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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sse2_single / nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse2_single.c
blob4fb7726a5bf38c595aa112b652b24e067723a241
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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22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
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27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_x86_sse2_single.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_single
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
65 {
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real rcutoff_scalar;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
80 real scratch[4*DIM];
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 int vdwioffset0;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwioffset1;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 int vdwioffset2;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwioffset3;
89 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 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_elec->data;
142 vftabscale = _mm_set1_ps(kernel_data->table_elec->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 rinv11 = sse2_invsqrt_f(rsq11);
282 rinv12 = sse2_invsqrt_f(rsq12);
283 rinv13 = sse2_invsqrt_f(rsq13);
284 rinv21 = sse2_invsqrt_f(rsq21);
285 rinv22 = sse2_invsqrt_f(rsq22);
286 rinv23 = sse2_invsqrt_f(rsq23);
287 rinv31 = sse2_invsqrt_f(rsq31);
288 rinv32 = sse2_invsqrt_f(rsq32);
289 rinv33 = sse2_invsqrt_f(rsq33);
290
291 rinvsq00 = sse2_inv_f(rsq00);
292
293 fjx0 = _mm_setzero_ps();
294 fjy0 = _mm_setzero_ps();
295 fjz0 = _mm_setzero_ps();
296 fjx1 = _mm_setzero_ps();
297 fjy1 = _mm_setzero_ps();
298 fjz1 = _mm_setzero_ps();
299 fjx2 = _mm_setzero_ps();
300 fjy2 = _mm_setzero_ps();
301 fjz2 = _mm_setzero_ps();
302 fjx3 = _mm_setzero_ps();
303 fjy3 = _mm_setzero_ps();
304 fjz3 = _mm_setzero_ps();
305
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
309
310 /* LENNARD-JONES DISPERSION/REPULSION */
311
312 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
313 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
314 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
315 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
316 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
317
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
320
321 fscal = fvdw;
322
323 /* Calculate temporary vectorial force */
324 tx = _mm_mul_ps(fscal,dx00);
325 ty = _mm_mul_ps(fscal,dy00);
326 tz = _mm_mul_ps(fscal,dz00);
327
328 /* Update vectorial force */
329 fix0 = _mm_add_ps(fix0,tx);
330 fiy0 = _mm_add_ps(fiy0,ty);
331 fiz0 = _mm_add_ps(fiz0,tz);
332
333 fjx0 = _mm_add_ps(fjx0,tx);
334 fjy0 = _mm_add_ps(fjy0,ty);
335 fjz0 = _mm_add_ps(fjz0,tz);
336
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
340
341 r11 = _mm_mul_ps(rsq11,rinv11);
342
343 /* Calculate table index by multiplying r with table scale and truncate to integer */
344 rt = _mm_mul_ps(r11,vftabscale);
345 vfitab = _mm_cvttps_epi32(rt);
346 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
347 vfitab = _mm_slli_epi32(vfitab,2);
348
349 /* CUBIC SPLINE TABLE ELECTROSTATICS */
350 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
351 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
352 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
353 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
354 _MM_TRANSPOSE4_PS(Y,F,G,H);
355 Heps = _mm_mul_ps(vfeps,H);
356 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
357 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
358 velec = _mm_mul_ps(qq11,VV);
359 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
360 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
361
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm_add_ps(velecsum,velec);
364
365 fscal = felec;
366
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx11);
369 ty = _mm_mul_ps(fscal,dy11);
370 tz = _mm_mul_ps(fscal,dz11);
371
372 /* Update vectorial force */
373 fix1 = _mm_add_ps(fix1,tx);
374 fiy1 = _mm_add_ps(fiy1,ty);
375 fiz1 = _mm_add_ps(fiz1,tz);
376
377 fjx1 = _mm_add_ps(fjx1,tx);
378 fjy1 = _mm_add_ps(fjy1,ty);
379 fjz1 = _mm_add_ps(fjz1,tz);
380
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
384
385 r12 = _mm_mul_ps(rsq12,rinv12);
386
387 /* Calculate table index by multiplying r with table scale and truncate to integer */
388 rt = _mm_mul_ps(r12,vftabscale);
389 vfitab = _mm_cvttps_epi32(rt);
390 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
391 vfitab = _mm_slli_epi32(vfitab,2);
392
393 /* CUBIC SPLINE TABLE ELECTROSTATICS */
394 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
395 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
396 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
397 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
398 _MM_TRANSPOSE4_PS(Y,F,G,H);
399 Heps = _mm_mul_ps(vfeps,H);
400 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
401 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
402 velec = _mm_mul_ps(qq12,VV);
403 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
404 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
405
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_ps(velecsum,velec);
408
409 fscal = felec;
410
411 /* Calculate temporary vectorial force */
412 tx = _mm_mul_ps(fscal,dx12);
413 ty = _mm_mul_ps(fscal,dy12);
414 tz = _mm_mul_ps(fscal,dz12);
415
416 /* Update vectorial force */
417 fix1 = _mm_add_ps(fix1,tx);
418 fiy1 = _mm_add_ps(fiy1,ty);
419 fiz1 = _mm_add_ps(fiz1,tz);
420
421 fjx2 = _mm_add_ps(fjx2,tx);
422 fjy2 = _mm_add_ps(fjy2,ty);
423 fjz2 = _mm_add_ps(fjz2,tz);
424
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
428
429 r13 = _mm_mul_ps(rsq13,rinv13);
430
431 /* Calculate table index by multiplying r with table scale and truncate to integer */
432 rt = _mm_mul_ps(r13,vftabscale);
433 vfitab = _mm_cvttps_epi32(rt);
434 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
435 vfitab = _mm_slli_epi32(vfitab,2);
436
437 /* CUBIC SPLINE TABLE ELECTROSTATICS */
438 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
439 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
440 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
441 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
442 _MM_TRANSPOSE4_PS(Y,F,G,H);
443 Heps = _mm_mul_ps(vfeps,H);
444 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
445 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
446 velec = _mm_mul_ps(qq13,VV);
447 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
448 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
449
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
452
453 fscal = felec;
454
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx13);
457 ty = _mm_mul_ps(fscal,dy13);
458 tz = _mm_mul_ps(fscal,dz13);
459
460 /* Update vectorial force */
461 fix1 = _mm_add_ps(fix1,tx);
462 fiy1 = _mm_add_ps(fiy1,ty);
463 fiz1 = _mm_add_ps(fiz1,tz);
464
465 fjx3 = _mm_add_ps(fjx3,tx);
466 fjy3 = _mm_add_ps(fjy3,ty);
467 fjz3 = _mm_add_ps(fjz3,tz);
468
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
472
473 r21 = _mm_mul_ps(rsq21,rinv21);
474
475 /* Calculate table index by multiplying r with table scale and truncate to integer */
476 rt = _mm_mul_ps(r21,vftabscale);
477 vfitab = _mm_cvttps_epi32(rt);
478 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
479 vfitab = _mm_slli_epi32(vfitab,2);
480
481 /* CUBIC SPLINE TABLE ELECTROSTATICS */
482 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
483 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
484 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
485 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
486 _MM_TRANSPOSE4_PS(Y,F,G,H);
487 Heps = _mm_mul_ps(vfeps,H);
488 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
489 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
490 velec = _mm_mul_ps(qq21,VV);
491 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
492 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
493
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velecsum = _mm_add_ps(velecsum,velec);
496
497 fscal = felec;
498
499 /* Calculate temporary vectorial force */
500 tx = _mm_mul_ps(fscal,dx21);
501 ty = _mm_mul_ps(fscal,dy21);
502 tz = _mm_mul_ps(fscal,dz21);
503
504 /* Update vectorial force */
505 fix2 = _mm_add_ps(fix2,tx);
506 fiy2 = _mm_add_ps(fiy2,ty);
507 fiz2 = _mm_add_ps(fiz2,tz);
508
509 fjx1 = _mm_add_ps(fjx1,tx);
510 fjy1 = _mm_add_ps(fjy1,ty);
511 fjz1 = _mm_add_ps(fjz1,tz);
512
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
516
517 r22 = _mm_mul_ps(rsq22,rinv22);
518
519 /* Calculate table index by multiplying r with table scale and truncate to integer */
520 rt = _mm_mul_ps(r22,vftabscale);
521 vfitab = _mm_cvttps_epi32(rt);
522 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
523 vfitab = _mm_slli_epi32(vfitab,2);
524
525 /* CUBIC SPLINE TABLE ELECTROSTATICS */
526 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
527 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
528 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
529 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
530 _MM_TRANSPOSE4_PS(Y,F,G,H);
531 Heps = _mm_mul_ps(vfeps,H);
532 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
533 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
534 velec = _mm_mul_ps(qq22,VV);
535 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
536 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
537
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velecsum = _mm_add_ps(velecsum,velec);
540
541 fscal = felec;
542
543 /* Calculate temporary vectorial force */
544 tx = _mm_mul_ps(fscal,dx22);
545 ty = _mm_mul_ps(fscal,dy22);
546 tz = _mm_mul_ps(fscal,dz22);
547
548 /* Update vectorial force */
549 fix2 = _mm_add_ps(fix2,tx);
550 fiy2 = _mm_add_ps(fiy2,ty);
551 fiz2 = _mm_add_ps(fiz2,tz);
552
553 fjx2 = _mm_add_ps(fjx2,tx);
554 fjy2 = _mm_add_ps(fjy2,ty);
555 fjz2 = _mm_add_ps(fjz2,tz);
556
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
560
561 r23 = _mm_mul_ps(rsq23,rinv23);
562
563 /* Calculate table index by multiplying r with table scale and truncate to integer */
564 rt = _mm_mul_ps(r23,vftabscale);
565 vfitab = _mm_cvttps_epi32(rt);
566 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
567 vfitab = _mm_slli_epi32(vfitab,2);
568
569 /* CUBIC SPLINE TABLE ELECTROSTATICS */
570 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
571 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
572 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
573 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
574 _MM_TRANSPOSE4_PS(Y,F,G,H);
575 Heps = _mm_mul_ps(vfeps,H);
576 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
577 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
578 velec = _mm_mul_ps(qq23,VV);
579 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
580 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
581
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velecsum = _mm_add_ps(velecsum,velec);
584
585 fscal = felec;
586
587 /* Calculate temporary vectorial force */
588 tx = _mm_mul_ps(fscal,dx23);
589 ty = _mm_mul_ps(fscal,dy23);
590 tz = _mm_mul_ps(fscal,dz23);
591
592 /* Update vectorial force */
593 fix2 = _mm_add_ps(fix2,tx);
594 fiy2 = _mm_add_ps(fiy2,ty);
595 fiz2 = _mm_add_ps(fiz2,tz);
596
597 fjx3 = _mm_add_ps(fjx3,tx);
598 fjy3 = _mm_add_ps(fjy3,ty);
599 fjz3 = _mm_add_ps(fjz3,tz);
600
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
604
605 r31 = _mm_mul_ps(rsq31,rinv31);
606
607 /* Calculate table index by multiplying r with table scale and truncate to integer */
608 rt = _mm_mul_ps(r31,vftabscale);
609 vfitab = _mm_cvttps_epi32(rt);
610 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
611 vfitab = _mm_slli_epi32(vfitab,2);
612
613 /* CUBIC SPLINE TABLE ELECTROSTATICS */
614 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
615 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
616 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
617 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
618 _MM_TRANSPOSE4_PS(Y,F,G,H);
619 Heps = _mm_mul_ps(vfeps,H);
620 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
621 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
622 velec = _mm_mul_ps(qq31,VV);
623 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
624 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
625
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velecsum = _mm_add_ps(velecsum,velec);
628
629 fscal = felec;
630
631 /* Calculate temporary vectorial force */
632 tx = _mm_mul_ps(fscal,dx31);
633 ty = _mm_mul_ps(fscal,dy31);
634 tz = _mm_mul_ps(fscal,dz31);
635
636 /* Update vectorial force */
637 fix3 = _mm_add_ps(fix3,tx);
638 fiy3 = _mm_add_ps(fiy3,ty);
639 fiz3 = _mm_add_ps(fiz3,tz);
640
641 fjx1 = _mm_add_ps(fjx1,tx);
642 fjy1 = _mm_add_ps(fjy1,ty);
643 fjz1 = _mm_add_ps(fjz1,tz);
644
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
648
649 r32 = _mm_mul_ps(rsq32,rinv32);
650
651 /* Calculate table index by multiplying r with table scale and truncate to integer */
652 rt = _mm_mul_ps(r32,vftabscale);
653 vfitab = _mm_cvttps_epi32(rt);
654 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
655 vfitab = _mm_slli_epi32(vfitab,2);
656
657 /* CUBIC SPLINE TABLE ELECTROSTATICS */
658 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
659 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
660 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
661 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
662 _MM_TRANSPOSE4_PS(Y,F,G,H);
663 Heps = _mm_mul_ps(vfeps,H);
664 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
665 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
666 velec = _mm_mul_ps(qq32,VV);
667 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
668 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
669
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velecsum = _mm_add_ps(velecsum,velec);
672
673 fscal = felec;
674
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_ps(fscal,dx32);
677 ty = _mm_mul_ps(fscal,dy32);
678 tz = _mm_mul_ps(fscal,dz32);
679
680 /* Update vectorial force */
681 fix3 = _mm_add_ps(fix3,tx);
682 fiy3 = _mm_add_ps(fiy3,ty);
683 fiz3 = _mm_add_ps(fiz3,tz);
684
685 fjx2 = _mm_add_ps(fjx2,tx);
686 fjy2 = _mm_add_ps(fjy2,ty);
687 fjz2 = _mm_add_ps(fjz2,tz);
688
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
692
693 r33 = _mm_mul_ps(rsq33,rinv33);
694
695 /* Calculate table index by multiplying r with table scale and truncate to integer */
696 rt = _mm_mul_ps(r33,vftabscale);
697 vfitab = _mm_cvttps_epi32(rt);
698 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
699 vfitab = _mm_slli_epi32(vfitab,2);
700
701 /* CUBIC SPLINE TABLE ELECTROSTATICS */
702 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
703 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
704 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
705 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
706 _MM_TRANSPOSE4_PS(Y,F,G,H);
707 Heps = _mm_mul_ps(vfeps,H);
708 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
709 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
710 velec = _mm_mul_ps(qq33,VV);
711 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
712 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
713
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velecsum = _mm_add_ps(velecsum,velec);
716
717 fscal = felec;
718
719 /* Calculate temporary vectorial force */
720 tx = _mm_mul_ps(fscal,dx33);
721 ty = _mm_mul_ps(fscal,dy33);
722 tz = _mm_mul_ps(fscal,dz33);
723
724 /* Update vectorial force */
725 fix3 = _mm_add_ps(fix3,tx);
726 fiy3 = _mm_add_ps(fiy3,ty);
727 fiz3 = _mm_add_ps(fiz3,tz);
728
729 fjx3 = _mm_add_ps(fjx3,tx);
730 fjy3 = _mm_add_ps(fjy3,ty);
731 fjz3 = _mm_add_ps(fjz3,tz);
732
733 fjptrA = f+j_coord_offsetA;
734 fjptrB = f+j_coord_offsetB;
735 fjptrC = f+j_coord_offsetC;
736 fjptrD = f+j_coord_offsetD;
737
738 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
739 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
740 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
741
742 /* Inner loop uses 422 flops */
743 }
744
745 if(jidx<j_index_end)
746 {
747
748 /* Get j neighbor index, and coordinate index */
749 jnrlistA = jjnr[jidx];
750 jnrlistB = jjnr[jidx+1];
751 jnrlistC = jjnr[jidx+2];
752 jnrlistD = jjnr[jidx+3];
753 /* Sign of each element will be negative for non-real atoms.
754 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
755 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
756 */
757 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
758 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
759 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
760 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
761 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
762 j_coord_offsetA = DIM*jnrA;
763 j_coord_offsetB = DIM*jnrB;
764 j_coord_offsetC = DIM*jnrC;
765 j_coord_offsetD = DIM*jnrD;
766
767 /* load j atom coordinates */
768 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
769 x+j_coord_offsetC,x+j_coord_offsetD,
770 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
771 &jy2,&jz2,&jx3,&jy3,&jz3);
772
773 /* Calculate displacement vector */
774 dx00 = _mm_sub_ps(ix0,jx0);
775 dy00 = _mm_sub_ps(iy0,jy0);
776 dz00 = _mm_sub_ps(iz0,jz0);
777 dx11 = _mm_sub_ps(ix1,jx1);
778 dy11 = _mm_sub_ps(iy1,jy1);
779 dz11 = _mm_sub_ps(iz1,jz1);
780 dx12 = _mm_sub_ps(ix1,jx2);
781 dy12 = _mm_sub_ps(iy1,jy2);
782 dz12 = _mm_sub_ps(iz1,jz2);
783 dx13 = _mm_sub_ps(ix1,jx3);
784 dy13 = _mm_sub_ps(iy1,jy3);
785 dz13 = _mm_sub_ps(iz1,jz3);
786 dx21 = _mm_sub_ps(ix2,jx1);
787 dy21 = _mm_sub_ps(iy2,jy1);
788 dz21 = _mm_sub_ps(iz2,jz1);
789 dx22 = _mm_sub_ps(ix2,jx2);
790 dy22 = _mm_sub_ps(iy2,jy2);
791 dz22 = _mm_sub_ps(iz2,jz2);
792 dx23 = _mm_sub_ps(ix2,jx3);
793 dy23 = _mm_sub_ps(iy2,jy3);
794 dz23 = _mm_sub_ps(iz2,jz3);
795 dx31 = _mm_sub_ps(ix3,jx1);
796 dy31 = _mm_sub_ps(iy3,jy1);
797 dz31 = _mm_sub_ps(iz3,jz1);
798 dx32 = _mm_sub_ps(ix3,jx2);
799 dy32 = _mm_sub_ps(iy3,jy2);
800 dz32 = _mm_sub_ps(iz3,jz2);
801 dx33 = _mm_sub_ps(ix3,jx3);
802 dy33 = _mm_sub_ps(iy3,jy3);
803 dz33 = _mm_sub_ps(iz3,jz3);
804
805 /* Calculate squared distance and things based on it */
806 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
807 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
808 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
809 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
810 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
811 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
812 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
813 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
814 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
815 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
816
817 rinv11 = sse2_invsqrt_f(rsq11);
818 rinv12 = sse2_invsqrt_f(rsq12);
819 rinv13 = sse2_invsqrt_f(rsq13);
820 rinv21 = sse2_invsqrt_f(rsq21);
821 rinv22 = sse2_invsqrt_f(rsq22);
822 rinv23 = sse2_invsqrt_f(rsq23);
823 rinv31 = sse2_invsqrt_f(rsq31);
824 rinv32 = sse2_invsqrt_f(rsq32);
825 rinv33 = sse2_invsqrt_f(rsq33);
826
827 rinvsq00 = sse2_inv_f(rsq00);
828
829 fjx0 = _mm_setzero_ps();
830 fjy0 = _mm_setzero_ps();
831 fjz0 = _mm_setzero_ps();
832 fjx1 = _mm_setzero_ps();
833 fjy1 = _mm_setzero_ps();
834 fjz1 = _mm_setzero_ps();
835 fjx2 = _mm_setzero_ps();
836 fjy2 = _mm_setzero_ps();
837 fjz2 = _mm_setzero_ps();
838 fjx3 = _mm_setzero_ps();
839 fjy3 = _mm_setzero_ps();
840 fjz3 = _mm_setzero_ps();
841
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
845
846 /* LENNARD-JONES DISPERSION/REPULSION */
847
848 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
849 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
850 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
851 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
852 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
853
854 /* Update potential sum for this i atom from the interaction with this j atom. */
855 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
856 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
857
858 fscal = fvdw;
859
860 fscal = _mm_andnot_ps(dummy_mask,fscal);
861
862 /* Calculate temporary vectorial force */
863 tx = _mm_mul_ps(fscal,dx00);
864 ty = _mm_mul_ps(fscal,dy00);
865 tz = _mm_mul_ps(fscal,dz00);
866
867 /* Update vectorial force */
868 fix0 = _mm_add_ps(fix0,tx);
869 fiy0 = _mm_add_ps(fiy0,ty);
870 fiz0 = _mm_add_ps(fiz0,tz);
871
872 fjx0 = _mm_add_ps(fjx0,tx);
873 fjy0 = _mm_add_ps(fjy0,ty);
874 fjz0 = _mm_add_ps(fjz0,tz);
875
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
879
880 r11 = _mm_mul_ps(rsq11,rinv11);
881 r11 = _mm_andnot_ps(dummy_mask,r11);
882
883 /* Calculate table index by multiplying r with table scale and truncate to integer */
884 rt = _mm_mul_ps(r11,vftabscale);
885 vfitab = _mm_cvttps_epi32(rt);
886 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
887 vfitab = _mm_slli_epi32(vfitab,2);
888
889 /* CUBIC SPLINE TABLE ELECTROSTATICS */
890 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
891 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
892 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
893 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
894 _MM_TRANSPOSE4_PS(Y,F,G,H);
895 Heps = _mm_mul_ps(vfeps,H);
896 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
897 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
898 velec = _mm_mul_ps(qq11,VV);
899 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
900 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
901
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_andnot_ps(dummy_mask,velec);
904 velecsum = _mm_add_ps(velecsum,velec);
905
906 fscal = felec;
907
908 fscal = _mm_andnot_ps(dummy_mask,fscal);
909
910 /* Calculate temporary vectorial force */
911 tx = _mm_mul_ps(fscal,dx11);
912 ty = _mm_mul_ps(fscal,dy11);
913 tz = _mm_mul_ps(fscal,dz11);
914
915 /* Update vectorial force */
916 fix1 = _mm_add_ps(fix1,tx);
917 fiy1 = _mm_add_ps(fiy1,ty);
918 fiz1 = _mm_add_ps(fiz1,tz);
919
920 fjx1 = _mm_add_ps(fjx1,tx);
921 fjy1 = _mm_add_ps(fjy1,ty);
922 fjz1 = _mm_add_ps(fjz1,tz);
923
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
927
928 r12 = _mm_mul_ps(rsq12,rinv12);
929 r12 = _mm_andnot_ps(dummy_mask,r12);
930
931 /* Calculate table index by multiplying r with table scale and truncate to integer */
932 rt = _mm_mul_ps(r12,vftabscale);
933 vfitab = _mm_cvttps_epi32(rt);
934 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
935 vfitab = _mm_slli_epi32(vfitab,2);
936
937 /* CUBIC SPLINE TABLE ELECTROSTATICS */
938 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
939 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
940 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
941 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
942 _MM_TRANSPOSE4_PS(Y,F,G,H);
943 Heps = _mm_mul_ps(vfeps,H);
944 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
945 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
946 velec = _mm_mul_ps(qq12,VV);
947 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
948 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
949
950 /* Update potential sum for this i atom from the interaction with this j atom. */
951 velec = _mm_andnot_ps(dummy_mask,velec);
952 velecsum = _mm_add_ps(velecsum,velec);
953
954 fscal = felec;
955
956 fscal = _mm_andnot_ps(dummy_mask,fscal);
957
958 /* Calculate temporary vectorial force */
959 tx = _mm_mul_ps(fscal,dx12);
960 ty = _mm_mul_ps(fscal,dy12);
961 tz = _mm_mul_ps(fscal,dz12);
962
963 /* Update vectorial force */
964 fix1 = _mm_add_ps(fix1,tx);
965 fiy1 = _mm_add_ps(fiy1,ty);
966 fiz1 = _mm_add_ps(fiz1,tz);
967
968 fjx2 = _mm_add_ps(fjx2,tx);
969 fjy2 = _mm_add_ps(fjy2,ty);
970 fjz2 = _mm_add_ps(fjz2,tz);
971
972 /**************************
973 * CALCULATE INTERACTIONS *
974 **************************/
975
976 r13 = _mm_mul_ps(rsq13,rinv13);
977 r13 = _mm_andnot_ps(dummy_mask,r13);
978
979 /* Calculate table index by multiplying r with table scale and truncate to integer */
980 rt = _mm_mul_ps(r13,vftabscale);
981 vfitab = _mm_cvttps_epi32(rt);
982 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
983 vfitab = _mm_slli_epi32(vfitab,2);
984
985 /* CUBIC SPLINE TABLE ELECTROSTATICS */
986 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
987 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
988 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
989 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
990 _MM_TRANSPOSE4_PS(Y,F,G,H);
991 Heps = _mm_mul_ps(vfeps,H);
992 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
993 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
994 velec = _mm_mul_ps(qq13,VV);
995 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
996 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
997
998 /* Update potential sum for this i atom from the interaction with this j atom. */
999 velec = _mm_andnot_ps(dummy_mask,velec);
1000 velecsum = _mm_add_ps(velecsum,velec);
1001
1002 fscal = felec;
1003
1004 fscal = _mm_andnot_ps(dummy_mask,fscal);
1005
1006 /* Calculate temporary vectorial force */
1007 tx = _mm_mul_ps(fscal,dx13);
1008 ty = _mm_mul_ps(fscal,dy13);
1009 tz = _mm_mul_ps(fscal,dz13);
1010
1011 /* Update vectorial force */
1012 fix1 = _mm_add_ps(fix1,tx);
1013 fiy1 = _mm_add_ps(fiy1,ty);
1014 fiz1 = _mm_add_ps(fiz1,tz);
1015
1016 fjx3 = _mm_add_ps(fjx3,tx);
1017 fjy3 = _mm_add_ps(fjy3,ty);
1018 fjz3 = _mm_add_ps(fjz3,tz);
1019
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1023
1024 r21 = _mm_mul_ps(rsq21,rinv21);
1025 r21 = _mm_andnot_ps(dummy_mask,r21);
1026
1027 /* Calculate table index by multiplying r with table scale and truncate to integer */
1028 rt = _mm_mul_ps(r21,vftabscale);
1029 vfitab = _mm_cvttps_epi32(rt);
1030 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1031 vfitab = _mm_slli_epi32(vfitab,2);
1032
1033 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1034 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1035 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1036 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1037 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1038 _MM_TRANSPOSE4_PS(Y,F,G,H);
1039 Heps = _mm_mul_ps(vfeps,H);
1040 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1041 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1042 velec = _mm_mul_ps(qq21,VV);
1043 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1044 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1045
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_andnot_ps(dummy_mask,velec);
1048 velecsum = _mm_add_ps(velecsum,velec);
1049
1050 fscal = felec;
1051
1052 fscal = _mm_andnot_ps(dummy_mask,fscal);
1053
1054 /* Calculate temporary vectorial force */
1055 tx = _mm_mul_ps(fscal,dx21);
1056 ty = _mm_mul_ps(fscal,dy21);
1057 tz = _mm_mul_ps(fscal,dz21);
1058
1059 /* Update vectorial force */
1060 fix2 = _mm_add_ps(fix2,tx);
1061 fiy2 = _mm_add_ps(fiy2,ty);
1062 fiz2 = _mm_add_ps(fiz2,tz);
1063
1064 fjx1 = _mm_add_ps(fjx1,tx);
1065 fjy1 = _mm_add_ps(fjy1,ty);
1066 fjz1 = _mm_add_ps(fjz1,tz);
1067
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1071
1072 r22 = _mm_mul_ps(rsq22,rinv22);
1073 r22 = _mm_andnot_ps(dummy_mask,r22);
1074
1075 /* Calculate table index by multiplying r with table scale and truncate to integer */
1076 rt = _mm_mul_ps(r22,vftabscale);
1077 vfitab = _mm_cvttps_epi32(rt);
1078 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1079 vfitab = _mm_slli_epi32(vfitab,2);
1080
1081 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1082 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1083 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1084 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1085 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1086 _MM_TRANSPOSE4_PS(Y,F,G,H);
1087 Heps = _mm_mul_ps(vfeps,H);
1088 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1089 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1090 velec = _mm_mul_ps(qq22,VV);
1091 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1092 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1093
1094 /* Update potential sum for this i atom from the interaction with this j atom. */
1095 velec = _mm_andnot_ps(dummy_mask,velec);
1096 velecsum = _mm_add_ps(velecsum,velec);
1097
1098 fscal = felec;
1099
1100 fscal = _mm_andnot_ps(dummy_mask,fscal);
1101
1102 /* Calculate temporary vectorial force */
1103 tx = _mm_mul_ps(fscal,dx22);
1104 ty = _mm_mul_ps(fscal,dy22);
1105 tz = _mm_mul_ps(fscal,dz22);
1106
1107 /* Update vectorial force */
1108 fix2 = _mm_add_ps(fix2,tx);
1109 fiy2 = _mm_add_ps(fiy2,ty);
1110 fiz2 = _mm_add_ps(fiz2,tz);
1111
1112 fjx2 = _mm_add_ps(fjx2,tx);
1113 fjy2 = _mm_add_ps(fjy2,ty);
1114 fjz2 = _mm_add_ps(fjz2,tz);
1115
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1119
1120 r23 = _mm_mul_ps(rsq23,rinv23);
1121 r23 = _mm_andnot_ps(dummy_mask,r23);
1122
1123 /* Calculate table index by multiplying r with table scale and truncate to integer */
1124 rt = _mm_mul_ps(r23,vftabscale);
1125 vfitab = _mm_cvttps_epi32(rt);
1126 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1127 vfitab = _mm_slli_epi32(vfitab,2);
1128
1129 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1131 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1132 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1133 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1134 _MM_TRANSPOSE4_PS(Y,F,G,H);
1135 Heps = _mm_mul_ps(vfeps,H);
1136 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1137 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1138 velec = _mm_mul_ps(qq23,VV);
1139 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1140 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1141
1142 /* Update potential sum for this i atom from the interaction with this j atom. */
1143 velec = _mm_andnot_ps(dummy_mask,velec);
1144 velecsum = _mm_add_ps(velecsum,velec);
1145
1146 fscal = felec;
1147
1148 fscal = _mm_andnot_ps(dummy_mask,fscal);
1149
1150 /* Calculate temporary vectorial force */
1151 tx = _mm_mul_ps(fscal,dx23);
1152 ty = _mm_mul_ps(fscal,dy23);
1153 tz = _mm_mul_ps(fscal,dz23);
1154
1155 /* Update vectorial force */
1156 fix2 = _mm_add_ps(fix2,tx);
1157 fiy2 = _mm_add_ps(fiy2,ty);
1158 fiz2 = _mm_add_ps(fiz2,tz);
1159
1160 fjx3 = _mm_add_ps(fjx3,tx);
1161 fjy3 = _mm_add_ps(fjy3,ty);
1162 fjz3 = _mm_add_ps(fjz3,tz);
1163
1164 /**************************
1165 * CALCULATE INTERACTIONS *
1166 **************************/
1167
1168 r31 = _mm_mul_ps(rsq31,rinv31);
1169 r31 = _mm_andnot_ps(dummy_mask,r31);
1170
1171 /* Calculate table index by multiplying r with table scale and truncate to integer */
1172 rt = _mm_mul_ps(r31,vftabscale);
1173 vfitab = _mm_cvttps_epi32(rt);
1174 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1175 vfitab = _mm_slli_epi32(vfitab,2);
1176
1177 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1178 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1179 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1180 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1181 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1182 _MM_TRANSPOSE4_PS(Y,F,G,H);
1183 Heps = _mm_mul_ps(vfeps,H);
1184 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1185 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1186 velec = _mm_mul_ps(qq31,VV);
1187 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1188 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1189
1190 /* Update potential sum for this i atom from the interaction with this j atom. */
1191 velec = _mm_andnot_ps(dummy_mask,velec);
1192 velecsum = _mm_add_ps(velecsum,velec);
1193
1194 fscal = felec;
1195
1196 fscal = _mm_andnot_ps(dummy_mask,fscal);
1197
1198 /* Calculate temporary vectorial force */
1199 tx = _mm_mul_ps(fscal,dx31);
1200 ty = _mm_mul_ps(fscal,dy31);
1201 tz = _mm_mul_ps(fscal,dz31);
1202
1203 /* Update vectorial force */
1204 fix3 = _mm_add_ps(fix3,tx);
1205 fiy3 = _mm_add_ps(fiy3,ty);
1206 fiz3 = _mm_add_ps(fiz3,tz);
1207
1208 fjx1 = _mm_add_ps(fjx1,tx);
1209 fjy1 = _mm_add_ps(fjy1,ty);
1210 fjz1 = _mm_add_ps(fjz1,tz);
1211
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1215
1216 r32 = _mm_mul_ps(rsq32,rinv32);
1217 r32 = _mm_andnot_ps(dummy_mask,r32);
1218
1219 /* Calculate table index by multiplying r with table scale and truncate to integer */
1220 rt = _mm_mul_ps(r32,vftabscale);
1221 vfitab = _mm_cvttps_epi32(rt);
1222 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1223 vfitab = _mm_slli_epi32(vfitab,2);
1224
1225 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1226 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1227 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1228 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1229 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1230 _MM_TRANSPOSE4_PS(Y,F,G,H);
1231 Heps = _mm_mul_ps(vfeps,H);
1232 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1233 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1234 velec = _mm_mul_ps(qq32,VV);
1235 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1236 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1237
1238 /* Update potential sum for this i atom from the interaction with this j atom. */
1239 velec = _mm_andnot_ps(dummy_mask,velec);
1240 velecsum = _mm_add_ps(velecsum,velec);
1241
1242 fscal = felec;
1243
1244 fscal = _mm_andnot_ps(dummy_mask,fscal);
1245
1246 /* Calculate temporary vectorial force */
1247 tx = _mm_mul_ps(fscal,dx32);
1248 ty = _mm_mul_ps(fscal,dy32);
1249 tz = _mm_mul_ps(fscal,dz32);
1250
1251 /* Update vectorial force */
1252 fix3 = _mm_add_ps(fix3,tx);
1253 fiy3 = _mm_add_ps(fiy3,ty);
1254 fiz3 = _mm_add_ps(fiz3,tz);
1255
1256 fjx2 = _mm_add_ps(fjx2,tx);
1257 fjy2 = _mm_add_ps(fjy2,ty);
1258 fjz2 = _mm_add_ps(fjz2,tz);
1259
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1263
1264 r33 = _mm_mul_ps(rsq33,rinv33);
1265 r33 = _mm_andnot_ps(dummy_mask,r33);
1266
1267 /* Calculate table index by multiplying r with table scale and truncate to integer */
1268 rt = _mm_mul_ps(r33,vftabscale);
1269 vfitab = _mm_cvttps_epi32(rt);
1270 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1271 vfitab = _mm_slli_epi32(vfitab,2);
1272
1273 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1274 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1275 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1276 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1277 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1278 _MM_TRANSPOSE4_PS(Y,F,G,H);
1279 Heps = _mm_mul_ps(vfeps,H);
1280 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1281 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1282 velec = _mm_mul_ps(qq33,VV);
1283 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1284 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1285
1286 /* Update potential sum for this i atom from the interaction with this j atom. */
1287 velec = _mm_andnot_ps(dummy_mask,velec);
1288 velecsum = _mm_add_ps(velecsum,velec);
1289
1290 fscal = felec;
1291
1292 fscal = _mm_andnot_ps(dummy_mask,fscal);
1293
1294 /* Calculate temporary vectorial force */
1295 tx = _mm_mul_ps(fscal,dx33);
1296 ty = _mm_mul_ps(fscal,dy33);
1297 tz = _mm_mul_ps(fscal,dz33);
1298
1299 /* Update vectorial force */
1300 fix3 = _mm_add_ps(fix3,tx);
1301 fiy3 = _mm_add_ps(fiy3,ty);
1302 fiz3 = _mm_add_ps(fiz3,tz);
1303
1304 fjx3 = _mm_add_ps(fjx3,tx);
1305 fjy3 = _mm_add_ps(fjy3,ty);
1306 fjz3 = _mm_add_ps(fjz3,tz);
1307
1308 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1309 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1310 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1311 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1312
1313 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1314 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1315 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1316
1317 /* Inner loop uses 431 flops */
1318 }
1319
1320 /* End of innermost loop */
1321
1322 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1323 f+i_coord_offset,fshift+i_shift_offset);
1324
1325 ggid = gid[iidx];
1326 /* Update potential energies */
1327 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1328 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1329
1330 /* Increment number of inner iterations */
1331 inneriter += j_index_end - j_index_start;
1332
1333 /* Outer loop uses 26 flops */
1334 }
1335
1336 /* Increment number of outer iterations */
1337 outeriter += nri;
1338
1339 /* Update outer/inner flops */
1340
1341 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*431);
1342 }
1343 /*
1344 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_single
1345 * Electrostatics interaction: CubicSplineTable
1346 * VdW interaction: LennardJones
1347 * Geometry: Water4-Water4
1348 * Calculate force/pot: Force
1349 */
1350 void
1351 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_single
1352 (t_nblist * gmx_restrict nlist,
1353 rvec * gmx_restrict xx,
1354 rvec * gmx_restrict ff,
1355 struct t_forcerec * gmx_restrict fr,
1356 t_mdatoms * gmx_restrict mdatoms,
1357 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1358 t_nrnb * gmx_restrict nrnb)
1359 {
1360 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1361 * just 0 for non-waters.
1362 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1363 * jnr indices corresponding to data put in the four positions in the SIMD register.
1364 */
1365 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1366 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1367 int jnrA,jnrB,jnrC,jnrD;
1368 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1369 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1370 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1371 real rcutoff_scalar;
1372 real *shiftvec,*fshift,*x,*f;
1373 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1374 real scratch[4*DIM];
1375 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1376 int vdwioffset0;
1377 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1378 int vdwioffset1;
1379 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1380 int vdwioffset2;
1381 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1382 int vdwioffset3;
1383 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1384 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1385 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1386 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1387 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1388 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1389 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1390 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1391 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1392 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1393 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1394 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1395 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1396 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1397 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1398 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1399 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1400 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1401 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1402 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1403 real *charge;
1404 int nvdwtype;
1405 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1406 int *vdwtype;
1407 real *vdwparam;
1408 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1409 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1410 __m128i vfitab;
1411 __m128i ifour = _mm_set1_epi32(4);
1412 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1413 real *vftab;
1414 __m128 dummy_mask,cutoff_mask;
1415 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1416 __m128 one = _mm_set1_ps(1.0);
1417 __m128 two = _mm_set1_ps(2.0);
1418 x = xx[0];
1419 f = ff[0];
1420
1421 nri = nlist->nri;
1422 iinr = nlist->iinr;
1423 jindex = nlist->jindex;
1424 jjnr = nlist->jjnr;
1425 shiftidx = nlist->shift;
1426 gid = nlist->gid;
1427 shiftvec = fr->shift_vec[0];
1428 fshift = fr->fshift[0];
1429 facel = _mm_set1_ps(fr->ic->epsfac);
1430 charge = mdatoms->chargeA;
1431 nvdwtype = fr->ntype;
1432 vdwparam = fr->nbfp;
1433 vdwtype = mdatoms->typeA;
1434
1435 vftab = kernel_data->table_elec->data;
1436 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1437
1438 /* Setup water-specific parameters */
1439 inr = nlist->iinr[0];
1440 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1441 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1442 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1443 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1444
1445 jq1 = _mm_set1_ps(charge[inr+1]);
1446 jq2 = _mm_set1_ps(charge[inr+2]);
1447 jq3 = _mm_set1_ps(charge[inr+3]);
1448 vdwjidx0A = 2*vdwtype[inr+0];
1449 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1450 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1451 qq11 = _mm_mul_ps(iq1,jq1);
1452 qq12 = _mm_mul_ps(iq1,jq2);
1453 qq13 = _mm_mul_ps(iq1,jq3);
1454 qq21 = _mm_mul_ps(iq2,jq1);
1455 qq22 = _mm_mul_ps(iq2,jq2);
1456 qq23 = _mm_mul_ps(iq2,jq3);
1457 qq31 = _mm_mul_ps(iq3,jq1);
1458 qq32 = _mm_mul_ps(iq3,jq2);
1459 qq33 = _mm_mul_ps(iq3,jq3);
1460
1461 /* Avoid stupid compiler warnings */
1462 jnrA = jnrB = jnrC = jnrD = 0;
1463 j_coord_offsetA = 0;
1464 j_coord_offsetB = 0;
1465 j_coord_offsetC = 0;
1466 j_coord_offsetD = 0;
1467
1468 outeriter = 0;
1469 inneriter = 0;
1470
1471 for(iidx=0;iidx<4*DIM;iidx++)
1472 {
1473 scratch[iidx] = 0.0;
1474 }
1475
1476 /* Start outer loop over neighborlists */
1477 for(iidx=0; iidx<nri; iidx++)
1478 {
1479 /* Load shift vector for this list */
1480 i_shift_offset = DIM*shiftidx[iidx];
1481
1482 /* Load limits for loop over neighbors */
1483 j_index_start = jindex[iidx];
1484 j_index_end = jindex[iidx+1];
1485
1486 /* Get outer coordinate index */
1487 inr = iinr[iidx];
1488 i_coord_offset = DIM*inr;
1489
1490 /* Load i particle coords and add shift vector */
1491 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1492 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1493
1494 fix0 = _mm_setzero_ps();
1495 fiy0 = _mm_setzero_ps();
1496 fiz0 = _mm_setzero_ps();
1497 fix1 = _mm_setzero_ps();
1498 fiy1 = _mm_setzero_ps();
1499 fiz1 = _mm_setzero_ps();
1500 fix2 = _mm_setzero_ps();
1501 fiy2 = _mm_setzero_ps();
1502 fiz2 = _mm_setzero_ps();
1503 fix3 = _mm_setzero_ps();
1504 fiy3 = _mm_setzero_ps();
1505 fiz3 = _mm_setzero_ps();
1506
1507 /* Start inner kernel loop */
1508 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1509 {
1510
1511 /* Get j neighbor index, and coordinate index */
1512 jnrA = jjnr[jidx];
1513 jnrB = jjnr[jidx+1];
1514 jnrC = jjnr[jidx+2];
1515 jnrD = jjnr[jidx+3];
1516 j_coord_offsetA = DIM*jnrA;
1517 j_coord_offsetB = DIM*jnrB;
1518 j_coord_offsetC = DIM*jnrC;
1519 j_coord_offsetD = DIM*jnrD;
1520
1521 /* load j atom coordinates */
1522 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1523 x+j_coord_offsetC,x+j_coord_offsetD,
1524 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1525 &jy2,&jz2,&jx3,&jy3,&jz3);
1526
1527 /* Calculate displacement vector */
1528 dx00 = _mm_sub_ps(ix0,jx0);
1529 dy00 = _mm_sub_ps(iy0,jy0);
1530 dz00 = _mm_sub_ps(iz0,jz0);
1531 dx11 = _mm_sub_ps(ix1,jx1);
1532 dy11 = _mm_sub_ps(iy1,jy1);
1533 dz11 = _mm_sub_ps(iz1,jz1);
1534 dx12 = _mm_sub_ps(ix1,jx2);
1535 dy12 = _mm_sub_ps(iy1,jy2);
1536 dz12 = _mm_sub_ps(iz1,jz2);
1537 dx13 = _mm_sub_ps(ix1,jx3);
1538 dy13 = _mm_sub_ps(iy1,jy3);
1539 dz13 = _mm_sub_ps(iz1,jz3);
1540 dx21 = _mm_sub_ps(ix2,jx1);
1541 dy21 = _mm_sub_ps(iy2,jy1);
1542 dz21 = _mm_sub_ps(iz2,jz1);
1543 dx22 = _mm_sub_ps(ix2,jx2);
1544 dy22 = _mm_sub_ps(iy2,jy2);
1545 dz22 = _mm_sub_ps(iz2,jz2);
1546 dx23 = _mm_sub_ps(ix2,jx3);
1547 dy23 = _mm_sub_ps(iy2,jy3);
1548 dz23 = _mm_sub_ps(iz2,jz3);
1549 dx31 = _mm_sub_ps(ix3,jx1);
1550 dy31 = _mm_sub_ps(iy3,jy1);
1551 dz31 = _mm_sub_ps(iz3,jz1);
1552 dx32 = _mm_sub_ps(ix3,jx2);
1553 dy32 = _mm_sub_ps(iy3,jy2);
1554 dz32 = _mm_sub_ps(iz3,jz2);
1555 dx33 = _mm_sub_ps(ix3,jx3);
1556 dy33 = _mm_sub_ps(iy3,jy3);
1557 dz33 = _mm_sub_ps(iz3,jz3);
1558
1559 /* Calculate squared distance and things based on it */
1560 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1561 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1562 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1563 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1564 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1565 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1566 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1567 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1568 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1569 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1570
1571 rinv11 = sse2_invsqrt_f(rsq11);
1572 rinv12 = sse2_invsqrt_f(rsq12);
1573 rinv13 = sse2_invsqrt_f(rsq13);
1574 rinv21 = sse2_invsqrt_f(rsq21);
1575 rinv22 = sse2_invsqrt_f(rsq22);
1576 rinv23 = sse2_invsqrt_f(rsq23);
1577 rinv31 = sse2_invsqrt_f(rsq31);
1578 rinv32 = sse2_invsqrt_f(rsq32);
1579 rinv33 = sse2_invsqrt_f(rsq33);
1580
1581 rinvsq00 = sse2_inv_f(rsq00);
1582
1583 fjx0 = _mm_setzero_ps();
1584 fjy0 = _mm_setzero_ps();
1585 fjz0 = _mm_setzero_ps();
1586 fjx1 = _mm_setzero_ps();
1587 fjy1 = _mm_setzero_ps();
1588 fjz1 = _mm_setzero_ps();
1589 fjx2 = _mm_setzero_ps();
1590 fjy2 = _mm_setzero_ps();
1591 fjz2 = _mm_setzero_ps();
1592 fjx3 = _mm_setzero_ps();
1593 fjy3 = _mm_setzero_ps();
1594 fjz3 = _mm_setzero_ps();
1595
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1599
1600 /* LENNARD-JONES DISPERSION/REPULSION */
1601
1602 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1603 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1604
1605 fscal = fvdw;
1606
1607 /* Calculate temporary vectorial force */
1608 tx = _mm_mul_ps(fscal,dx00);
1609 ty = _mm_mul_ps(fscal,dy00);
1610 tz = _mm_mul_ps(fscal,dz00);
1611
1612 /* Update vectorial force */
1613 fix0 = _mm_add_ps(fix0,tx);
1614 fiy0 = _mm_add_ps(fiy0,ty);
1615 fiz0 = _mm_add_ps(fiz0,tz);
1616
1617 fjx0 = _mm_add_ps(fjx0,tx);
1618 fjy0 = _mm_add_ps(fjy0,ty);
1619 fjz0 = _mm_add_ps(fjz0,tz);
1620
1621 /**************************
1622 * CALCULATE INTERACTIONS *
1623 **************************/
1624
1625 r11 = _mm_mul_ps(rsq11,rinv11);
1626
1627 /* Calculate table index by multiplying r with table scale and truncate to integer */
1628 rt = _mm_mul_ps(r11,vftabscale);
1629 vfitab = _mm_cvttps_epi32(rt);
1630 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1631 vfitab = _mm_slli_epi32(vfitab,2);
1632
1633 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1634 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1635 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1636 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1637 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1638 _MM_TRANSPOSE4_PS(Y,F,G,H);
1639 Heps = _mm_mul_ps(vfeps,H);
1640 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1641 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1642 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1643
1644 fscal = felec;
1645
1646 /* Calculate temporary vectorial force */
1647 tx = _mm_mul_ps(fscal,dx11);
1648 ty = _mm_mul_ps(fscal,dy11);
1649 tz = _mm_mul_ps(fscal,dz11);
1650
1651 /* Update vectorial force */
1652 fix1 = _mm_add_ps(fix1,tx);
1653 fiy1 = _mm_add_ps(fiy1,ty);
1654 fiz1 = _mm_add_ps(fiz1,tz);
1655
1656 fjx1 = _mm_add_ps(fjx1,tx);
1657 fjy1 = _mm_add_ps(fjy1,ty);
1658 fjz1 = _mm_add_ps(fjz1,tz);
1659
1660 /**************************
1661 * CALCULATE INTERACTIONS *
1662 **************************/
1663
1664 r12 = _mm_mul_ps(rsq12,rinv12);
1665
1666 /* Calculate table index by multiplying r with table scale and truncate to integer */
1667 rt = _mm_mul_ps(r12,vftabscale);
1668 vfitab = _mm_cvttps_epi32(rt);
1669 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1670 vfitab = _mm_slli_epi32(vfitab,2);
1671
1672 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1673 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1674 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1675 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1676 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1677 _MM_TRANSPOSE4_PS(Y,F,G,H);
1678 Heps = _mm_mul_ps(vfeps,H);
1679 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1680 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1681 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1682
1683 fscal = felec;
1684
1685 /* Calculate temporary vectorial force */
1686 tx = _mm_mul_ps(fscal,dx12);
1687 ty = _mm_mul_ps(fscal,dy12);
1688 tz = _mm_mul_ps(fscal,dz12);
1689
1690 /* Update vectorial force */
1691 fix1 = _mm_add_ps(fix1,tx);
1692 fiy1 = _mm_add_ps(fiy1,ty);
1693 fiz1 = _mm_add_ps(fiz1,tz);
1694
1695 fjx2 = _mm_add_ps(fjx2,tx);
1696 fjy2 = _mm_add_ps(fjy2,ty);
1697 fjz2 = _mm_add_ps(fjz2,tz);
1698
1699 /**************************
1700 * CALCULATE INTERACTIONS *
1701 **************************/
1702
1703 r13 = _mm_mul_ps(rsq13,rinv13);
1704
1705 /* Calculate table index by multiplying r with table scale and truncate to integer */
1706 rt = _mm_mul_ps(r13,vftabscale);
1707 vfitab = _mm_cvttps_epi32(rt);
1708 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1709 vfitab = _mm_slli_epi32(vfitab,2);
1710
1711 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1712 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1713 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1714 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1715 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1716 _MM_TRANSPOSE4_PS(Y,F,G,H);
1717 Heps = _mm_mul_ps(vfeps,H);
1718 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1719 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1720 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1721
1722 fscal = felec;
1723
1724 /* Calculate temporary vectorial force */
1725 tx = _mm_mul_ps(fscal,dx13);
1726 ty = _mm_mul_ps(fscal,dy13);
1727 tz = _mm_mul_ps(fscal,dz13);
1728
1729 /* Update vectorial force */
1730 fix1 = _mm_add_ps(fix1,tx);
1731 fiy1 = _mm_add_ps(fiy1,ty);
1732 fiz1 = _mm_add_ps(fiz1,tz);
1733
1734 fjx3 = _mm_add_ps(fjx3,tx);
1735 fjy3 = _mm_add_ps(fjy3,ty);
1736 fjz3 = _mm_add_ps(fjz3,tz);
1737
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1741
1742 r21 = _mm_mul_ps(rsq21,rinv21);
1743
1744 /* Calculate table index by multiplying r with table scale and truncate to integer */
1745 rt = _mm_mul_ps(r21,vftabscale);
1746 vfitab = _mm_cvttps_epi32(rt);
1747 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1748 vfitab = _mm_slli_epi32(vfitab,2);
1749
1750 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1751 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1752 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1753 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1754 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1755 _MM_TRANSPOSE4_PS(Y,F,G,H);
1756 Heps = _mm_mul_ps(vfeps,H);
1757 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1758 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1759 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1760
1761 fscal = felec;
1762
1763 /* Calculate temporary vectorial force */
1764 tx = _mm_mul_ps(fscal,dx21);
1765 ty = _mm_mul_ps(fscal,dy21);
1766 tz = _mm_mul_ps(fscal,dz21);
1767
1768 /* Update vectorial force */
1769 fix2 = _mm_add_ps(fix2,tx);
1770 fiy2 = _mm_add_ps(fiy2,ty);
1771 fiz2 = _mm_add_ps(fiz2,tz);
1772
1773 fjx1 = _mm_add_ps(fjx1,tx);
1774 fjy1 = _mm_add_ps(fjy1,ty);
1775 fjz1 = _mm_add_ps(fjz1,tz);
1776
1777 /**************************
1778 * CALCULATE INTERACTIONS *
1779 **************************/
1780
1781 r22 = _mm_mul_ps(rsq22,rinv22);
1782
1783 /* Calculate table index by multiplying r with table scale and truncate to integer */
1784 rt = _mm_mul_ps(r22,vftabscale);
1785 vfitab = _mm_cvttps_epi32(rt);
1786 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1787 vfitab = _mm_slli_epi32(vfitab,2);
1788
1789 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1790 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1791 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1792 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1793 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1794 _MM_TRANSPOSE4_PS(Y,F,G,H);
1795 Heps = _mm_mul_ps(vfeps,H);
1796 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1797 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1798 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1799
1800 fscal = felec;
1801
1802 /* Calculate temporary vectorial force */
1803 tx = _mm_mul_ps(fscal,dx22);
1804 ty = _mm_mul_ps(fscal,dy22);
1805 tz = _mm_mul_ps(fscal,dz22);
1806
1807 /* Update vectorial force */
1808 fix2 = _mm_add_ps(fix2,tx);
1809 fiy2 = _mm_add_ps(fiy2,ty);
1810 fiz2 = _mm_add_ps(fiz2,tz);
1811
1812 fjx2 = _mm_add_ps(fjx2,tx);
1813 fjy2 = _mm_add_ps(fjy2,ty);
1814 fjz2 = _mm_add_ps(fjz2,tz);
1815
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1819
1820 r23 = _mm_mul_ps(rsq23,rinv23);
1821
1822 /* Calculate table index by multiplying r with table scale and truncate to integer */
1823 rt = _mm_mul_ps(r23,vftabscale);
1824 vfitab = _mm_cvttps_epi32(rt);
1825 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1826 vfitab = _mm_slli_epi32(vfitab,2);
1827
1828 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1829 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1830 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1831 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1832 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1833 _MM_TRANSPOSE4_PS(Y,F,G,H);
1834 Heps = _mm_mul_ps(vfeps,H);
1835 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1836 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1837 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1838
1839 fscal = felec;
1840
1841 /* Calculate temporary vectorial force */
1842 tx = _mm_mul_ps(fscal,dx23);
1843 ty = _mm_mul_ps(fscal,dy23);
1844 tz = _mm_mul_ps(fscal,dz23);
1845
1846 /* Update vectorial force */
1847 fix2 = _mm_add_ps(fix2,tx);
1848 fiy2 = _mm_add_ps(fiy2,ty);
1849 fiz2 = _mm_add_ps(fiz2,tz);
1850
1851 fjx3 = _mm_add_ps(fjx3,tx);
1852 fjy3 = _mm_add_ps(fjy3,ty);
1853 fjz3 = _mm_add_ps(fjz3,tz);
1854
1855 /**************************
1856 * CALCULATE INTERACTIONS *
1857 **************************/
1858
1859 r31 = _mm_mul_ps(rsq31,rinv31);
1860
1861 /* Calculate table index by multiplying r with table scale and truncate to integer */
1862 rt = _mm_mul_ps(r31,vftabscale);
1863 vfitab = _mm_cvttps_epi32(rt);
1864 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1865 vfitab = _mm_slli_epi32(vfitab,2);
1866
1867 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1868 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1869 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1870 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1871 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1872 _MM_TRANSPOSE4_PS(Y,F,G,H);
1873 Heps = _mm_mul_ps(vfeps,H);
1874 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1875 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1876 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1877
1878 fscal = felec;
1879
1880 /* Calculate temporary vectorial force */
1881 tx = _mm_mul_ps(fscal,dx31);
1882 ty = _mm_mul_ps(fscal,dy31);
1883 tz = _mm_mul_ps(fscal,dz31);
1884
1885 /* Update vectorial force */
1886 fix3 = _mm_add_ps(fix3,tx);
1887 fiy3 = _mm_add_ps(fiy3,ty);
1888 fiz3 = _mm_add_ps(fiz3,tz);
1889
1890 fjx1 = _mm_add_ps(fjx1,tx);
1891 fjy1 = _mm_add_ps(fjy1,ty);
1892 fjz1 = _mm_add_ps(fjz1,tz);
1893
1894 /**************************
1895 * CALCULATE INTERACTIONS *
1896 **************************/
1897
1898 r32 = _mm_mul_ps(rsq32,rinv32);
1899
1900 /* Calculate table index by multiplying r with table scale and truncate to integer */
1901 rt = _mm_mul_ps(r32,vftabscale);
1902 vfitab = _mm_cvttps_epi32(rt);
1903 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1904 vfitab = _mm_slli_epi32(vfitab,2);
1905
1906 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1907 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1908 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1909 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1910 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1911 _MM_TRANSPOSE4_PS(Y,F,G,H);
1912 Heps = _mm_mul_ps(vfeps,H);
1913 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1914 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1915 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1916
1917 fscal = felec;
1918
1919 /* Calculate temporary vectorial force */
1920 tx = _mm_mul_ps(fscal,dx32);
1921 ty = _mm_mul_ps(fscal,dy32);
1922 tz = _mm_mul_ps(fscal,dz32);
1923
1924 /* Update vectorial force */
1925 fix3 = _mm_add_ps(fix3,tx);
1926 fiy3 = _mm_add_ps(fiy3,ty);
1927 fiz3 = _mm_add_ps(fiz3,tz);
1928
1929 fjx2 = _mm_add_ps(fjx2,tx);
1930 fjy2 = _mm_add_ps(fjy2,ty);
1931 fjz2 = _mm_add_ps(fjz2,tz);
1932
1933 /**************************
1934 * CALCULATE INTERACTIONS *
1935 **************************/
1936
1937 r33 = _mm_mul_ps(rsq33,rinv33);
1938
1939 /* Calculate table index by multiplying r with table scale and truncate to integer */
1940 rt = _mm_mul_ps(r33,vftabscale);
1941 vfitab = _mm_cvttps_epi32(rt);
1942 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1943 vfitab = _mm_slli_epi32(vfitab,2);
1944
1945 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1946 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1947 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1948 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1949 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1950 _MM_TRANSPOSE4_PS(Y,F,G,H);
1951 Heps = _mm_mul_ps(vfeps,H);
1952 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1953 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1954 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1955
1956 fscal = felec;
1957
1958 /* Calculate temporary vectorial force */
1959 tx = _mm_mul_ps(fscal,dx33);
1960 ty = _mm_mul_ps(fscal,dy33);
1961 tz = _mm_mul_ps(fscal,dz33);
1962
1963 /* Update vectorial force */
1964 fix3 = _mm_add_ps(fix3,tx);
1965 fiy3 = _mm_add_ps(fiy3,ty);
1966 fiz3 = _mm_add_ps(fiz3,tz);
1967
1968 fjx3 = _mm_add_ps(fjx3,tx);
1969 fjy3 = _mm_add_ps(fjy3,ty);
1970 fjz3 = _mm_add_ps(fjz3,tz);
1971
1972 fjptrA = f+j_coord_offsetA;
1973 fjptrB = f+j_coord_offsetB;
1974 fjptrC = f+j_coord_offsetC;
1975 fjptrD = f+j_coord_offsetD;
1976
1977 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1978 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1979 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1980
1981 /* Inner loop uses 381 flops */
1982 }
1983
1984 if(jidx<j_index_end)
1985 {
1986
1987 /* Get j neighbor index, and coordinate index */
1988 jnrlistA = jjnr[jidx];
1989 jnrlistB = jjnr[jidx+1];
1990 jnrlistC = jjnr[jidx+2];
1991 jnrlistD = jjnr[jidx+3];
1992 /* Sign of each element will be negative for non-real atoms.
1993 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1994 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1995 */
1996 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1997 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1998 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1999 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2000 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2001 j_coord_offsetA = DIM*jnrA;
2002 j_coord_offsetB = DIM*jnrB;
2003 j_coord_offsetC = DIM*jnrC;
2004 j_coord_offsetD = DIM*jnrD;
2005
2006 /* load j atom coordinates */
2007 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2008 x+j_coord_offsetC,x+j_coord_offsetD,
2009 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2010 &jy2,&jz2,&jx3,&jy3,&jz3);
2011
2012 /* Calculate displacement vector */
2013 dx00 = _mm_sub_ps(ix0,jx0);
2014 dy00 = _mm_sub_ps(iy0,jy0);
2015 dz00 = _mm_sub_ps(iz0,jz0);
2016 dx11 = _mm_sub_ps(ix1,jx1);
2017 dy11 = _mm_sub_ps(iy1,jy1);
2018 dz11 = _mm_sub_ps(iz1,jz1);
2019 dx12 = _mm_sub_ps(ix1,jx2);
2020 dy12 = _mm_sub_ps(iy1,jy2);
2021 dz12 = _mm_sub_ps(iz1,jz2);
2022 dx13 = _mm_sub_ps(ix1,jx3);
2023 dy13 = _mm_sub_ps(iy1,jy3);
2024 dz13 = _mm_sub_ps(iz1,jz3);
2025 dx21 = _mm_sub_ps(ix2,jx1);
2026 dy21 = _mm_sub_ps(iy2,jy1);
2027 dz21 = _mm_sub_ps(iz2,jz1);
2028 dx22 = _mm_sub_ps(ix2,jx2);
2029 dy22 = _mm_sub_ps(iy2,jy2);
2030 dz22 = _mm_sub_ps(iz2,jz2);
2031 dx23 = _mm_sub_ps(ix2,jx3);
2032 dy23 = _mm_sub_ps(iy2,jy3);
2033 dz23 = _mm_sub_ps(iz2,jz3);
2034 dx31 = _mm_sub_ps(ix3,jx1);
2035 dy31 = _mm_sub_ps(iy3,jy1);
2036 dz31 = _mm_sub_ps(iz3,jz1);
2037 dx32 = _mm_sub_ps(ix3,jx2);
2038 dy32 = _mm_sub_ps(iy3,jy2);
2039 dz32 = _mm_sub_ps(iz3,jz2);
2040 dx33 = _mm_sub_ps(ix3,jx3);
2041 dy33 = _mm_sub_ps(iy3,jy3);
2042 dz33 = _mm_sub_ps(iz3,jz3);
2043
2044 /* Calculate squared distance and things based on it */
2045 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2046 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2047 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2048 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2049 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2050 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2051 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2052 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2053 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2054 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2055
2056 rinv11 = sse2_invsqrt_f(rsq11);
2057 rinv12 = sse2_invsqrt_f(rsq12);
2058 rinv13 = sse2_invsqrt_f(rsq13);
2059 rinv21 = sse2_invsqrt_f(rsq21);
2060 rinv22 = sse2_invsqrt_f(rsq22);
2061 rinv23 = sse2_invsqrt_f(rsq23);
2062 rinv31 = sse2_invsqrt_f(rsq31);
2063 rinv32 = sse2_invsqrt_f(rsq32);
2064 rinv33 = sse2_invsqrt_f(rsq33);
2065
2066 rinvsq00 = sse2_inv_f(rsq00);
2067
2068 fjx0 = _mm_setzero_ps();
2069 fjy0 = _mm_setzero_ps();
2070 fjz0 = _mm_setzero_ps();
2071 fjx1 = _mm_setzero_ps();
2072 fjy1 = _mm_setzero_ps();
2073 fjz1 = _mm_setzero_ps();
2074 fjx2 = _mm_setzero_ps();
2075 fjy2 = _mm_setzero_ps();
2076 fjz2 = _mm_setzero_ps();
2077 fjx3 = _mm_setzero_ps();
2078 fjy3 = _mm_setzero_ps();
2079 fjz3 = _mm_setzero_ps();
2080
2081 /**************************
2082 * CALCULATE INTERACTIONS *
2083 **************************/
2084
2085 /* LENNARD-JONES DISPERSION/REPULSION */
2086
2087 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2088 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2089
2090 fscal = fvdw;
2091
2092 fscal = _mm_andnot_ps(dummy_mask,fscal);
2093
2094 /* Calculate temporary vectorial force */
2095 tx = _mm_mul_ps(fscal,dx00);
2096 ty = _mm_mul_ps(fscal,dy00);
2097 tz = _mm_mul_ps(fscal,dz00);
2098
2099 /* Update vectorial force */
2100 fix0 = _mm_add_ps(fix0,tx);
2101 fiy0 = _mm_add_ps(fiy0,ty);
2102 fiz0 = _mm_add_ps(fiz0,tz);
2103
2104 fjx0 = _mm_add_ps(fjx0,tx);
2105 fjy0 = _mm_add_ps(fjy0,ty);
2106 fjz0 = _mm_add_ps(fjz0,tz);
2107
2108 /**************************
2109 * CALCULATE INTERACTIONS *
2110 **************************/
2111
2112 r11 = _mm_mul_ps(rsq11,rinv11);
2113 r11 = _mm_andnot_ps(dummy_mask,r11);
2114
2115 /* Calculate table index by multiplying r with table scale and truncate to integer */
2116 rt = _mm_mul_ps(r11,vftabscale);
2117 vfitab = _mm_cvttps_epi32(rt);
2118 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2119 vfitab = _mm_slli_epi32(vfitab,2);
2120
2121 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2122 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2123 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2124 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2125 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2126 _MM_TRANSPOSE4_PS(Y,F,G,H);
2127 Heps = _mm_mul_ps(vfeps,H);
2128 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2129 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2130 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2131
2132 fscal = felec;
2133
2134 fscal = _mm_andnot_ps(dummy_mask,fscal);
2135
2136 /* Calculate temporary vectorial force */
2137 tx = _mm_mul_ps(fscal,dx11);
2138 ty = _mm_mul_ps(fscal,dy11);
2139 tz = _mm_mul_ps(fscal,dz11);
2140
2141 /* Update vectorial force */
2142 fix1 = _mm_add_ps(fix1,tx);
2143 fiy1 = _mm_add_ps(fiy1,ty);
2144 fiz1 = _mm_add_ps(fiz1,tz);
2145
2146 fjx1 = _mm_add_ps(fjx1,tx);
2147 fjy1 = _mm_add_ps(fjy1,ty);
2148 fjz1 = _mm_add_ps(fjz1,tz);
2149
2150 /**************************
2151 * CALCULATE INTERACTIONS *
2152 **************************/
2153
2154 r12 = _mm_mul_ps(rsq12,rinv12);
2155 r12 = _mm_andnot_ps(dummy_mask,r12);
2156
2157 /* Calculate table index by multiplying r with table scale and truncate to integer */
2158 rt = _mm_mul_ps(r12,vftabscale);
2159 vfitab = _mm_cvttps_epi32(rt);
2160 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2161 vfitab = _mm_slli_epi32(vfitab,2);
2162
2163 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2164 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2165 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2166 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2167 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2168 _MM_TRANSPOSE4_PS(Y,F,G,H);
2169 Heps = _mm_mul_ps(vfeps,H);
2170 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2171 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2172 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2173
2174 fscal = felec;
2175
2176 fscal = _mm_andnot_ps(dummy_mask,fscal);
2177
2178 /* Calculate temporary vectorial force */
2179 tx = _mm_mul_ps(fscal,dx12);
2180 ty = _mm_mul_ps(fscal,dy12);
2181 tz = _mm_mul_ps(fscal,dz12);
2182
2183 /* Update vectorial force */
2184 fix1 = _mm_add_ps(fix1,tx);
2185 fiy1 = _mm_add_ps(fiy1,ty);
2186 fiz1 = _mm_add_ps(fiz1,tz);
2187
2188 fjx2 = _mm_add_ps(fjx2,tx);
2189 fjy2 = _mm_add_ps(fjy2,ty);
2190 fjz2 = _mm_add_ps(fjz2,tz);
2191
2192 /**************************
2193 * CALCULATE INTERACTIONS *
2194 **************************/
2195
2196 r13 = _mm_mul_ps(rsq13,rinv13);
2197 r13 = _mm_andnot_ps(dummy_mask,r13);
2198
2199 /* Calculate table index by multiplying r with table scale and truncate to integer */
2200 rt = _mm_mul_ps(r13,vftabscale);
2201 vfitab = _mm_cvttps_epi32(rt);
2202 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2203 vfitab = _mm_slli_epi32(vfitab,2);
2204
2205 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2206 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2207 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2208 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2209 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2210 _MM_TRANSPOSE4_PS(Y,F,G,H);
2211 Heps = _mm_mul_ps(vfeps,H);
2212 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2213 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2214 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2215
2216 fscal = felec;
2217
2218 fscal = _mm_andnot_ps(dummy_mask,fscal);
2219
2220 /* Calculate temporary vectorial force */
2221 tx = _mm_mul_ps(fscal,dx13);
2222 ty = _mm_mul_ps(fscal,dy13);
2223 tz = _mm_mul_ps(fscal,dz13);
2224
2225 /* Update vectorial force */
2226 fix1 = _mm_add_ps(fix1,tx);
2227 fiy1 = _mm_add_ps(fiy1,ty);
2228 fiz1 = _mm_add_ps(fiz1,tz);
2229
2230 fjx3 = _mm_add_ps(fjx3,tx);
2231 fjy3 = _mm_add_ps(fjy3,ty);
2232 fjz3 = _mm_add_ps(fjz3,tz);
2233
2234 /**************************
2235 * CALCULATE INTERACTIONS *
2236 **************************/
2237
2238 r21 = _mm_mul_ps(rsq21,rinv21);
2239 r21 = _mm_andnot_ps(dummy_mask,r21);
2240
2241 /* Calculate table index by multiplying r with table scale and truncate to integer */
2242 rt = _mm_mul_ps(r21,vftabscale);
2243 vfitab = _mm_cvttps_epi32(rt);
2244 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2245 vfitab = _mm_slli_epi32(vfitab,2);
2246
2247 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2248 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2249 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2250 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2251 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2252 _MM_TRANSPOSE4_PS(Y,F,G,H);
2253 Heps = _mm_mul_ps(vfeps,H);
2254 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2255 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2256 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2257
2258 fscal = felec;
2259
2260 fscal = _mm_andnot_ps(dummy_mask,fscal);
2261
2262 /* Calculate temporary vectorial force */
2263 tx = _mm_mul_ps(fscal,dx21);
2264 ty = _mm_mul_ps(fscal,dy21);
2265 tz = _mm_mul_ps(fscal,dz21);
2266
2267 /* Update vectorial force */
2268 fix2 = _mm_add_ps(fix2,tx);
2269 fiy2 = _mm_add_ps(fiy2,ty);
2270 fiz2 = _mm_add_ps(fiz2,tz);
2271
2272 fjx1 = _mm_add_ps(fjx1,tx);
2273 fjy1 = _mm_add_ps(fjy1,ty);
2274 fjz1 = _mm_add_ps(fjz1,tz);
2275
2276 /**************************
2277 * CALCULATE INTERACTIONS *
2278 **************************/
2279
2280 r22 = _mm_mul_ps(rsq22,rinv22);
2281 r22 = _mm_andnot_ps(dummy_mask,r22);
2282
2283 /* Calculate table index by multiplying r with table scale and truncate to integer */
2284 rt = _mm_mul_ps(r22,vftabscale);
2285 vfitab = _mm_cvttps_epi32(rt);
2286 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2287 vfitab = _mm_slli_epi32(vfitab,2);
2288
2289 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2290 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2291 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2292 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2293 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2294 _MM_TRANSPOSE4_PS(Y,F,G,H);
2295 Heps = _mm_mul_ps(vfeps,H);
2296 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2297 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2298 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2299
2300 fscal = felec;
2301
2302 fscal = _mm_andnot_ps(dummy_mask,fscal);
2303
2304 /* Calculate temporary vectorial force */
2305 tx = _mm_mul_ps(fscal,dx22);
2306 ty = _mm_mul_ps(fscal,dy22);
2307 tz = _mm_mul_ps(fscal,dz22);
2308
2309 /* Update vectorial force */
2310 fix2 = _mm_add_ps(fix2,tx);
2311 fiy2 = _mm_add_ps(fiy2,ty);
2312 fiz2 = _mm_add_ps(fiz2,tz);
2313
2314 fjx2 = _mm_add_ps(fjx2,tx);
2315 fjy2 = _mm_add_ps(fjy2,ty);
2316 fjz2 = _mm_add_ps(fjz2,tz);
2317
2318 /**************************
2319 * CALCULATE INTERACTIONS *
2320 **************************/
2321
2322 r23 = _mm_mul_ps(rsq23,rinv23);
2323 r23 = _mm_andnot_ps(dummy_mask,r23);
2324
2325 /* Calculate table index by multiplying r with table scale and truncate to integer */
2326 rt = _mm_mul_ps(r23,vftabscale);
2327 vfitab = _mm_cvttps_epi32(rt);
2328 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2329 vfitab = _mm_slli_epi32(vfitab,2);
2330
2331 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2332 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2333 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2334 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2335 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2336 _MM_TRANSPOSE4_PS(Y,F,G,H);
2337 Heps = _mm_mul_ps(vfeps,H);
2338 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2339 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2340 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2341
2342 fscal = felec;
2343
2344 fscal = _mm_andnot_ps(dummy_mask,fscal);
2345
2346 /* Calculate temporary vectorial force */
2347 tx = _mm_mul_ps(fscal,dx23);
2348 ty = _mm_mul_ps(fscal,dy23);
2349 tz = _mm_mul_ps(fscal,dz23);
2350
2351 /* Update vectorial force */
2352 fix2 = _mm_add_ps(fix2,tx);
2353 fiy2 = _mm_add_ps(fiy2,ty);
2354 fiz2 = _mm_add_ps(fiz2,tz);
2355
2356 fjx3 = _mm_add_ps(fjx3,tx);
2357 fjy3 = _mm_add_ps(fjy3,ty);
2358 fjz3 = _mm_add_ps(fjz3,tz);
2359
2360 /**************************
2361 * CALCULATE INTERACTIONS *
2362 **************************/
2363
2364 r31 = _mm_mul_ps(rsq31,rinv31);
2365 r31 = _mm_andnot_ps(dummy_mask,r31);
2366
2367 /* Calculate table index by multiplying r with table scale and truncate to integer */
2368 rt = _mm_mul_ps(r31,vftabscale);
2369 vfitab = _mm_cvttps_epi32(rt);
2370 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2371 vfitab = _mm_slli_epi32(vfitab,2);
2372
2373 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2374 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2375 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2376 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2377 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2378 _MM_TRANSPOSE4_PS(Y,F,G,H);
2379 Heps = _mm_mul_ps(vfeps,H);
2380 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2381 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2382 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2383
2384 fscal = felec;
2385
2386 fscal = _mm_andnot_ps(dummy_mask,fscal);
2387
2388 /* Calculate temporary vectorial force */
2389 tx = _mm_mul_ps(fscal,dx31);
2390 ty = _mm_mul_ps(fscal,dy31);
2391 tz = _mm_mul_ps(fscal,dz31);
2392
2393 /* Update vectorial force */
2394 fix3 = _mm_add_ps(fix3,tx);
2395 fiy3 = _mm_add_ps(fiy3,ty);
2396 fiz3 = _mm_add_ps(fiz3,tz);
2397
2398 fjx1 = _mm_add_ps(fjx1,tx);
2399 fjy1 = _mm_add_ps(fjy1,ty);
2400 fjz1 = _mm_add_ps(fjz1,tz);
2401
2402 /**************************
2403 * CALCULATE INTERACTIONS *
2404 **************************/
2405
2406 r32 = _mm_mul_ps(rsq32,rinv32);
2407 r32 = _mm_andnot_ps(dummy_mask,r32);
2408
2409 /* Calculate table index by multiplying r with table scale and truncate to integer */
2410 rt = _mm_mul_ps(r32,vftabscale);
2411 vfitab = _mm_cvttps_epi32(rt);
2412 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2413 vfitab = _mm_slli_epi32(vfitab,2);
2414
2415 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2416 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2417 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2418 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2419 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2420 _MM_TRANSPOSE4_PS(Y,F,G,H);
2421 Heps = _mm_mul_ps(vfeps,H);
2422 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2423 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2424 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2425
2426 fscal = felec;
2427
2428 fscal = _mm_andnot_ps(dummy_mask,fscal);
2429
2430 /* Calculate temporary vectorial force */
2431 tx = _mm_mul_ps(fscal,dx32);
2432 ty = _mm_mul_ps(fscal,dy32);
2433 tz = _mm_mul_ps(fscal,dz32);
2434
2435 /* Update vectorial force */
2436 fix3 = _mm_add_ps(fix3,tx);
2437 fiy3 = _mm_add_ps(fiy3,ty);
2438 fiz3 = _mm_add_ps(fiz3,tz);
2439
2440 fjx2 = _mm_add_ps(fjx2,tx);
2441 fjy2 = _mm_add_ps(fjy2,ty);
2442 fjz2 = _mm_add_ps(fjz2,tz);
2443
2444 /**************************
2445 * CALCULATE INTERACTIONS *
2446 **************************/
2447
2448 r33 = _mm_mul_ps(rsq33,rinv33);
2449 r33 = _mm_andnot_ps(dummy_mask,r33);
2450
2451 /* Calculate table index by multiplying r with table scale and truncate to integer */
2452 rt = _mm_mul_ps(r33,vftabscale);
2453 vfitab = _mm_cvttps_epi32(rt);
2454 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2455 vfitab = _mm_slli_epi32(vfitab,2);
2456
2457 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2458 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2459 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2460 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2461 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2462 _MM_TRANSPOSE4_PS(Y,F,G,H);
2463 Heps = _mm_mul_ps(vfeps,H);
2464 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2465 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2466 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2467
2468 fscal = felec;
2469
2470 fscal = _mm_andnot_ps(dummy_mask,fscal);
2471
2472 /* Calculate temporary vectorial force */
2473 tx = _mm_mul_ps(fscal,dx33);
2474 ty = _mm_mul_ps(fscal,dy33);
2475 tz = _mm_mul_ps(fscal,dz33);
2476
2477 /* Update vectorial force */
2478 fix3 = _mm_add_ps(fix3,tx);
2479 fiy3 = _mm_add_ps(fiy3,ty);
2480 fiz3 = _mm_add_ps(fiz3,tz);
2481
2482 fjx3 = _mm_add_ps(fjx3,tx);
2483 fjy3 = _mm_add_ps(fjy3,ty);
2484 fjz3 = _mm_add_ps(fjz3,tz);
2485
2486 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2487 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2488 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2489 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2490
2491 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2492 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2493 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2494
2495 /* Inner loop uses 390 flops */
2496 }
2497
2498 /* End of innermost loop */
2499
2500 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2501 f+i_coord_offset,fshift+i_shift_offset);
2502
2503 /* Increment number of inner iterations */
2504 inneriter += j_index_end - j_index_start;
2505
2506 /* Outer loop uses 24 flops */
2507 }
2508
2509 /* Increment number of outer iterations */
2510 outeriter += nri;
2511
2512 /* Update outer/inner flops */
2513
2514 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*390);
2515 }
The ultimate molecular dynamics simulation package