 fjy0 = _mm_add_ps(fjy0,ty);
373 fjz0 = _mm_add_ps(fjz0,tz);
374
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
378
379 /* COULOMB ELECTROSTATICS */
380 velec = _mm_mul_ps(qq11,rinv11);
381 felec = _mm_mul_ps(velec,rinvsq11);
382
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm_add_ps(velecsum,velec);
385
386 fscal = felec;
387
388 /* Calculate temporary vectorial force */
389 tx = _mm_mul_ps(fscal,dx11);
390 ty = _mm_mul_ps(fscal,dy11);
391 tz = _mm_mul_ps(fscal,dz11);
392
393 /* Update vectorial force */
394 fix1 = _mm_add_ps(fix1,tx);
395 fiy1 = _mm_add_ps(fiy1,ty);
396 fiz1 = _mm_add_ps(fiz1,tz);
397
398 fjx1 = _mm_add_ps(fjx1,tx);
399 fjy1 = _mm_add_ps(fjy1,ty);
400 fjz1 = _mm_add_ps(fjz1,tz);
401
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
405
406 /* COULOMB ELECTROSTATICS */
407 velec = _mm_mul_ps(qq12,rinv12);
408 felec = _mm_mul_ps(velec,rinvsq12);
409
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velecsum = _mm_add_ps(velecsum,velec);
412
413 fscal = felec;
414
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_ps(fscal,dx12);
417 ty = _mm_mul_ps(fscal,dy12);
418 tz = _mm_mul_ps(fscal,dz12);
419
420 /* Update vectorial force */
421 fix1 = _mm_add_ps(fix1,tx);
422 fiy1 = _mm_add_ps(fiy1,ty);
423 fiz1 = _mm_add_ps(fiz1,tz);
424
425 fjx2 = _mm_add_ps(fjx2,tx);
426 fjy2 = _mm_add_ps(fjy2,ty);
427 fjz2 = _mm_add_ps(fjz2,tz);
428
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
432
433 /* COULOMB ELECTROSTATICS */
434 velec = _mm_mul_ps(qq13,rinv13);
435 felec = _mm_mul_ps(velec,rinvsq13);
436
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velecsum = _mm_add_ps(velecsum,velec);
439
440 fscal = felec;
441
442 /* Calculate temporary vectorial force */
443 tx = _mm_mul_ps(fscal,dx13);
444 ty = _mm_mul_ps(fscal,dy13);
445 tz = _mm_mul_ps(fscal,dz13);
446
447 /* Update vectorial force */
448 fix1 = _mm_add_ps(fix1,tx);
449 fiy1 = _mm_add_ps(fiy1,ty);
450 fiz1 = _mm_add_ps(fiz1,tz);
451
452 fjx3 = _mm_add_ps(fjx3,tx);
453 fjy3 = _mm_add_ps(fjy3,ty);
454 fjz3 = _mm_add_ps(fjz3,tz);
455
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
459
460 /* COULOMB ELECTROSTATICS */
461 velec = _mm_mul_ps(qq21,rinv21);
462 felec = _mm_mul_ps(velec,rinvsq21);
463
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velecsum = _mm_add_ps(velecsum,velec);
466
467 fscal = felec;
468
469 /* Calculate temporary vectorial force */
470 tx = _mm_mul_ps(fscal,dx21);
471 ty = _mm_mul_ps(fscal,dy21);
472 tz = _mm_mul_ps(fscal,dz21);
473
474 /* Update vectorial force */
475 fix2 = _mm_add_ps(fix2,tx);
476 fiy2 = _mm_add_ps(fiy2,ty);
477 fiz2 = _mm_add_ps(fiz2,tz);
478
479 fjx1 = _mm_add_ps(fjx1,tx);
480 fjy1 = _mm_add_ps(fjy1,ty);
481 fjz1 = _mm_add_ps(fjz1,tz);
482
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
486
487 /* COULOMB ELECTROSTATICS */
488 velec = _mm_mul_ps(qq22,rinv22);
489 felec = _mm_mul_ps(velec,rinvsq22);
490
491 /* Update potential sum for this i atom from the interaction with this j atom. */
492 velecsum = _mm_add_ps(velecsum,velec);
493
494 fscal = felec;
495
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_ps(fscal,dx22);
498 ty = _mm_mul_ps(fscal,dy22);
499 tz = _mm_mul_ps(fscal,dz22);
500
501 /* Update vectorial force */
502 fix2 = _mm_add_ps(fix2,tx);
503 fiy2 = _mm_add_ps(fiy2,ty);
504 fiz2 = _mm_add_ps(fiz2,tz);
505
506 fjx2 = _mm_add_ps(fjx2,tx);
507 fjy2 = _mm_add_ps(fjy2,ty);
508 fjz2 = _mm_add_ps(fjz2,tz);
509
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
513
514 /* COULOMB ELECTROSTATICS */
515 velec = _mm_mul_ps(qq23,rinv23);
516 felec = _mm_mul_ps(velec,rinvsq23);
517
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velecsum = _mm_add_ps(velecsum,velec);
520
521 fscal = felec;
522
523 /* Calculate temporary vectorial force */
524 tx = _mm_mul_ps(fscal,dx23);
525 ty = _mm_mul_ps(fscal,dy23);
526 tz = _mm_mul_ps(fscal,dz23);
527
528 /* Update vectorial force */
529 fix2 = _mm_add_ps(fix2,tx);
530 fiy2 = _mm_add_ps(fiy2,ty);
531 fiz2 = _mm_add_ps(fiz2,tz);
532
533 fjx3 = _mm_add_ps(fjx3,tx);
534 fjy3 = _mm_add_ps(fjy3,ty);
535 fjz3 = _mm_add_ps(fjz3,tz);
536
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
540
541 /* COULOMB ELECTROSTATICS */
542 velec = _mm_mul_ps(qq31,rinv31);
543 felec = _mm_mul_ps(velec,rinvsq31);
544
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velecsum = _mm_add_ps(velecsum,velec);
547
548 fscal = felec;
549
550 /* Calculate temporary vectorial force */
551 tx = _mm_mul_ps(fscal,dx31);
552 ty = _mm_mul_ps(fscal,dy31);
553 tz = _mm_mul_ps(fscal,dz31);
554
555 /* Update vectorial force */
556 fix3 = _mm_add_ps(fix3,tx);
557 fiy3 = _mm_add_ps(fiy3,ty);
558 fiz3 = _mm_add_ps(fiz3,tz);
559
560 fjx1 = _mm_add_ps(fjx1,tx);
561 fjy1 = _mm_add_ps(fjy1,ty);
562 fjz1 = _mm_add_ps(fjz1,tz);
563
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
567
568 /* COULOMB ELECTROSTATICS */
569 velec = _mm_mul_ps(qq32,rinv32);
570 felec = _mm_mul_ps(velec,rinvsq32);
571
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velecsum = _mm_add_ps(velecsum,velec);
574
575 fscal = felec;
576
577 /* Calculate temporary vectorial force */
578 tx = _mm_mul_ps(fscal,dx32);
579 ty = _mm_mul_ps(fscal,dy32);
580 tz = _mm_mul_ps(fscal,dz32);
581
582 /* Update vectorial force */
583 fix3 = _mm_add_ps(fix3,tx);
584 fiy3 = _mm_add_ps(fiy3,ty);
585 fiz3 = _mm_add_ps(fiz3,tz);
586
587 fjx2 = _mm_add_ps(fjx2,tx);
588 fjy2 = _mm_add_ps(fjy2,ty);
589 fjz2 = _mm_add_ps(fjz2,tz);
590
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
594
595 /* COULOMB ELECTROSTATICS */
596 velec = _mm_mul_ps(qq33,rinv33);
597 felec = _mm_mul_ps(velec,rinvsq33);
598
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velecsum = _mm_add_ps(velecsum,velec);
601
602 fscal = felec;
603
604 /* Calculate temporary vectorial force */
605 tx = _mm_mul_ps(fscal,dx33);
606 ty = _mm_mul_ps(fscal,dy33);
607 tz = _mm_mul_ps(fscal,dz33);
608
609 /* Update vectorial force */
610 fix3 = _mm_add_ps(fix3,tx);
611 fiy3 = _mm_add_ps(fiy3,ty);
612 fiz3 = _mm_add_ps(fiz3,tz);
613
614 fjx3 = _mm_add_ps(fjx3,tx);
615 fjy3 = _mm_add_ps(fjy3,ty);
616 fjz3 = _mm_add_ps(fjz3,tz);
617
618 fjptrA = f+j_coord_offsetA;
619 fjptrB = f+j_coord_offsetB;
620 fjptrC = f+j_coord_offsetC;
621 fjptrD = f+j_coord_offsetD;
622
623 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
624 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
625 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
626
627 /* Inner loop uses 311 flops */
628 }
629
630 if(jidx<j_index_end)
631 {
632
633 /* Get j neighbor index, and coordinate index */
634 jnrlistA = jjnr[jidx];
635 jnrlistB = jjnr[jidx+1];
636 jnrlistC = jjnr[jidx+2];
637 jnrlistD = jjnr[jidx+3];
638 /* Sign of each element will be negative for non-real atoms.
639 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
640 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
641 */
642 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
643 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
644 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
645 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
646 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
647 j_coord_offsetA = DIM*jnrA;
648 j_coord_offsetB = DIM*jnrB;
649 j_coord_offsetC = DIM*jnrC;
650 j_coord_offsetD = DIM*jnrD;
651
652 /* load j atom coordinates */
653 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
654 x+j_coord_offsetC,x+j_coord_offsetD,
655 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
656 &jy2,&jz2,&jx3,&jy3,&jz3);
657
658 /* Calculate displacement vector */
659 dx00 = _mm_sub_ps(ix0,jx0);
660 dy00 = _mm_sub_ps(iy0,jy0);
661 dz00 = _mm_sub_ps(iz0,jz0);
662 dx11 = _mm_sub_ps(ix1,jx1);
663 dy11 = _mm_sub_ps(iy1,jy1);
664 dz11 = _mm_sub_ps(iz1,jz1);
665 dx12 = _mm_sub_ps(ix1,jx2);
666 dy12 = _mm_sub_ps(iy1,jy2);
667 dz12 = _mm_sub_ps(iz1,jz2);
668 dx13 = _mm_sub_ps(ix1,jx3);
669 dy13 = _mm_sub_ps(iy1,jy3);
670 dz13 = _mm_sub_ps(iz1,jz3);
671 dx21 = _mm_sub_ps(ix2,jx1);
672 dy21 = _mm_sub_ps(iy2,jy1);
673 dz21 = _mm_sub_ps(iz2,jz1);
674 dx22 = _mm_sub_ps(ix2,jx2);
675 dy22 = _mm_sub_ps(iy2,jy2);
676 dz22 = _mm_sub_ps(iz2,jz2);
677 dx23 = _mm_sub_ps(ix2,jx3);
678 dy23 = _mm_sub_ps(iy2,jy3);
679 dz23 = _mm_sub_ps(iz2,jz3);
680 dx31 = _mm_sub_ps(ix3,jx1);
681 dy31 = _mm_sub_ps(iy3,jy1);
682 dz31 = _mm_sub_ps(iz3,jz1);
683 dx32 = _mm_sub_ps(ix3,jx2);
684 dy32 = _mm_sub_ps(iy3,jy2);
685 dz32 = _mm_sub_ps(iz3,jz2);
686 dx33 = _mm_sub_ps(ix3,jx3);
687 dy33 = _mm_sub_ps(iy3,jy3);
688 dz33 = _mm_sub_ps(iz3,jz3);
689
690 /* Calculate squared distance and things based on it */
691 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
692 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
693 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
694 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
695 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
696 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
697 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
698 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
699 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
700 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
701
702 rinv00 = sse41_invsqrt_f(rsq00);
703 rinv11 = sse41_invsqrt_f(rsq11);
704 rinv12 = sse41_invsqrt_f(rsq12);
705 rinv13 = sse41_invsqrt_f(rsq13);
706 rinv21 = sse41_invsqrt_f(rsq21);
707 rinv22 = sse41_invsqrt_f(rsq22);
708 rinv23 = sse41_invsqrt_f(rsq23);
709 rinv31 = sse41_invsqrt_f(rsq31);
710 rinv32 = sse41_invsqrt_f(rsq32);
711 rinv33 = sse41_invsqrt_f(rsq33);
712
713 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
714 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
715 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
716 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
717 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
718 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
719 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
720 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
721 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
722
723 fjx0 = _mm_setzero_ps();
724 fjy0 = _mm_setzero_ps();
725 fjz0 = _mm_setzero_ps();
726 fjx1 = _mm_setzero_ps();
727 fjy1 = _mm_setzero_ps();
728 fjz1 = _mm_setzero_ps();
729 fjx2 = _mm_setzero_ps();
730 fjy2 = _mm_setzero_ps();
731 fjz2 = _mm_setzero_ps();
732 fjx3 = _mm_setzero_ps();
733 fjy3 = _mm_setzero_ps();
734 fjz3 = _mm_setzero_ps();
735
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
739
740 r00 = _mm_mul_ps(rsq00,rinv00);
741 r00 = _mm_andnot_ps(dummy_mask,r00);
742
743 /* Calculate table index by multiplying r with table scale and truncate to integer */
744 rt = _mm_mul_ps(r00,vftabscale);
745 vfitab = _mm_cvttps_epi32(rt);
746 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
747 vfitab = _mm_slli_epi32(vfitab,3);
748
749 /* CUBIC SPLINE TABLE DISPERSION */
750 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
751 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
752 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
753 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
754 _MM_TRANSPOSE4_PS(Y,F,G,H);
755 Heps = _mm_mul_ps(vfeps,H);
756 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
757 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
758 vvdw6 = _mm_mul_ps(c6_00,VV);
759 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
760 fvdw6 = _mm_mul_ps(c6_00,FF);
761
762 /* CUBIC SPLINE TABLE REPULSION */
763 vfitab = _mm_add_epi32(vfitab,ifour);
764 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
765 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
766 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
767 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
768 _MM_TRANSPOSE4_PS(Y,F,G,H);
769 Heps = _mm_mul_ps(vfeps,H);
770 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
771 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
772 vvdw12 = _mm_mul_ps(c12_00,VV);
773 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
774 fvdw12 = _mm_mul_ps(c12_00,FF);
775 vvdw = _mm_add_ps(vvdw12,vvdw6);
776 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
777
778 /* Update potential sum for this i atom from the interaction with this j atom. */
779 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
780 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
781
782 fscal = fvdw;
783
784 fscal = _mm_andnot_ps(dummy_mask,fscal);
785
786 /* Calculate temporary vectorial force */
787 tx = _mm_mul_ps(fscal,dx00);
788 ty = _mm_mul_ps(fscal,dy00);
789 tz = _mm_mul_ps(fscal,dz00);
790
791 /* Update vectorial force */
792 fix0 = _mm_add_ps(fix0,tx);
793 fiy0 = _mm_add_ps(fiy0,ty);
794 fiz0 = _mm_add_ps(fiz0,tz);
795
796 fjx0 = _mm_add_ps(fjx0,tx);
797 fjy0 = _mm_add_ps(fjy0,ty);
798 fjz0 = _mm_add_ps(fjz0,tz);
799
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
803
804 /* COULOMB ELECTROSTATICS */
805 velec = _mm_mul_ps(qq11,rinv11);
806 felec = _mm_mul_ps(velec,rinvsq11);
807
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm_andnot_ps(dummy_mask,velec);
810 velecsum = _mm_add_ps(velecsum,velec);
811
812 fscal = felec;
813
814 fscal = _mm_andnot_ps(dummy_mask,fscal);
815
816 /* Calculate temporary vectorial force */
817 tx = _mm_mul_ps(fscal,dx11);
818 ty = _mm_mul_ps(fscal,dy11);
819 tz = _mm_mul_ps(fscal,dz11);
820
821 /* Update vectorial force */
822 fix1 = _mm_add_ps(fix1,tx);
823 fiy1 = _mm_add_ps(fiy1,ty);
824 fiz1 = _mm_add_ps(fiz1,tz);
825
826 fjx1 = _mm_add_ps(fjx1,tx);
827 fjy1 = _mm_add_ps(fjy1,ty);
828 fjz1 = _mm_add_ps(fjz1,tz);
829
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
833
834 /* COULOMB ELECTROSTATICS */
835 velec = _mm_mul_ps(qq12,rinv12);
836 felec = _mm_mul_ps(velec,rinvsq12);
837
838 /* Update potential sum for this i atom from the interaction with this j atom. */
839 velec = _mm_andnot_ps(dummy_mask,velec);
840 velecsum = _mm_add_ps(velecsum,velec);
841
842 fscal = felec;
843
844 fscal = _mm_andnot_ps(dummy_mask,fscal);
845
846 /* Calculate temporary vectorial force */
847 tx = _mm_mul_ps(fscal,dx12);
848 ty = _mm_mul_ps(fscal,dy12);
849 tz = _mm_mul_ps(fscal,dz12);
850
851 /* Update vectorial force */
852 fix1 = _mm_add_ps(fix1,tx);
853 fiy1 = _mm_add_ps(fiy1,ty);
854 fiz1 = _mm_add_ps(fiz1,tz);
855
856 fjx2 = _mm_add_ps(fjx2,tx);
857 fjy2 = _mm_add_ps(fjy2,ty);
858 fjz2 = _mm_add_ps(fjz2,tz);
859
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
863
864 /* COULOMB ELECTROSTATICS */
865 velec = _mm_mul_ps(qq13,rinv13);
866 felec = _mm_mul_ps(velec,rinvsq13);
867
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _mm_andnot_ps(dummy_mask,velec);
870 velecsum = _mm_add_ps(velecsum,velec);
871
872 fscal = felec;
873
874 fscal = _mm_andnot_ps(dummy_mask,fscal);
875
876 /* Calculate temporary vectorial force */
877 tx = _mm_mul_ps(fscal,dx13);
878 ty = _mm_mul_ps(fscal,dy13);
879 tz = _mm_mul_ps(fscal,dz13);
880
881 /* Update vectorial force */
882 fix1 = _mm_add_ps(fix1,tx);
883 fiy1 = _mm_add_ps(fiy1,ty);
884 fiz1 = _mm_add_ps(fiz1,tz);
885
886 fjx3 = _mm_add_ps(fjx3,tx);
887 fjy3 = _mm_add_ps(fjy3,ty);
888 fjz3 = _mm_add_ps(fjz3,tz);
889
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
893
894 /* COULOMB ELECTROSTATICS */
895 velec = _mm_mul_ps(qq21,rinv21);
896 felec = _mm_mul_ps(velec,rinvsq21);
897
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 velec = _mm_andnot_ps(dummy_mask,velec);
900 velecsum = _mm_add_ps(velecsum,velec);
901
902 fscal = felec;
903
904 fscal = _mm_andnot_ps(dummy_mask,fscal);
905
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_ps(fscal,dx21);
908 ty = _mm_mul_ps(fscal,dy21);
909 tz = _mm_mul_ps(fscal,dz21);
910
911 /* Update vectorial force */
912 fix2 = _mm_add_ps(fix2,tx);
913 fiy2 = _mm_add_ps(fiy2,ty);
914 fiz2 = _mm_add_ps(fiz2,tz);
915
916 fjx1 = _mm_add_ps(fjx1,tx);
917 fjy1 = _mm_add_ps(fjy1,ty);
918 fjz1 = _mm_add_ps(fjz1,tz);
919
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
923
924 /* COULOMB ELECTROSTATICS */
925 velec = _mm_mul_ps(qq22,rinv22);
926 felec = _mm_mul_ps(velec,rinvsq22);
927
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm_andnot_ps(dummy_mask,velec);
930 velecsum = _mm_add_ps(velecsum,velec);
931
932 fscal = felec;
933
934 fscal = _mm_andnot_ps(dummy_mask,fscal);
935
936 /* Calculate temporary vectorial force */
937 tx = _mm_mul_ps(fscal,dx22);
938 ty = _mm_mul_ps(fscal,dy22);
939 tz = _mm_mul_ps(fscal,dz22);
940
941 /* Update vectorial force */
942 fix2 = _mm_add_ps(fix2,tx);
943 fiy2 = _mm_add_ps(fiy2,ty);
944 fiz2 = _mm_add_ps(fiz2,tz);
945
946 fjx2 = _mm_add_ps(fjx2,tx);
947 fjy2 = _mm_add_ps(fjy2,ty);
948 fjz2 = _mm_add_ps(fjz2,tz);
949
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
953
954 /* COULOMB ELECTROSTATICS */
955 velec = _mm_mul_ps(qq23,rinv23);
956 felec = _mm_mul_ps(velec,rinvsq23);
957
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 velec = _mm_andnot_ps(dummy_mask,velec);
960 velecsum = _mm_add_ps(velecsum,velec);
961
962 fscal = felec;
963
964 fscal = _mm_andnot_ps(dummy_mask,fscal);
965
966 /* Calculate temporary vectorial force */
967 tx = _mm_mul_ps(fscal,dx23);
968 ty = _mm_mul_ps(fscal,dy23);
969 tz = _mm_mul_ps(fscal,dz23);
970
971 /* Update vectorial force */
972 fix2 = _mm_add_ps(fix2,tx);
973 fiy2 = _mm_add_ps(fiy2,ty);
974 fiz2 = _mm_add_ps(fiz2,tz);
975
976 fjx3 = _mm_add_ps(fjx3,tx);
977 fjy3 = _mm_add_ps(fjy3,ty);
978 fjz3 = _mm_add_ps(fjz3,tz);
979
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
983
984 /* COULOMB ELECTROSTATICS */
985 velec = _mm_mul_ps(qq31,rinv31);
986 felec = _mm_mul_ps(velec,rinvsq31);
987
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _mm_andnot_ps(dummy_mask,velec);
990 velecsum = _mm_add_ps(velecsum,velec);
991
992 fscal = felec;
993
994 fscal = _mm_andnot_ps(dummy_mask,fscal);
995
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_ps(fscal,dx31);
998 ty = _mm_mul_ps(fscal,dy31);
999 tz = _mm_mul_ps(fscal,dz31);
1000
1001 /* Update vectorial force */
1002 fix3 = _mm_add_ps(fix3,tx);
1003 fiy3 = _mm_add_ps(fiy3,ty);
1004 fiz3 = _mm_add_ps(fiz3,tz);
1005
1006 fjx1 = _mm_add_ps(fjx1,tx);
1007 fjy1 = _mm_add_ps(fjy1,ty);
1008 fjz1 = _mm_add_ps(fjz1,tz);
1009
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1013
1014 /* COULOMB ELECTROSTATICS */
1015 velec = _mm_mul_ps(qq32,rinv32);
1016 felec = _mm_mul_ps(velec,rinvsq32);
1017
1018 /* Update potential sum for this i atom from the interaction with this j atom. */
1019 velec = _mm_andnot_ps(dummy_mask,velec);
1020 velecsum = _mm_add_ps(velecsum,velec);
1021
1022 fscal = felec;
1023
1024 fscal = _mm_andnot_ps(dummy_mask,fscal);
1025
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_ps(fscal,dx32);
1028 ty = _mm_mul_ps(fscal,dy32);
1029 tz = _mm_mul_ps(fscal,dz32);
1030
1031 /* Update vectorial force */
1032 fix3 = _mm_add_ps(fix3,tx);
1033 fiy3 = _mm_add_ps(fiy3,ty);
1034 fiz3 = _mm_add_ps(fiz3,tz);
1035
1036 fjx2 = _mm_add_ps(fjx2,tx);
1037 fjy2 = _mm_add_ps(fjy2,ty);
1038 fjz2 = _mm_add_ps(fjz2,tz);
1039
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1043
1044 /* COULOMB ELECTROSTATICS */
1045 velec = _mm_mul_ps(qq33,rinv33);
1046 felec = _mm_mul_ps(velec,rinvsq33);
1047
1048 /* Update potential sum for this i atom from the interaction with this j atom. */
1049 velec = _mm_andnot_ps(dummy_mask,velec);
1050 velecsum = _mm_add_ps(velecsum,velec);
1051
1052 fscal = felec;
1053
1054 fscal = _mm_andnot_ps(dummy_mask,fscal);
1055
1056 /* Calculate temporary vectorial force */
1057 tx = _mm_mul_ps(fscal,dx33);
1058 ty = _mm_mul_ps(fscal,dy33);
1059 tz = _mm_mul_ps(fscal,dz33);
1060
1061 /* Update vectorial force */
1062 fix3 = _mm_add_ps(fix3,tx);
1063 fiy3 = _mm_add_ps(fiy3,ty);
1064 fiz3 = _mm_add_ps(fiz3,tz);
1065
1066 fjx3 = _mm_add_ps(fjx3,tx);
1067 fjy3 = _mm_add_ps(fjy3,ty);
1068 fjz3 = _mm_add_ps(fjz3,tz);
1069
1070 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1071 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1072 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1073 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1074
1075 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1076 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1077 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1078
1079 /* Inner loop uses 312 flops */
1080 }
1081
1082 /* End of innermost loop */
1083
1084 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1085 f+i_coord_offset,fshift+i_shift_offset);
1086
1087 ggid = gid[iidx];
1088 /* Update potential energies */
1089 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1090 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1091
1092 /* Increment number of inner iterations */
1093 inneriter += j_index_end - j_index_start;
1094
1095 /* Outer loop uses 26 flops */
1096 }
1097
1098 /* Increment number of outer iterations */
1099 outeriter += nri;
1100
1101 /* Update outer/inner flops */
1102
1103 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*312);
1104 }
1105 /*
1106 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_single
1107 * Electrostatics interaction: Coulomb
1108 * VdW interaction: CubicSplineTable
1109 * Geometry: Water4-Water4
1110 * Calculate force/pot: Force
1111 */
1112 void
1113 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_sse4_1_single
1114 (t_nblist * gmx_restrict nlist,
1115 rvec * gmx_restrict xx,
1116 rvec * gmx_restrict ff,
1117 struct t_forcerec * gmx_restrict fr,
1118 t_mdatoms * gmx_restrict mdatoms,
1119 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1120 t_nrnb * gmx_restrict nrnb)
1121 {
1122 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1123 * just 0 for non-waters.
1124 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1125 * jnr indices corresponding to data put in the four positions in the SIMD register.
1126 */
1127 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1128 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1129 int jnrA,jnrB,jnrC,jnrD;
1130 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1131 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1132 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1133 real rcutoff_scalar;
1134 real *shiftvec,*fshift,*x,*f;
1135 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1136 real scratch[4*DIM];
1137 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1138 int vdwioffset0;
1139 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1140 int vdwioffset1;
1141 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1142 int vdwioffset2;
1143 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1144 int vdwioffset3;
1145 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1146 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1147 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1148 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1149 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1150 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1151 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1152 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1153 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1154 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1155 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1156 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1157 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1158 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1159 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1160 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1161 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1162 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1163 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1164 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1165 real *charge;
1166 int nvdwtype;
1167 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1168 int *vdwtype;
1169 real *vdwparam;
1170 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1171 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1172 __m128i vfitab;
1173 __m128i ifour = _mm_set1_epi32(4);
1174 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1175 real *vftab;
1176 __m128 dummy_mask,cutoff_mask;
1177 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1178 __m128 one = _mm_set1_ps(1.0);
1179 __m128 two = _mm_set1_ps(2.0);
1180 x = xx[0];
1181 f = ff[0];
1182
1183 nri = nlist->nri;
1184 iinr = nlist->iinr;
1185 jindex = nlist->jindex;
1186 jjnr = nlist->jjnr;
1187 shiftidx = nlist->shift;
1188 gid = nlist->gid;
1189 shiftvec = fr->shift_vec[0];
1190 fshift = fr->fshift[0];
1191 facel = _mm_set1_ps(fr->ic->epsfac);
1192 charge = mdatoms->chargeA;
1193 nvdwtype = fr->ntype;
1194 vdwparam = fr->nbfp;
1195 vdwtype = mdatoms->typeA;
1196
1197 vftab = kernel_data->table_vdw->data;
1198 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1199
1200 /* Setup water-specific parameters */
1201 inr = nlist->iinr[0];
1202 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1203 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1204 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1205 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1206
1207 jq1 = _mm_set1_ps(charge[inr+1]);
1208 jq2 = _mm_set1_ps(charge[inr+2]);
1209 jq3 = _mm_set1_ps(charge[inr+3]);
1210 vdwjidx0A = 2*vdwtype[inr+0];
1211 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1212 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1213 qq11 = _mm_mul_ps(iq1,jq1);
1214 qq12 = _mm_mul_ps(iq1,jq2);
1215 qq13 = _mm_mul_ps(iq1,jq3);
1216 qq21 = _mm_mul_ps(iq2,jq1);
1217 qq22 = _mm_mul_ps(iq2,jq2);
1218 qq23 = _mm_mul_ps(iq2,jq3);
1219 qq31 = _mm_mul_ps(iq3,jq1);
1220 qq32 = _mm_mul_ps(iq3,jq2);
1221 qq33 = _mm_mul_ps(iq3,jq3);
1222
1223 /* Avoid stupid compiler warnings */
1224 jnrA = jnrB = jnrC = jnrD = 0;
1225 j_coord_offsetA = 0;
1226 j_coord_offsetB = 0;
1227 j_coord_offsetC = 0;
1228 j_coord_offsetD = 0;
1229
1230 outeriter = 0;
1231 inneriter = 0;
1232
1233 for(iidx=0;iidx<4*DIM;iidx++)
1234 {
1235 scratch[iidx] = 0.0;
1236 }
1237
1238 /* Start outer loop over neighborlists */
1239 for(iidx=0; iidx<nri; iidx++)
1240 {
1241 /* Load shift vector for this list */
1242 i_shift_offset = DIM*shiftidx[iidx];
1243
1244 /* Load limits for loop over neighbors */
1245 j_index_start = jindex[iidx];
1246 j_index_end = jindex[iidx+1];
1247
1248 /* Get outer coordinate index */
1249 inr = iinr[iidx];
1250 i_coord_offset = DIM*inr;
1251
1252 /* Load i particle coords and add shift vector */
1253 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1254 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1255
1256 fix0 = _mm_setzero_ps();
1257 fiy0 = _mm_setzero_ps();
1258 fiz0 = _mm_setzero_ps();
1259 fix1 = _mm_setzero_ps();
1260 fiy1 = _mm_setzero_ps();
1261 fiz1 = _mm_setzero_ps();
1262 fix2 = _mm_setzero_ps();
1263 fiy2 = _mm_setzero_ps();
1264 fiz2 = _mm_setzero_ps();
1265 fix3 = _mm_setzero_ps();
1266 fiy3 = _mm_setzero_ps();
1267 fiz3 = _mm_setzero_ps();
1268
1269 /* Start inner kernel loop */
1270 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1271 {
1272
1273 /* Get j neighbor index, and coordinate index */
1274 jnrA = jjnr[jidx];
1275 jnrB = jjnr[jidx+1];
1276 jnrC = jjnr[jidx+2];
1277 jnrD = jjnr[jidx+3];
1278 j_coord_offsetA = DIM*jnrA;
1279 j_coord_offsetB = DIM*jnrB;
1280 j_coord_offsetC = DIM*jnrC;
1281 j_coord_offsetD = DIM*jnrD;
1282
1283 /* load j atom coordinates */
1284 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1285 x+j_coord_offsetC,x+j_coord_offsetD,
1286 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1287 &jy2,&jz2,&jx3,&jy3,&jz3);
1288
1289 /* Calculate displacement vector */
1290 dx00 = _mm_sub_ps(ix0,jx0);
1291 dy00 = _mm_sub_ps(iy0,jy0);
1292 dz00 = _mm_sub_ps(iz0,jz0);
1293 dx11 = _mm_sub_ps(ix1,jx1);
1294 dy11 = _mm_sub_ps(iy1,jy1);
1295 dz11 = _mm_sub_ps(iz1,jz1);
1296 dx12 = _mm_sub_ps(ix1,jx2);
1297 dy12 = _mm_sub_ps(iy1,jy2);
1298 dz12 = _mm_sub_ps(iz1,jz2);
1299 dx13 = _mm_sub_ps(ix1,jx3);
1300 dy13 = _mm_sub_ps(iy1,jy3);
1301 dz13 = _mm_sub_ps(iz1,jz3);
1302 dx21 = _mm_sub_ps(ix2,jx1);
1303 dy21 = _mm_sub_ps(iy2,jy1);
1304 dz21 = _mm_sub_ps(iz2,jz1);
1305 dx22 = _mm_sub_ps(ix2,jx2);
1306 dy22 = _mm_sub_ps(iy2,jy2);
1307 dz22 = _mm_sub_ps(iz2,jz2);
1308 dx23 = _mm_sub_ps(ix2,jx3);
1309 dy23 = _mm_sub_ps(iy2,jy3);
1310 dz23 = _mm_sub_ps(iz2,jz3);
1311 dx31 = _mm_sub_ps(ix3,jx1);
1312 dy31 = _mm_sub_ps(iy3,jy1);
1313 dz31 = _mm_sub_ps(iz3,jz1);
1314 dx32 = _mm_sub_ps(ix3,jx2);
1315 dy32 = _mm_sub_ps(iy3,jy2);
1316 dz32 = _mm_sub_ps(iz3,jz2);
1317 dx33 = _mm_sub_ps(ix3,jx3);
1318 dy33 = _mm_sub_ps(iy3,jy3);
1319 dz33 = _mm_sub_ps(iz3,jz3);
1320
1321 /* Calculate squared distance and things based on it */
1322 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1323 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1324 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1325 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1326 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1327 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1328 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1329 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1330 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1331 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1332
1333 rinv00 = sse41_invsqrt_f(rsq00);
1334 rinv11 = sse41_invsqrt_f(rsq11);
1335 rinv12 = sse41_invsqrt_f(rsq12);
1336 rinv13 = sse41_invsqrt_f(rsq13);
1337 rinv21 = sse41_invsqrt_f(rsq21);
1338 rinv22 = sse41_invsqrt_f(rsq22);
1339 rinv23 = sse41_invsqrt_f(rsq23);
1340 rinv31 = sse41_invsqrt_f(rsq31);
1341 rinv32 = sse41_invsqrt_f(rsq32);
1342 rinv33 = sse41_invsqrt_f(rsq33);
1343
1344 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1345 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1346 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1347 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1348 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1349 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1350 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1351 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1352 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1353
1354 fjx0 = _mm_setzero_ps();
1355 fjy0 = _mm_setzero_ps();
1356 fjz0 = _mm_setzero_ps();
1357 fjx1 = _mm_setzero_ps();
1358 fjy1 = _mm_setzero_ps();
1359 fjz1 = _mm_setzero_ps();
1360 fjx2 = _mm_setzero_ps();
1361 fjy2 = _mm_setzero_ps();
1362 fjz2 = _mm_setzero_ps();
1363 fjx3 = _mm_setzero_ps();
1364 fjy3 = _mm_setzero_ps();
1365 fjz3 = _mm_setzero_ps();
1366
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1370
1371 r00 = _mm_mul_ps(rsq00,rinv00);
1372
1373 /* Calculate table index by multiplying r with table scale and truncate to integer */
1374 rt = _mm_mul_ps(r00,vftabscale);
1375 vfitab = _mm_cvttps_epi32(rt);
1376 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1377 vfitab = _mm_slli_epi32(vfitab,3);
1378
1379 /* CUBIC SPLINE TABLE DISPERSION */
1380 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1381 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1382 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1383 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1384 _MM_TRANSPOSE4_PS(Y,F,G,H);
1385 Heps = _mm_mul_ps(vfeps,H);
1386 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1387 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1388 fvdw6 = _mm_mul_ps(c6_00,FF);
1389
1390 /* CUBIC SPLINE TABLE REPULSION */
1391 vfitab = _mm_add_epi32(vfitab,ifour);
1392 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1393 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1394 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1395 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1396 _MM_TRANSPOSE4_PS(Y,F,G,H);
1397 Heps = _mm_mul_ps(vfeps,H);
1398 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1399 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1400 fvdw12 = _mm_mul_ps(c12_00,FF);
1401 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1402
1403 fscal = fvdw;
1404
1405 /* Calculate temporary vectorial force */
1406 tx = _mm_mul_ps(fscal,dx00);
1407 ty = _mm_mul_ps(fscal,dy00);
1408 tz = _mm_mul_ps(fscal,dz00);
1409
1410 /* Update vectorial force */
1411 fix0 = _mm_add_ps(fix0,tx);
1412 fiy0 = _mm_add_ps(fiy0,ty);
1413 fiz0 = _mm_add_ps(fiz0,tz);
1414
1415 fjx0 = _mm_add_ps(fjx0,tx);
1416 fjy0 = _mm_add_ps(fjy0,ty);
1417 fjz0 = _mm_add_ps(fjz0,tz);
1418
1419 /**************************
1420 * CALCULATE INTERACTIONS *
1421 **************************/
1422
1423 /* COULOMB ELECTROSTATICS */
1424 velec = _mm_mul_ps(qq11,rinv11);
1425 felec = _mm_mul_ps(velec,rinvsq11);
1426
1427 fscal = felec;
1428
1429 /* Calculate temporary vectorial force */
1430 tx = _mm_mul_ps(fscal,dx11);
1431 ty = _mm_mul_ps(fscal,dy11);
1432 tz = _mm_mul_ps(fscal,dz11);
1433
1434 /* Update vectorial force */
1435 fix1 = _mm_add_ps(fix1,tx);
1436 fiy1 = _mm_add_ps(fiy1,ty);
1437 fiz1 = _mm_add_ps(fiz1,tz);
1438
1439 fjx1 = _mm_add_ps(fjx1,tx);
1440 fjy1 = _mm_add_ps(fjy1,ty);
1441 fjz1 = _mm_add_ps(fjz1,tz);
1442
1443 /**************************
1444 * CALCULATE INTERACTIONS *
1445 **************************/
1446
1447 /* COULOMB ELECTROSTATICS */
1448 velec = _mm_mul_ps(qq12,rinv12);
1449 felec = _mm_mul_ps(velec,rinvsq12);
1450
1451 fscal = felec;
1452
1453 /* Calculate temporary vectorial force */
1454 tx = _mm_mul_ps(fscal,dx12);
1455 ty = _mm_mul_ps(fscal,dy12);
1456 tz = _mm_mul_ps(fscal,dz12);
1457
1458 /* Update vectorial force */
1459 fix1 = _mm_add_ps(fix1,tx);
1460 fiy1 = _mm_add_ps(fiy1,ty);
1461 fiz1 = _mm_add_ps(fiz1,tz);
1462
1463 fjx2 = _mm_add_ps(fjx2,tx);
1464 fjy2 = _mm_add_ps(fjy2,ty);
1465 fjz2 = _mm_add_ps(fjz2,tz);
1466
1467 /**************************
1468 * CALCULATE INTERACTIONS *
1469 **************************/
1470
1471 /* COULOMB ELECTROSTATICS */
1472 velec = _mm_mul_ps(qq13,rinv13);
1473 felec = _mm_mul_ps(velec,rinvsq13);
1474
1475 fscal = felec;
1476
1477 /* Calculate temporary vectorial force */
1478 tx = _mm_mul_ps(fscal,dx13);
1479 ty = _mm_mul_ps(fscal,dy13);
1480 tz = _mm_mul_ps(fscal,dz13);
1481
1482 /* Update vectorial force */
1483 fix1 = _mm_add_ps(fix1,tx);
1484 fiy1 = _mm_add_ps(fiy1,ty);
1485 fiz1 = _mm_add_ps(fiz1,tz);
1486
1487 fjx3 = _mm_add_ps(fjx3,tx);
1488 fjy3 = _mm_add_ps(fjy3,ty);
1489 fjz3 = _mm_add_ps(fjz3,tz);
1490
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1494
1495 /* COULOMB ELECTROSTATICS */
1496 velec = _mm_mul_ps(qq21,rinv21);
1497 felec = _mm_mul_ps(velec,rinvsq21);
1498
1499 fscal = felec;
1500
1501 /* Calculate temporary vectorial force */
1502 tx = _mm_mul_ps(fscal,dx21);
1503 ty = _mm_mul_ps(fscal,dy21);
1504 tz = _mm_mul_ps(fscal,dz21);
1505
1506 /* Update vectorial force */
1507 fix2 = _mm_add_ps(fix2,tx);
1508 fiy2 = _mm_add_ps(fiy2,ty);
1509 fiz2 = _mm_add_ps(fiz2,tz);
1510
1511 fjx1 = _mm_add_ps(fjx1,tx);
1512 fjy1 = _mm_add_ps(fjy1,ty);
1513 fjz1 = _mm_add_ps(fjz1,tz);
1514
1515 /**************************
1516 * CALCULATE INTERACTIONS *
1517 **************************/
1518
1519 /* COULOMB ELECTROSTATICS */
1520 velec = _mm_mul_ps(qq22,rinv22);
1521 felec = _mm_mul_ps(velec,rinvsq22);
1522
1523 fscal = felec;
1524
1525 /* Calculate temporary vectorial force */
1526 tx = _mm_mul_ps(fscal,dx22);
1527 ty = _mm_mul_ps(fscal,dy22);
1528 tz = _mm_mul_ps(fscal,dz22);
1529
1530 /* Update vectorial force */
1531 fix2 = _mm_add_ps(fix2,tx);
1532 fiy2 = _mm_add_ps(fiy2,ty);
1533 fiz2 = _mm_add_ps(fiz2,tz);
1534
1535 fjx2 = _mm_add_ps(fjx2,tx);
1536 fjy2 = _mm_add_ps(fjy2,ty);
1537 fjz2 = _mm_add_ps(fjz2,tz);
1538
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1542
1543 /* COULOMB ELECTROSTATICS */
1544 velec = _mm_mul_ps(qq23,rinv23);
1545 felec = _mm_mul_ps(velec,rinvsq23);
1546
1547 fscal = felec;
1548
1549 /* Calculate temporary vectorial force */
1550 tx = _mm_mul_ps(fscal,dx23);
1551 ty = _mm_mul_ps(fscal,dy23);
1552 tz = _mm_mul_ps(fscal,dz23);
1553
1554 /* Update vectorial force */
1555 fix2 = _mm_add_ps(fix2,tx);
1556 fiy2 = _mm_add_ps(fiy2,ty);
1557 fiz2 = _mm_add_ps(fiz2,tz);
1558
1559 fjx3 = _mm_add_ps(fjx3,tx);
1560 fjy3 = _mm_add_ps(fjy3,ty);
1561 fjz3 = _mm_add_ps(fjz3,tz);
1562
1563 /**************************
1564 * CALCULATE INTERACTIONS *
1565 **************************/
1566
1567 /* COULOMB ELECTROSTATICS */
1568 velec = _mm_mul_ps(qq31,rinv31);
1569 felec = _mm_mul_ps(velec,rinvsq31);
1570
1571 fscal = felec;
1572
1573 /* Calculate temporary vectorial force */
1574 tx = _mm_mul_ps(fscal,dx31);
1575 ty = _mm_mul_ps(fscal,dy31);
1576 tz = _mm_mul_ps(fscal,dz31);
1577
1578 /* Update vectorial force */
1579 fix3 = _mm_add_ps(fix3,tx);
1580 fiy3 = _mm_add_ps(fiy3,ty);
1581 fiz3 = _mm_add_ps(fiz3,tz);
1582
1583 fjx1 = _mm_add_ps(fjx1,tx);
1584 fjy1 = _mm_add_ps(fjy1,ty);
1585 fjz1 = _mm_add_ps(fjz1,tz);
1586
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1590
1591 /* COULOMB ELECTROSTATICS */
1592 velec = _mm_mul_ps(qq32,rinv32);
1593 felec = _mm_mul_ps(velec,rinvsq32);
1594
1595 fscal = felec;
1596
1597 /* Calculate temporary vectorial force */
1598 tx = _mm_mul_ps(fscal,dx32);
1599 ty = _mm_mul_ps(fscal,dy32);
1600 tz = _mm_mul_ps(fscal,dz32);
1601
1602 /* Update vectorial force */
1603 fix3 = _mm_add_ps(fix3,tx);
1604 fiy3 = _mm_add_ps(fiy3,ty);
1605 fiz3 = _mm_add_ps(fiz3,tz);
1606
1607 fjx2 = _mm_add_ps(fjx2,tx);
1608 fjy2 = _mm_add_ps(fjy2,ty);
1609 fjz2 = _mm_add_ps(fjz2,tz);
1610
1611 /**************************
1612 * CALCULATE INTERACTIONS *
1613 **************************/
1614
1615 /* COULOMB ELECTROSTATICS */
1616 velec = _mm_mul_ps(qq33,rinv33);
1617 felec = _mm_mul_ps(velec,rinvsq33);
1618
1619 fscal = felec;
1620
1621 /* Calculate temporary vectorial force */
1622 tx = _mm_mul_ps(fscal,dx33);
1623 ty = _mm_mul_ps(fscal,dy33);
1624 tz = _mm_mul_ps(fscal,dz33);
1625
1626 /* Update vectorial force */
1627 fix3 = _mm_add_ps(fix3,tx);
1628 fiy3 = _mm_add_ps(fiy3,ty);
1629 fiz3 = _mm_add_ps(fiz3,tz);
1630
1631 fjx3 = _mm_add_ps(fjx3,tx);
1632 fjy3 = _mm_add_ps(fjy3,ty);
1633 fjz3 = _mm_add_ps(fjz3,tz);
1634
1635 fjptrA = f+j_coord_offsetA;
1636 fjptrB = f+j_coord_offsetB;
1637 fjptrC = f+j_coord_offsetC;
1638 fjptrD = f+j_coord_offsetD;
1639
1640 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1641 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1642 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1643
1644 /* Inner loop uses 294 flops */
1645 }
1646
1647 if(jidx<j_index_end)
1648 {
1649
1650 /* Get j neighbor index, and coordinate index */
1651 jnrlistA = jjnr[jidx];
1652 jnrlistB = jjnr[jidx+1];
1653 jnrlistC = jjnr[jidx+2];
1654 jnrlistD = jjnr[jidx+3];
1655 /* Sign of each element will be negative for non-real atoms.
1656 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1657 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1658 */
1659 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1660 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1661 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1662 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1663 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1664 j_coord_offsetA = DIM*jnrA;
1665 j_coord_offsetB = DIM*jnrB;
1666 j_coord_offsetC = DIM*jnrC;
1667 j_coord_offsetD = DIM*jnrD;
1668
1669 /* load j atom coordinates */
1670 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1671 x+j_coord_offsetC,x+j_coord_offsetD,
1672 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1673 &jy2,&jz2,&jx3,&jy3,&jz3);
1674
1675 /* Calculate displacement vector */
1676 dx00 = _mm_sub_ps(ix0,jx0);
1677 dy00 = _mm_sub_ps(iy0,jy0);
1678 dz00 = _mm_sub_ps(iz0,jz0);
1679 dx11 = _mm_sub_ps(ix1,jx1);
1680 dy11 = _mm_sub_ps(iy1,jy1);
1681 dz11 = _mm_sub_ps(iz1,jz1);
1682 dx12 = _mm_sub_ps(ix1,jx2);
1683 dy12 = _mm_sub_ps(iy1,jy2);
1684 dz12 = _mm_sub_ps(iz1,jz2);
1685 dx13 = _mm_sub_ps(ix1,jx3);
1686 dy13 = _mm_sub_ps(iy1,jy3);
1687 dz13 = _mm_sub_ps(iz1,jz3);
1688 dx21 = _mm_sub_ps(ix2,jx1);
1689 dy21 = _mm_sub_ps(iy2,jy1);
1690 dz21 = _mm_sub_ps(iz2,jz1);
1691 dx22 = _mm_sub_ps(ix2,jx2);
1692 dy22 = _mm_sub_ps(iy2,jy2);
1693 dz22 = _mm_sub_ps(iz2,jz2);
1694 dx23 = _mm_sub_ps(ix2,jx3);
1695 dy23 = _mm_sub_ps(iy2,jy3);
1696 dz23 = _mm_sub_ps(iz2,jz3);
1697 dx31 = _mm_sub_ps(ix3,jx1);
1698 dy31 = _mm_sub_ps(iy3,jy1);
1699 dz31 = _mm_sub_ps(iz3,jz1);
1700 dx32 = _mm_sub_ps(ix3,jx2);
1701 dy32 = _mm_sub_ps(iy3,jy2);
1702 dz32 = _mm_sub_ps(iz3,jz2);
1703 dx33 = _mm_sub_ps(ix3,jx3);
1704 dy33 = _mm_sub_ps(iy3,jy3);
1705 dz33 = _mm_sub_ps(iz3,jz3);
1706
1707 /* Calculate squared distance and things based on it */
1708 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1709 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1710 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1711 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1712 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1713 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1714 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1715 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1716 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1717 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1718
1719 rinv00 = sse41_invsqrt_f(rsq00);
1720 rinv11 = sse41_invsqrt_f(rsq11);
1721 rinv12 = sse41_invsqrt_f(rsq12);
1722 rinv13 = sse41_invsqrt_f(rsq13);
1723 rinv21 = sse41_invsqrt_f(rsq21);
1724 rinv22 = sse41_invsqrt_f(rsq22);
1725 rinv23 = sse41_invsqrt_f(rsq23);
1726 rinv31 = sse41_invsqrt_f(rsq31);
1727 rinv32 = sse41_invsqrt_f(rsq32);
1728 rinv33 = sse41_invsqrt_f(rsq33);
1729
1730 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1731 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1732 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1733 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1734 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1735 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1736 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1737 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1738 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1739
1740 fjx0 = _mm_setzero_ps();
1741 fjy0 = _mm_setzero_ps();
1742 fjz0 = _mm_setzero_ps();
1743 fjx1 = _mm_setzero_ps();
1744 fjy1 = _mm_setzero_ps();
1745 fjz1 = _mm_setzero_ps();
1746 fjx2 = _mm_setzero_ps();
1747 fjy2 = _mm_setzero_ps();
1748 fjz2 = _mm_setzero_ps();
1749 fjx3 = _mm_setzero_ps();
1750 fjy3 = _mm_setzero_ps();
1751 fjz3 = _mm_setzero_ps();
1752
1753 /**************************
1754 * CALCULATE INTERACTIONS *
1755 **************************/
1756
1757 r00 = _mm_mul_ps(rsq00,rinv00);
1758 r00 = _mm_andnot_ps(dummy_mask,r00);
1759
1760 /* Calculate table index by multiplying r with table scale and truncate to integer */
1761 rt = _mm_mul_ps(r00,vftabscale);
1762 vfitab = _mm_cvttps_epi32(rt);
1763 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1764 vfitab = _mm_slli_epi32(vfitab,3);
1765
1766 /* CUBIC SPLINE TABLE DISPERSION */
1767 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1768 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1769 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1770 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1771 _MM_TRANSPOSE4_PS(Y,F,G,H);
1772 Heps = _mm_mul_ps(vfeps,H);
1773 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1774 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1775 fvdw6 = _mm_mul_ps(c6_00,FF);
1776
1777 /* CUBIC SPLINE TABLE REPULSION */
1778 vfitab = _mm_add_epi32(vfitab,ifour);
1779 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1780 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1781 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1782 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1783 _MM_TRANSPOSE4_PS(Y,F,G,H);
1784 Heps = _mm_mul_ps(vfeps,H);
1785 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1786 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1787 fvdw12 = _mm_mul_ps(c12_00,FF);
1788 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1789
1790 fscal = fvdw;
1791
1792 fscal = _mm_andnot_ps(dummy_mask,fscal);
1793
1794 /* Calculate temporary vectorial force */
1795 tx = _mm_mul_ps(fscal,dx00);
1796 ty = _mm_mul_ps(fscal,dy00);
1797 tz = _mm_mul_ps(fscal,dz00);
1798
1799 /* Update vectorial force */
1800 fix0 = _mm_add_ps(fix0,tx);
1801 fiy0 = _mm_add_ps(fiy0,ty);
1802 fiz0 = _mm_add_ps(fiz0,tz);
1803
1804 fjx0 = _mm_add_ps(fjx0,tx);
1805 fjy0 = _mm_add_ps(fjy0,ty);
1806 fjz0 = _mm_add_ps(fjz0,tz);
1807
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1811
1812 /* COULOMB ELECTROSTATICS */
1813 velec = _mm_mul_ps(qq11,rinv11);
1814 felec = _mm_mul_ps(velec,rinvsq11);
1815
1816 fscal = felec;
1817
1818 fscal = _mm_andnot_ps(dummy_mask,fscal);
1819
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_ps(fscal,dx11);
1822 ty = _mm_mul_ps(fscal,dy11);
1823 tz = _mm_mul_ps(fscal,dz11);
1824
1825 /* Update vectorial force */
1826 fix1 = _mm_add_ps(fix1,tx);
1827 fiy1 = _mm_add_ps(fiy1,ty);
1828 fiz1 = _mm_add_ps(fiz1,tz);
1829
1830 fjx1 = _mm_add_ps(fjx1,tx);
1831 fjy1 = _mm_add_ps(fjy1,ty);
1832 fjz1 = _mm_add_ps(fjz1,tz);
1833
1834 /**************************
1835 * CALCULATE INTERACTIONS *
1836 **************************/
1837
1838 /* COULOMB ELECTROSTATICS */
1839 velec = _mm_mul_ps(qq12,rinv12);
1840 felec = _mm_mul_ps(velec,rinvsq12);
1841
1842 fscal = felec;
1843
1844 fscal = _mm_andnot_ps(dummy_mask,fscal);
1845
1846 /* Calculate temporary vectorial force */
1847 tx = _mm_mul_ps(fscal,dx12);
1848 ty = _mm_mul_ps(fscal,dy12);
1849 tz = _mm_mul_ps(fscal,dz12);
1850
1851 /* Update vectorial force */
1852 fix1 = _mm_add_ps(fix1,tx);
1853 fiy1 = _mm_add_ps(fiy1,ty);
1854 fiz1 = _mm_add_ps(fiz1,tz);
1855
1856 fjx2 = _mm_add_ps(fjx2,tx);
1857 fjy2 = _mm_add_ps(fjy2,ty);
1858 fjz2 = _mm_add_ps(fjz2,tz);
1859
1860 /**************************
1861 * CALCULATE INTERACTIONS *
1862 **************************/
1863
1864 /* COULOMB ELECTROSTATICS */
1865 velec = _mm_mul_ps(qq13,rinv13);
1866 felec = _mm_mul_ps(velec,rinvsq13);
1867
1868 fscal = felec;
1869
1870 fscal = _mm_andnot_ps(dummy_mask,fscal);
1871
1872 /* Calculate temporary vectorial force */
1873 tx = _mm_mul_ps(fscal,dx13);
1874 ty = _mm_mul_ps(fscal,dy13);
1875 tz = _mm_mul_ps(fscal,dz13);
1876
1877 /* Update vectorial force */
1878 fix1 = _mm_add_ps(fix1,tx);
1879 fiy1 = _mm_add_ps(fiy1,ty);
1880 fiz1 = _mm_add_ps(fiz1,tz);
1881
1882 fjx3 = _mm_add_ps(fjx3,tx);
1883 fjy3 = _mm_add_ps(fjy3,ty);
1884 fjz3 = _mm_add_ps(fjz3,tz);
1885
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1889
1890 /* COULOMB ELECTROSTATICS */
1891 velec = _mm_mul_ps(qq21,rinv21);
1892 felec = _mm_mul_ps(velec,rinvsq21);
1893
1894 fscal = felec;
1895
1896 fscal = _mm_andnot_ps(dummy_mask,fscal);
1897
1898 /* Calculate temporary vectorial force */
1899 tx = _mm_mul_ps(fscal,dx21);
1900 ty = _mm_mul_ps(fscal,dy21);
1901 tz = _mm_mul_ps(fscal,dz21);
1902
1903 /* Update vectorial force */
1904 fix2 = _mm_add_ps(fix2,tx);
1905 fiy2 = _mm_add_ps(fiy2,ty);
1906 fiz2 = _mm_add_ps(fiz2,tz);
1907
1908 fjx1 = _mm_add_ps(fjx1,tx);
1909 fjy1 = _mm_add_ps(fjy1,ty);
1910 fjz1 = _mm_add_ps(fjz1,tz);
1911
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1915
1916 /* COULOMB ELECTROSTATICS */
1917 velec = _mm_mul_ps(qq22,rinv22);
1918 felec = _mm_mul_ps(velec,rinvsq22);
1919
1920 fscal = felec;
1921
1922 fscal = _mm_andnot_ps(dummy_mask,fscal);
1923
1924 /* Calculate temporary vectorial force */
1925 tx = _mm_mul_ps(fscal,dx22);
1926 ty = _mm_mul_ps(fscal,dy22);
1927 tz = _mm_mul_ps(fscal,dz22);
1928
1929 /* Update vectorial force */
1930 fix2 = _mm_add_ps(fix2,tx);
1931 fiy2 = _mm_add_ps(fiy2,ty);
1932 fiz2 = _mm_add_ps(fiz2,tz);
1933
1934 fjx2 = _mm_add_ps(fjx2,tx);
1935 fjy2 = _mm_add_ps(fjy2,ty);
1936 fjz2 = _mm_add_ps(fjz2,tz);
1937
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1941
1942 /* COULOMB ELECTROSTATICS */
1943 velec = _mm_mul_ps(qq23,rinv23);
1944 felec = _mm_mul_ps(velec,rinvsq23);
1945
1946 fscal = felec;
1947
1948 fscal = _mm_andnot_ps(dummy_mask,fscal);
1949
1950 /* Calculate temporary vectorial force */
1951 tx = _mm_mul_ps(fscal,dx23);
1952 ty = _mm_mul_ps(fscal,dy23);
1953 tz = _mm_mul_ps(fscal,dz23);
1954
1955 /* Update vectorial force */
1956 fix2 = _mm_add_ps(fix2,tx);
1957 fiy2 = _mm_add_ps(fiy2,ty);
1958 fiz2 = _mm_add_ps(fiz2,tz);
1959
1960 fjx3 = _mm_add_ps(fjx3,tx);
1961 fjy3 = _mm_add_ps(fjy3,ty);
1962 fjz3 = _mm_add_ps(fjz3,tz);
1963
1964 /**************************
1965 * CALCULATE INTERACTIONS *
1966 **************************/
1967
1968 /* COULOMB ELECTROSTATICS */
1969 velec = _mm_mul_ps(qq31,rinv31);
1970 felec = _mm_mul_ps(velec,rinvsq31);
1971
1972 fscal = felec;
1973
1974 fscal = _mm_andnot_ps(dummy_mask,fscal);
1975
1976 /* Calculate temporary vectorial force */
1977 tx = _mm_mul_ps(fscal,dx31);
1978 ty = _mm_mul_ps(fscal,dy31);
1979 tz = _mm_mul_ps(fscal,dz31);
1980
1981 /* Update vectorial force */
1982 fix3 = _mm_add_ps(fix3,tx);
1983 fiy3 = _mm_add_ps(fiy3,ty);
1984 fiz3 = _mm_add_ps(fiz3,tz);
1985
1986 fjx1 = _mm_add_ps(fjx1,tx);
1987 fjy1 = _mm_add_ps(fjy1,ty);
1988 fjz1 = _mm_add_ps(fjz1,tz);
1989
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1993
1994 /* COULOMB ELECTROSTATICS */
1995 velec = _mm_mul_ps(qq32,rinv32);
1996 felec = _mm_mul_ps(velec,rinvsq32);
1997
1998 fscal = felec;
1999
2000 fscal = _mm_andnot_ps(dummy_mask,fscal);
2001
2002 /* Calculate temporary vectorial force */
2003 tx = _mm_mul_ps(fscal,dx32);
2004 ty = _mm_mul_ps(fscal,dy32);
2005 tz = _mm_mul_ps(fscal,dz32);
2006
2007 /* Update vectorial force */
2008 fix3 = _mm_add_ps(fix3,tx);
2009 fiy3 = _mm_add_ps(fiy3,ty);
2010 fiz3 = _mm_add_ps(fiz3,tz);
2011
2012 fjx2 = _mm_add_ps(fjx2,tx);
2013 fjy2 = _mm_add_ps(fjy2,ty);
2014 fjz2 = _mm_add_ps(fjz2,tz);
2015
2016 /**************************
2017 * CALCULATE INTERACTIONS *
2018 **************************/
2019
2020 /* COULOMB ELECTROSTATICS */
2021 velec = _mm_mul_ps(qq33,rinv33);
2022 felec = _mm_mul_ps(velec,rinvsq33);
2023
2024 fscal = felec;
2025
2026 fscal = _mm_andnot_ps(dummy_mask,fscal);
2027
2028 /* Calculate temporary vectorial force */
2029 tx = _mm_mul_ps(fscal,dx33);
2030 ty = _mm_mul_ps(fscal,dy33);
2031 tz = _mm_mul_ps(fscal,dz33);
2032
2033 /* Update vectorial force */
2034 fix3 = _mm_add_ps(fix3,tx);
2035 fiy3 = _mm_add_ps(fiy3,ty);
2036 fiz3 = _mm_add_ps(fiz3,tz);
2037
2038 fjx3 = _mm_add_ps(fjx3,tx);
2039 fjy3 = _mm_add_ps(fjy3,ty);
2040 fjz3 = _mm_add_ps(fjz3,tz);
2041
2042 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2043 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2044 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2045 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2046
2047 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2048 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2049 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2050
2051 /* Inner loop uses 295 flops */
2052 }
2053
2054 /* End of innermost loop */
2055
2056 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2057 f+i_coord_offset,fshift+i_shift_offset);
2058
2059 /* Increment number of inner iterations */
2060 inneriter += j_index_end - j_index_start;
2061
2062 /* Outer loop uses 24 flops */
2063 }
2064
2065 /* Increment number of outer iterations */
2066 outeriter += nri;
2067
2068 /* Update outer/inner flops */
2069
2070 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);
2071 }
The ultimate molecular dynamics simulation package