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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_256_single / nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_256_single.c
blob847c1b0dd7e59332ca198bb1ac5992c4bf49ed38
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
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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 avx_256_single kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
49
50 /*
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
66 {
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 */
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real rcutoff_scalar;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 real scratch[4*DIM];
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 real * vdwioffsetptr3;
96 real * vdwgridioffsetptr3;
97 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
98 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
99 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
100 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
101 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
102 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
103 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
104 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
105 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
106 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
107 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
108 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
109 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
110 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
111 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
112 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
113 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
114 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
115 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
116 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
117 real *charge;
118 int nvdwtype;
119 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
120 int *vdwtype;
121 real *vdwparam;
122 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
123 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
124 __m256 c6grid_00;
125 __m256 c6grid_11;
126 __m256 c6grid_12;
127 __m256 c6grid_13;
128 __m256 c6grid_21;
129 __m256 c6grid_22;
130 __m256 c6grid_23;
131 __m256 c6grid_31;
132 __m256 c6grid_32;
133 __m256 c6grid_33;
134 real *vdwgridparam;
135 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
136 __m256 one_half = _mm256_set1_ps(0.5);
137 __m256 minus_one = _mm256_set1_ps(-1.0);
138 __m256i ewitab;
139 __m128i ewitab_lo,ewitab_hi;
140 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
141 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
142 real *ewtab;
143 __m256 dummy_mask,cutoff_mask;
144 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
145 __m256 one = _mm256_set1_ps(1.0);
146 __m256 two = _mm256_set1_ps(2.0);
147 x = xx[0];
148 f = ff[0];
149
150 nri = nlist->nri;
151 iinr = nlist->iinr;
152 jindex = nlist->jindex;
153 jjnr = nlist->jjnr;
154 shiftidx = nlist->shift;
155 gid = nlist->gid;
156 shiftvec = fr->shift_vec[0];
157 fshift = fr->fshift[0];
158 facel = _mm256_set1_ps(fr->epsfac);
159 charge = mdatoms->chargeA;
160 nvdwtype = fr->ntype;
161 vdwparam = fr->nbfp;
162 vdwtype = mdatoms->typeA;
163 vdwgridparam = fr->ljpme_c6grid;
164 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
165 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
166 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
167
168 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
169 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
170 beta2 = _mm256_mul_ps(beta,beta);
171 beta3 = _mm256_mul_ps(beta,beta2);
172
173 ewtab = fr->ic->tabq_coul_FDV0;
174 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
175 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
176
177 /* Setup water-specific parameters */
178 inr = nlist->iinr[0];
179 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
180 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
181 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
182 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
183 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
184
185 jq1 = _mm256_set1_ps(charge[inr+1]);
186 jq2 = _mm256_set1_ps(charge[inr+2]);
187 jq3 = _mm256_set1_ps(charge[inr+3]);
188 vdwjidx0A = 2*vdwtype[inr+0];
189 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
190 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
191 c6grid_00 = _mm256_set1_ps(vdwgridioffsetptr0[vdwjidx0A]);
192 qq11 = _mm256_mul_ps(iq1,jq1);
193 qq12 = _mm256_mul_ps(iq1,jq2);
194 qq13 = _mm256_mul_ps(iq1,jq3);
195 qq21 = _mm256_mul_ps(iq2,jq1);
196 qq22 = _mm256_mul_ps(iq2,jq2);
197 qq23 = _mm256_mul_ps(iq2,jq3);
198 qq31 = _mm256_mul_ps(iq3,jq1);
199 qq32 = _mm256_mul_ps(iq3,jq2);
200 qq33 = _mm256_mul_ps(iq3,jq3);
201
202 /* Avoid stupid compiler warnings */
203 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
204 j_coord_offsetA = 0;
205 j_coord_offsetB = 0;
206 j_coord_offsetC = 0;
207 j_coord_offsetD = 0;
208 j_coord_offsetE = 0;
209 j_coord_offsetF = 0;
210 j_coord_offsetG = 0;
211 j_coord_offsetH = 0;
212
213 outeriter = 0;
214 inneriter = 0;
215
216 for(iidx=0;iidx<4*DIM;iidx++)
217 {
218 scratch[iidx] = 0.0;
219 }
220
221 /* Start outer loop over neighborlists */
222 for(iidx=0; iidx<nri; iidx++)
223 {
224 /* Load shift vector for this list */
225 i_shift_offset = DIM*shiftidx[iidx];
226
227 /* Load limits for loop over neighbors */
228 j_index_start = jindex[iidx];
229 j_index_end = jindex[iidx+1];
230
231 /* Get outer coordinate index */
232 inr = iinr[iidx];
233 i_coord_offset = DIM*inr;
234
235 /* Load i particle coords and add shift vector */
236 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
237 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
238
239 fix0 = _mm256_setzero_ps();
240 fiy0 = _mm256_setzero_ps();
241 fiz0 = _mm256_setzero_ps();
242 fix1 = _mm256_setzero_ps();
243 fiy1 = _mm256_setzero_ps();
244 fiz1 = _mm256_setzero_ps();
245 fix2 = _mm256_setzero_ps();
246 fiy2 = _mm256_setzero_ps();
247 fiz2 = _mm256_setzero_ps();
248 fix3 = _mm256_setzero_ps();
249 fiy3 = _mm256_setzero_ps();
250 fiz3 = _mm256_setzero_ps();
251
252 /* Reset potential sums */
253 velecsum = _mm256_setzero_ps();
254 vvdwsum = _mm256_setzero_ps();
255
256 /* Start inner kernel loop */
257 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
258 {
259
260 /* Get j neighbor index, and coordinate index */
261 jnrA = jjnr[jidx];
262 jnrB = jjnr[jidx+1];
263 jnrC = jjnr[jidx+2];
264 jnrD = jjnr[jidx+3];
265 jnrE = jjnr[jidx+4];
266 jnrF = jjnr[jidx+5];
267 jnrG = jjnr[jidx+6];
268 jnrH = jjnr[jidx+7];
269 j_coord_offsetA = DIM*jnrA;
270 j_coord_offsetB = DIM*jnrB;
271 j_coord_offsetC = DIM*jnrC;
272 j_coord_offsetD = DIM*jnrD;
273 j_coord_offsetE = DIM*jnrE;
274 j_coord_offsetF = DIM*jnrF;
275 j_coord_offsetG = DIM*jnrG;
276 j_coord_offsetH = DIM*jnrH;
277
278 /* load j atom coordinates */
279 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
281 x+j_coord_offsetE,x+j_coord_offsetF,
282 x+j_coord_offsetG,x+j_coord_offsetH,
283 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
284 &jy2,&jz2,&jx3,&jy3,&jz3);
285
286 /* Calculate displacement vector */
287 dx00 = _mm256_sub_ps(ix0,jx0);
288 dy00 = _mm256_sub_ps(iy0,jy0);
289 dz00 = _mm256_sub_ps(iz0,jz0);
290 dx11 = _mm256_sub_ps(ix1,jx1);
291 dy11 = _mm256_sub_ps(iy1,jy1);
292 dz11 = _mm256_sub_ps(iz1,jz1);
293 dx12 = _mm256_sub_ps(ix1,jx2);
294 dy12 = _mm256_sub_ps(iy1,jy2);
295 dz12 = _mm256_sub_ps(iz1,jz2);
296 dx13 = _mm256_sub_ps(ix1,jx3);
297 dy13 = _mm256_sub_ps(iy1,jy3);
298 dz13 = _mm256_sub_ps(iz1,jz3);
299 dx21 = _mm256_sub_ps(ix2,jx1);
300 dy21 = _mm256_sub_ps(iy2,jy1);
301 dz21 = _mm256_sub_ps(iz2,jz1);
302 dx22 = _mm256_sub_ps(ix2,jx2);
303 dy22 = _mm256_sub_ps(iy2,jy2);
304 dz22 = _mm256_sub_ps(iz2,jz2);
305 dx23 = _mm256_sub_ps(ix2,jx3);
306 dy23 = _mm256_sub_ps(iy2,jy3);
307 dz23 = _mm256_sub_ps(iz2,jz3);
308 dx31 = _mm256_sub_ps(ix3,jx1);
309 dy31 = _mm256_sub_ps(iy3,jy1);
310 dz31 = _mm256_sub_ps(iz3,jz1);
311 dx32 = _mm256_sub_ps(ix3,jx2);
312 dy32 = _mm256_sub_ps(iy3,jy2);
313 dz32 = _mm256_sub_ps(iz3,jz2);
314 dx33 = _mm256_sub_ps(ix3,jx3);
315 dy33 = _mm256_sub_ps(iy3,jy3);
316 dz33 = _mm256_sub_ps(iz3,jz3);
317
318 /* Calculate squared distance and things based on it */
319 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
320 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
321 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
322 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
323 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
324 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
325 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
326 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
327 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
328 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
329
330 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
331 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
332 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
333 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
334 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
335 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
336 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
337 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
338 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
339 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
340
341 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
342 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
343 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
344 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
345 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
346 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
347 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
348 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
349 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
350 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
351
352 fjx0 = _mm256_setzero_ps();
353 fjy0 = _mm256_setzero_ps();
354 fjz0 = _mm256_setzero_ps();
355 fjx1 = _mm256_setzero_ps();
356 fjy1 = _mm256_setzero_ps();
357 fjz1 = _mm256_setzero_ps();
358 fjx2 = _mm256_setzero_ps();
359 fjy2 = _mm256_setzero_ps();
360 fjz2 = _mm256_setzero_ps();
361 fjx3 = _mm256_setzero_ps();
362 fjy3 = _mm256_setzero_ps();
363 fjz3 = _mm256_setzero_ps();
364
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
368
369 r00 = _mm256_mul_ps(rsq00,rinv00);
370
371 /* Analytical LJ-PME */
372 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
373 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
374 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
375 exponent = gmx_simd_exp_r(ewcljrsq);
376 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
377 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
378 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
379 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
380 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
381 vvdw = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
382 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
383 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
384
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
387
388 fscal = fvdw;
389
390 /* Calculate temporary vectorial force */
391 tx = _mm256_mul_ps(fscal,dx00);
392 ty = _mm256_mul_ps(fscal,dy00);
393 tz = _mm256_mul_ps(fscal,dz00);
394
395 /* Update vectorial force */
396 fix0 = _mm256_add_ps(fix0,tx);
397 fiy0 = _mm256_add_ps(fiy0,ty);
398 fiz0 = _mm256_add_ps(fiz0,tz);
399
400 fjx0 = _mm256_add_ps(fjx0,tx);
401 fjy0 = _mm256_add_ps(fjy0,ty);
402 fjz0 = _mm256_add_ps(fjz0,tz);
403
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
407
408 r11 = _mm256_mul_ps(rsq11,rinv11);
409
410 /* EWALD ELECTROSTATICS */
411
412 /* Analytical PME correction */
413 zeta2 = _mm256_mul_ps(beta2,rsq11);
414 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
415 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
416 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
417 felec = _mm256_mul_ps(qq11,felec);
418 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
419 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
420 velec = _mm256_sub_ps(rinv11,pmecorrV);
421 velec = _mm256_mul_ps(qq11,velec);
422
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm256_add_ps(velecsum,velec);
425
426 fscal = felec;
427
428 /* Calculate temporary vectorial force */
429 tx = _mm256_mul_ps(fscal,dx11);
430 ty = _mm256_mul_ps(fscal,dy11);
431 tz = _mm256_mul_ps(fscal,dz11);
432
433 /* Update vectorial force */
434 fix1 = _mm256_add_ps(fix1,tx);
435 fiy1 = _mm256_add_ps(fiy1,ty);
436 fiz1 = _mm256_add_ps(fiz1,tz);
437
438 fjx1 = _mm256_add_ps(fjx1,tx);
439 fjy1 = _mm256_add_ps(fjy1,ty);
440 fjz1 = _mm256_add_ps(fjz1,tz);
441
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
445
446 r12 = _mm256_mul_ps(rsq12,rinv12);
447
448 /* EWALD ELECTROSTATICS */
449
450 /* Analytical PME correction */
451 zeta2 = _mm256_mul_ps(beta2,rsq12);
452 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
453 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
454 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
455 felec = _mm256_mul_ps(qq12,felec);
456 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
457 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
458 velec = _mm256_sub_ps(rinv12,pmecorrV);
459 velec = _mm256_mul_ps(qq12,velec);
460
461 /* Update potential sum for this i atom from the interaction with this j atom. */
462 velecsum = _mm256_add_ps(velecsum,velec);
463
464 fscal = felec;
465
466 /* Calculate temporary vectorial force */
467 tx = _mm256_mul_ps(fscal,dx12);
468 ty = _mm256_mul_ps(fscal,dy12);
469 tz = _mm256_mul_ps(fscal,dz12);
470
471 /* Update vectorial force */
472 fix1 = _mm256_add_ps(fix1,tx);
473 fiy1 = _mm256_add_ps(fiy1,ty);
474 fiz1 = _mm256_add_ps(fiz1,tz);
475
476 fjx2 = _mm256_add_ps(fjx2,tx);
477 fjy2 = _mm256_add_ps(fjy2,ty);
478 fjz2 = _mm256_add_ps(fjz2,tz);
479
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
483
484 r13 = _mm256_mul_ps(rsq13,rinv13);
485
486 /* EWALD ELECTROSTATICS */
487
488 /* Analytical PME correction */
489 zeta2 = _mm256_mul_ps(beta2,rsq13);
490 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
491 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
492 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
493 felec = _mm256_mul_ps(qq13,felec);
494 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
495 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
496 velec = _mm256_sub_ps(rinv13,pmecorrV);
497 velec = _mm256_mul_ps(qq13,velec);
498
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm256_add_ps(velecsum,velec);
501
502 fscal = felec;
503
504 /* Calculate temporary vectorial force */
505 tx = _mm256_mul_ps(fscal,dx13);
506 ty = _mm256_mul_ps(fscal,dy13);
507 tz = _mm256_mul_ps(fscal,dz13);
508
509 /* Update vectorial force */
510 fix1 = _mm256_add_ps(fix1,tx);
511 fiy1 = _mm256_add_ps(fiy1,ty);
512 fiz1 = _mm256_add_ps(fiz1,tz);
513
514 fjx3 = _mm256_add_ps(fjx3,tx);
515 fjy3 = _mm256_add_ps(fjy3,ty);
516 fjz3 = _mm256_add_ps(fjz3,tz);
517
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
521
522 r21 = _mm256_mul_ps(rsq21,rinv21);
523
524 /* EWALD ELECTROSTATICS */
525
526 /* Analytical PME correction */
527 zeta2 = _mm256_mul_ps(beta2,rsq21);
528 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
529 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
530 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
531 felec = _mm256_mul_ps(qq21,felec);
532 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
533 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
534 velec = _mm256_sub_ps(rinv21,pmecorrV);
535 velec = _mm256_mul_ps(qq21,velec);
536
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velecsum = _mm256_add_ps(velecsum,velec);
539
540 fscal = felec;
541
542 /* Calculate temporary vectorial force */
543 tx = _mm256_mul_ps(fscal,dx21);
544 ty = _mm256_mul_ps(fscal,dy21);
545 tz = _mm256_mul_ps(fscal,dz21);
546
547 /* Update vectorial force */
548 fix2 = _mm256_add_ps(fix2,tx);
549 fiy2 = _mm256_add_ps(fiy2,ty);
550 fiz2 = _mm256_add_ps(fiz2,tz);
551
552 fjx1 = _mm256_add_ps(fjx1,tx);
553 fjy1 = _mm256_add_ps(fjy1,ty);
554 fjz1 = _mm256_add_ps(fjz1,tz);
555
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
559
560 r22 = _mm256_mul_ps(rsq22,rinv22);
561
562 /* EWALD ELECTROSTATICS */
563
564 /* Analytical PME correction */
565 zeta2 = _mm256_mul_ps(beta2,rsq22);
566 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
567 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
568 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
569 felec = _mm256_mul_ps(qq22,felec);
570 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
571 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
572 velec = _mm256_sub_ps(rinv22,pmecorrV);
573 velec = _mm256_mul_ps(qq22,velec);
574
575 /* Update potential sum for this i atom from the interaction with this j atom. */
576 velecsum = _mm256_add_ps(velecsum,velec);
577
578 fscal = felec;
579
580 /* Calculate temporary vectorial force */
581 tx = _mm256_mul_ps(fscal,dx22);
582 ty = _mm256_mul_ps(fscal,dy22);
583 tz = _mm256_mul_ps(fscal,dz22);
584
585 /* Update vectorial force */
586 fix2 = _mm256_add_ps(fix2,tx);
587 fiy2 = _mm256_add_ps(fiy2,ty);
588 fiz2 = _mm256_add_ps(fiz2,tz);
589
590 fjx2 = _mm256_add_ps(fjx2,tx);
591 fjy2 = _mm256_add_ps(fjy2,ty);
592 fjz2 = _mm256_add_ps(fjz2,tz);
593
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
597
598 r23 = _mm256_mul_ps(rsq23,rinv23);
599
600 /* EWALD ELECTROSTATICS */
601
602 /* Analytical PME correction */
603 zeta2 = _mm256_mul_ps(beta2,rsq23);
604 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
605 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
606 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
607 felec = _mm256_mul_ps(qq23,felec);
608 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
609 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
610 velec = _mm256_sub_ps(rinv23,pmecorrV);
611 velec = _mm256_mul_ps(qq23,velec);
612
613 /* Update potential sum for this i atom from the interaction with this j atom. */
614 velecsum = _mm256_add_ps(velecsum,velec);
615
616 fscal = felec;
617
618 /* Calculate temporary vectorial force */
619 tx = _mm256_mul_ps(fscal,dx23);
620 ty = _mm256_mul_ps(fscal,dy23);
621 tz = _mm256_mul_ps(fscal,dz23);
622
623 /* Update vectorial force */
624 fix2 = _mm256_add_ps(fix2,tx);
625 fiy2 = _mm256_add_ps(fiy2,ty);
626 fiz2 = _mm256_add_ps(fiz2,tz);
627
628 fjx3 = _mm256_add_ps(fjx3,tx);
629 fjy3 = _mm256_add_ps(fjy3,ty);
630 fjz3 = _mm256_add_ps(fjz3,tz);
631
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
635
636 r31 = _mm256_mul_ps(rsq31,rinv31);
637
638 /* EWALD ELECTROSTATICS */
639
640 /* Analytical PME correction */
641 zeta2 = _mm256_mul_ps(beta2,rsq31);
642 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
643 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
644 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
645 felec = _mm256_mul_ps(qq31,felec);
646 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
647 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
648 velec = _mm256_sub_ps(rinv31,pmecorrV);
649 velec = _mm256_mul_ps(qq31,velec);
650
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velecsum = _mm256_add_ps(velecsum,velec);
653
654 fscal = felec;
655
656 /* Calculate temporary vectorial force */
657 tx = _mm256_mul_ps(fscal,dx31);
658 ty = _mm256_mul_ps(fscal,dy31);
659 tz = _mm256_mul_ps(fscal,dz31);
660
661 /* Update vectorial force */
662 fix3 = _mm256_add_ps(fix3,tx);
663 fiy3 = _mm256_add_ps(fiy3,ty);
664 fiz3 = _mm256_add_ps(fiz3,tz);
665
666 fjx1 = _mm256_add_ps(fjx1,tx);
667 fjy1 = _mm256_add_ps(fjy1,ty);
668 fjz1 = _mm256_add_ps(fjz1,tz);
669
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
673
674 r32 = _mm256_mul_ps(rsq32,rinv32);
675
676 /* EWALD ELECTROSTATICS */
677
678 /* Analytical PME correction */
679 zeta2 = _mm256_mul_ps(beta2,rsq32);
680 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
681 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
682 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
683 felec = _mm256_mul_ps(qq32,felec);
684 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
685 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
686 velec = _mm256_sub_ps(rinv32,pmecorrV);
687 velec = _mm256_mul_ps(qq32,velec);
688
689 /* Update potential sum for this i atom from the interaction with this j atom. */
690 velecsum = _mm256_add_ps(velecsum,velec);
691
692 fscal = felec;
693
694 /* Calculate temporary vectorial force */
695 tx = _mm256_mul_ps(fscal,dx32);
696 ty = _mm256_mul_ps(fscal,dy32);
697 tz = _mm256_mul_ps(fscal,dz32);
698
699 /* Update vectorial force */
700 fix3 = _mm256_add_ps(fix3,tx);
701 fiy3 = _mm256_add_ps(fiy3,ty);
702 fiz3 = _mm256_add_ps(fiz3,tz);
703
704 fjx2 = _mm256_add_ps(fjx2,tx);
705 fjy2 = _mm256_add_ps(fjy2,ty);
706 fjz2 = _mm256_add_ps(fjz2,tz);
707
708 /**************************
709 * CALCULATE INTERACTIONS *
710 **************************/
711
712 r33 = _mm256_mul_ps(rsq33,rinv33);
713
714 /* EWALD ELECTROSTATICS */
715
716 /* Analytical PME correction */
717 zeta2 = _mm256_mul_ps(beta2,rsq33);
718 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
719 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
720 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
721 felec = _mm256_mul_ps(qq33,felec);
722 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
723 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
724 velec = _mm256_sub_ps(rinv33,pmecorrV);
725 velec = _mm256_mul_ps(qq33,velec);
726
727 /* Update potential sum for this i atom from the interaction with this j atom. */
728 velecsum = _mm256_add_ps(velecsum,velec);
729
730 fscal = felec;
731
732 /* Calculate temporary vectorial force */
733 tx = _mm256_mul_ps(fscal,dx33);
734 ty = _mm256_mul_ps(fscal,dy33);
735 tz = _mm256_mul_ps(fscal,dz33);
736
737 /* Update vectorial force */
738 fix3 = _mm256_add_ps(fix3,tx);
739 fiy3 = _mm256_add_ps(fiy3,ty);
740 fiz3 = _mm256_add_ps(fiz3,tz);
741
742 fjx3 = _mm256_add_ps(fjx3,tx);
743 fjy3 = _mm256_add_ps(fjy3,ty);
744 fjz3 = _mm256_add_ps(fjz3,tz);
745
746 fjptrA = f+j_coord_offsetA;
747 fjptrB = f+j_coord_offsetB;
748 fjptrC = f+j_coord_offsetC;
749 fjptrD = f+j_coord_offsetD;
750 fjptrE = f+j_coord_offsetE;
751 fjptrF = f+j_coord_offsetF;
752 fjptrG = f+j_coord_offsetG;
753 fjptrH = f+j_coord_offsetH;
754
755 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
756 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
757 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
758
759 /* Inner loop uses 810 flops */
760 }
761
762 if(jidx<j_index_end)
763 {
764
765 /* Get j neighbor index, and coordinate index */
766 jnrlistA = jjnr[jidx];
767 jnrlistB = jjnr[jidx+1];
768 jnrlistC = jjnr[jidx+2];
769 jnrlistD = jjnr[jidx+3];
770 jnrlistE = jjnr[jidx+4];
771 jnrlistF = jjnr[jidx+5];
772 jnrlistG = jjnr[jidx+6];
773 jnrlistH = jjnr[jidx+7];
774 /* Sign of each element will be negative for non-real atoms.
775 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
776 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
777 */
778 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
779 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
780
781 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
782 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
783 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
784 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
785 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
786 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
787 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
788 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
793 j_coord_offsetE = DIM*jnrE;
794 j_coord_offsetF = DIM*jnrF;
795 j_coord_offsetG = DIM*jnrG;
796 j_coord_offsetH = DIM*jnrH;
797
798 /* load j atom coordinates */
799 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
800 x+j_coord_offsetC,x+j_coord_offsetD,
801 x+j_coord_offsetE,x+j_coord_offsetF,
802 x+j_coord_offsetG,x+j_coord_offsetH,
803 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
804 &jy2,&jz2,&jx3,&jy3,&jz3);
805
806 /* Calculate displacement vector */
807 dx00 = _mm256_sub_ps(ix0,jx0);
808 dy00 = _mm256_sub_ps(iy0,jy0);
809 dz00 = _mm256_sub_ps(iz0,jz0);
810 dx11 = _mm256_sub_ps(ix1,jx1);
811 dy11 = _mm256_sub_ps(iy1,jy1);
812 dz11 = _mm256_sub_ps(iz1,jz1);
813 dx12 = _mm256_sub_ps(ix1,jx2);
814 dy12 = _mm256_sub_ps(iy1,jy2);
815 dz12 = _mm256_sub_ps(iz1,jz2);
816 dx13 = _mm256_sub_ps(ix1,jx3);
817 dy13 = _mm256_sub_ps(iy1,jy3);
818 dz13 = _mm256_sub_ps(iz1,jz3);
819 dx21 = _mm256_sub_ps(ix2,jx1);
820 dy21 = _mm256_sub_ps(iy2,jy1);
821 dz21 = _mm256_sub_ps(iz2,jz1);
822 dx22 = _mm256_sub_ps(ix2,jx2);
823 dy22 = _mm256_sub_ps(iy2,jy2);
824 dz22 = _mm256_sub_ps(iz2,jz2);
825 dx23 = _mm256_sub_ps(ix2,jx3);
826 dy23 = _mm256_sub_ps(iy2,jy3);
827 dz23 = _mm256_sub_ps(iz2,jz3);
828 dx31 = _mm256_sub_ps(ix3,jx1);
829 dy31 = _mm256_sub_ps(iy3,jy1);
830 dz31 = _mm256_sub_ps(iz3,jz1);
831 dx32 = _mm256_sub_ps(ix3,jx2);
832 dy32 = _mm256_sub_ps(iy3,jy2);
833 dz32 = _mm256_sub_ps(iz3,jz2);
834 dx33 = _mm256_sub_ps(ix3,jx3);
835 dy33 = _mm256_sub_ps(iy3,jy3);
836 dz33 = _mm256_sub_ps(iz3,jz3);
837
838 /* Calculate squared distance and things based on it */
839 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
840 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
841 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
842 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
843 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
844 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
845 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
846 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
847 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
848 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
849
850 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
851 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
852 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
853 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
854 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
855 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
856 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
857 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
858 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
859 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
860
861 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
862 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
863 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
864 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
865 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
866 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
867 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
868 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
869 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
870 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
871
872 fjx0 = _mm256_setzero_ps();
873 fjy0 = _mm256_setzero_ps();
874 fjz0 = _mm256_setzero_ps();
875 fjx1 = _mm256_setzero_ps();
876 fjy1 = _mm256_setzero_ps();
877 fjz1 = _mm256_setzero_ps();
878 fjx2 = _mm256_setzero_ps();
879 fjy2 = _mm256_setzero_ps();
880 fjz2 = _mm256_setzero_ps();
881 fjx3 = _mm256_setzero_ps();
882 fjy3 = _mm256_setzero_ps();
883 fjz3 = _mm256_setzero_ps();
884
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
888
889 r00 = _mm256_mul_ps(rsq00,rinv00);
890 r00 = _mm256_andnot_ps(dummy_mask,r00);
891
892 /* Analytical LJ-PME */
893 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
894 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
895 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
896 exponent = gmx_simd_exp_r(ewcljrsq);
897 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
898 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
899 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
900 vvdw6 = _mm256_mul_ps(_mm256_sub_ps(c6_00,_mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly))),rinvsix);
901 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
902 vvdw = _mm256_sub_ps(_mm256_mul_ps(vvdw12,one_twelfth),_mm256_mul_ps(vvdw6,one_sixth));
903 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
904 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,_mm256_sub_ps(vvdw6,_mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6)))),rinvsq00);
905
906 /* Update potential sum for this i atom from the interaction with this j atom. */
907 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
908 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
909
910 fscal = fvdw;
911
912 fscal = _mm256_andnot_ps(dummy_mask,fscal);
913
914 /* Calculate temporary vectorial force */
915 tx = _mm256_mul_ps(fscal,dx00);
916 ty = _mm256_mul_ps(fscal,dy00);
917 tz = _mm256_mul_ps(fscal,dz00);
918
919 /* Update vectorial force */
920 fix0 = _mm256_add_ps(fix0,tx);
921 fiy0 = _mm256_add_ps(fiy0,ty);
922 fiz0 = _mm256_add_ps(fiz0,tz);
923
924 fjx0 = _mm256_add_ps(fjx0,tx);
925 fjy0 = _mm256_add_ps(fjy0,ty);
926 fjz0 = _mm256_add_ps(fjz0,tz);
927
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
931
932 r11 = _mm256_mul_ps(rsq11,rinv11);
933 r11 = _mm256_andnot_ps(dummy_mask,r11);
934
935 /* EWALD ELECTROSTATICS */
936
937 /* Analytical PME correction */
938 zeta2 = _mm256_mul_ps(beta2,rsq11);
939 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
940 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
941 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
942 felec = _mm256_mul_ps(qq11,felec);
943 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
944 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
945 velec = _mm256_sub_ps(rinv11,pmecorrV);
946 velec = _mm256_mul_ps(qq11,velec);
947
948 /* Update potential sum for this i atom from the interaction with this j atom. */
949 velec = _mm256_andnot_ps(dummy_mask,velec);
950 velecsum = _mm256_add_ps(velecsum,velec);
951
952 fscal = felec;
953
954 fscal = _mm256_andnot_ps(dummy_mask,fscal);
955
956 /* Calculate temporary vectorial force */
957 tx = _mm256_mul_ps(fscal,dx11);
958 ty = _mm256_mul_ps(fscal,dy11);
959 tz = _mm256_mul_ps(fscal,dz11);
960
961 /* Update vectorial force */
962 fix1 = _mm256_add_ps(fix1,tx);
963 fiy1 = _mm256_add_ps(fiy1,ty);
964 fiz1 = _mm256_add_ps(fiz1,tz);
965
966 fjx1 = _mm256_add_ps(fjx1,tx);
967 fjy1 = _mm256_add_ps(fjy1,ty);
968 fjz1 = _mm256_add_ps(fjz1,tz);
969
970 /**************************
971 * CALCULATE INTERACTIONS *
972 **************************/
973
974 r12 = _mm256_mul_ps(rsq12,rinv12);
975 r12 = _mm256_andnot_ps(dummy_mask,r12);
976
977 /* EWALD ELECTROSTATICS */
978
979 /* Analytical PME correction */
980 zeta2 = _mm256_mul_ps(beta2,rsq12);
981 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
982 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
983 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
984 felec = _mm256_mul_ps(qq12,felec);
985 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
986 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
987 velec = _mm256_sub_ps(rinv12,pmecorrV);
988 velec = _mm256_mul_ps(qq12,velec);
989
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm256_andnot_ps(dummy_mask,velec);
992 velecsum = _mm256_add_ps(velecsum,velec);
993
994 fscal = felec;
995
996 fscal = _mm256_andnot_ps(dummy_mask,fscal);
997
998 /* Calculate temporary vectorial force */
999 tx = _mm256_mul_ps(fscal,dx12);
1000 ty = _mm256_mul_ps(fscal,dy12);
1001 tz = _mm256_mul_ps(fscal,dz12);
1002
1003 /* Update vectorial force */
1004 fix1 = _mm256_add_ps(fix1,tx);
1005 fiy1 = _mm256_add_ps(fiy1,ty);
1006 fiz1 = _mm256_add_ps(fiz1,tz);
1007
1008 fjx2 = _mm256_add_ps(fjx2,tx);
1009 fjy2 = _mm256_add_ps(fjy2,ty);
1010 fjz2 = _mm256_add_ps(fjz2,tz);
1011
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1015
1016 r13 = _mm256_mul_ps(rsq13,rinv13);
1017 r13 = _mm256_andnot_ps(dummy_mask,r13);
1018
1019 /* EWALD ELECTROSTATICS */
1020
1021 /* Analytical PME correction */
1022 zeta2 = _mm256_mul_ps(beta2,rsq13);
1023 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1024 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1025 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1026 felec = _mm256_mul_ps(qq13,felec);
1027 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1028 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1029 velec = _mm256_sub_ps(rinv13,pmecorrV);
1030 velec = _mm256_mul_ps(qq13,velec);
1031
1032 /* Update potential sum for this i atom from the interaction with this j atom. */
1033 velec = _mm256_andnot_ps(dummy_mask,velec);
1034 velecsum = _mm256_add_ps(velecsum,velec);
1035
1036 fscal = felec;
1037
1038 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1039
1040 /* Calculate temporary vectorial force */
1041 tx = _mm256_mul_ps(fscal,dx13);
1042 ty = _mm256_mul_ps(fscal,dy13);
1043 tz = _mm256_mul_ps(fscal,dz13);
1044
1045 /* Update vectorial force */
1046 fix1 = _mm256_add_ps(fix1,tx);
1047 fiy1 = _mm256_add_ps(fiy1,ty);
1048 fiz1 = _mm256_add_ps(fiz1,tz);
1049
1050 fjx3 = _mm256_add_ps(fjx3,tx);
1051 fjy3 = _mm256_add_ps(fjy3,ty);
1052 fjz3 = _mm256_add_ps(fjz3,tz);
1053
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1057
1058 r21 = _mm256_mul_ps(rsq21,rinv21);
1059 r21 = _mm256_andnot_ps(dummy_mask,r21);
1060
1061 /* EWALD ELECTROSTATICS */
1062
1063 /* Analytical PME correction */
1064 zeta2 = _mm256_mul_ps(beta2,rsq21);
1065 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1066 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1067 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1068 felec = _mm256_mul_ps(qq21,felec);
1069 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1070 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1071 velec = _mm256_sub_ps(rinv21,pmecorrV);
1072 velec = _mm256_mul_ps(qq21,velec);
1073
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm256_andnot_ps(dummy_mask,velec);
1076 velecsum = _mm256_add_ps(velecsum,velec);
1077
1078 fscal = felec;
1079
1080 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1081
1082 /* Calculate temporary vectorial force */
1083 tx = _mm256_mul_ps(fscal,dx21);
1084 ty = _mm256_mul_ps(fscal,dy21);
1085 tz = _mm256_mul_ps(fscal,dz21);
1086
1087 /* Update vectorial force */
1088 fix2 = _mm256_add_ps(fix2,tx);
1089 fiy2 = _mm256_add_ps(fiy2,ty);
1090 fiz2 = _mm256_add_ps(fiz2,tz);
1091
1092 fjx1 = _mm256_add_ps(fjx1,tx);
1093 fjy1 = _mm256_add_ps(fjy1,ty);
1094 fjz1 = _mm256_add_ps(fjz1,tz);
1095
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1099
1100 r22 = _mm256_mul_ps(rsq22,rinv22);
1101 r22 = _mm256_andnot_ps(dummy_mask,r22);
1102
1103 /* EWALD ELECTROSTATICS */
1104
1105 /* Analytical PME correction */
1106 zeta2 = _mm256_mul_ps(beta2,rsq22);
1107 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1108 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1109 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1110 felec = _mm256_mul_ps(qq22,felec);
1111 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1112 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1113 velec = _mm256_sub_ps(rinv22,pmecorrV);
1114 velec = _mm256_mul_ps(qq22,velec);
1115
1116 /* Update potential sum for this i atom from the interaction with this j atom. */
1117 velec = _mm256_andnot_ps(dummy_mask,velec);
1118 velecsum = _mm256_add_ps(velecsum,velec);
1119
1120 fscal = felec;
1121
1122 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1123
1124 /* Calculate temporary vectorial force */
1125 tx = _mm256_mul_ps(fscal,dx22);
1126 ty = _mm256_mul_ps(fscal,dy22);
1127 tz = _mm256_mul_ps(fscal,dz22);
1128
1129 /* Update vectorial force */
1130 fix2 = _mm256_add_ps(fix2,tx);
1131 fiy2 = _mm256_add_ps(fiy2,ty);
1132 fiz2 = _mm256_add_ps(fiz2,tz);
1133
1134 fjx2 = _mm256_add_ps(fjx2,tx);
1135 fjy2 = _mm256_add_ps(fjy2,ty);
1136 fjz2 = _mm256_add_ps(fjz2,tz);
1137
1138 /**************************
1139 * CALCULATE INTERACTIONS *
1140 **************************/
1141
1142 r23 = _mm256_mul_ps(rsq23,rinv23);
1143 r23 = _mm256_andnot_ps(dummy_mask,r23);
1144
1145 /* EWALD ELECTROSTATICS */
1146
1147 /* Analytical PME correction */
1148 zeta2 = _mm256_mul_ps(beta2,rsq23);
1149 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1150 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1151 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1152 felec = _mm256_mul_ps(qq23,felec);
1153 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1154 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1155 velec = _mm256_sub_ps(rinv23,pmecorrV);
1156 velec = _mm256_mul_ps(qq23,velec);
1157
1158 /* Update potential sum for this i atom from the interaction with this j atom. */
1159 velec = _mm256_andnot_ps(dummy_mask,velec);
1160 velecsum = _mm256_add_ps(velecsum,velec);
1161
1162 fscal = felec;
1163
1164 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1165
1166 /* Calculate temporary vectorial force */
1167 tx = _mm256_mul_ps(fscal,dx23);
1168 ty = _mm256_mul_ps(fscal,dy23);
1169 tz = _mm256_mul_ps(fscal,dz23);
1170
1171 /* Update vectorial force */
1172 fix2 = _mm256_add_ps(fix2,tx);
1173 fiy2 = _mm256_add_ps(fiy2,ty);
1174 fiz2 = _mm256_add_ps(fiz2,tz);
1175
1176 fjx3 = _mm256_add_ps(fjx3,tx);
1177 fjy3 = _mm256_add_ps(fjy3,ty);
1178 fjz3 = _mm256_add_ps(fjz3,tz);
1179
1180 /**************************
1181 * CALCULATE INTERACTIONS *
1182 **************************/
1183
1184 r31 = _mm256_mul_ps(rsq31,rinv31);
1185 r31 = _mm256_andnot_ps(dummy_mask,r31);
1186
1187 /* EWALD ELECTROSTATICS */
1188
1189 /* Analytical PME correction */
1190 zeta2 = _mm256_mul_ps(beta2,rsq31);
1191 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1192 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1193 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1194 felec = _mm256_mul_ps(qq31,felec);
1195 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1196 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1197 velec = _mm256_sub_ps(rinv31,pmecorrV);
1198 velec = _mm256_mul_ps(qq31,velec);
1199
1200 /* Update potential sum for this i atom from the interaction with this j atom. */
1201 velec = _mm256_andnot_ps(dummy_mask,velec);
1202 velecsum = _mm256_add_ps(velecsum,velec);
1203
1204 fscal = felec;
1205
1206 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1207
1208 /* Calculate temporary vectorial force */
1209 tx = _mm256_mul_ps(fscal,dx31);
1210 ty = _mm256_mul_ps(fscal,dy31);
1211 tz = _mm256_mul_ps(fscal,dz31);
1212
1213 /* Update vectorial force */
1214 fix3 = _mm256_add_ps(fix3,tx);
1215 fiy3 = _mm256_add_ps(fiy3,ty);
1216 fiz3 = _mm256_add_ps(fiz3,tz);
1217
1218 fjx1 = _mm256_add_ps(fjx1,tx);
1219 fjy1 = _mm256_add_ps(fjy1,ty);
1220 fjz1 = _mm256_add_ps(fjz1,tz);
1221
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1225
1226 r32 = _mm256_mul_ps(rsq32,rinv32);
1227 r32 = _mm256_andnot_ps(dummy_mask,r32);
1228
1229 /* EWALD ELECTROSTATICS */
1230
1231 /* Analytical PME correction */
1232 zeta2 = _mm256_mul_ps(beta2,rsq32);
1233 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1234 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1235 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1236 felec = _mm256_mul_ps(qq32,felec);
1237 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1238 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1239 velec = _mm256_sub_ps(rinv32,pmecorrV);
1240 velec = _mm256_mul_ps(qq32,velec);
1241
1242 /* Update potential sum for this i atom from the interaction with this j atom. */
1243 velec = _mm256_andnot_ps(dummy_mask,velec);
1244 velecsum = _mm256_add_ps(velecsum,velec);
1245
1246 fscal = felec;
1247
1248 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1249
1250 /* Calculate temporary vectorial force */
1251 tx = _mm256_mul_ps(fscal,dx32);
1252 ty = _mm256_mul_ps(fscal,dy32);
1253 tz = _mm256_mul_ps(fscal,dz32);
1254
1255 /* Update vectorial force */
1256 fix3 = _mm256_add_ps(fix3,tx);
1257 fiy3 = _mm256_add_ps(fiy3,ty);
1258 fiz3 = _mm256_add_ps(fiz3,tz);
1259
1260 fjx2 = _mm256_add_ps(fjx2,tx);
1261 fjy2 = _mm256_add_ps(fjy2,ty);
1262 fjz2 = _mm256_add_ps(fjz2,tz);
1263
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1267
1268 r33 = _mm256_mul_ps(rsq33,rinv33);
1269 r33 = _mm256_andnot_ps(dummy_mask,r33);
1270
1271 /* EWALD ELECTROSTATICS */
1272
1273 /* Analytical PME correction */
1274 zeta2 = _mm256_mul_ps(beta2,rsq33);
1275 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1276 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1277 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1278 felec = _mm256_mul_ps(qq33,felec);
1279 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1280 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1281 velec = _mm256_sub_ps(rinv33,pmecorrV);
1282 velec = _mm256_mul_ps(qq33,velec);
1283
1284 /* Update potential sum for this i atom from the interaction with this j atom. */
1285 velec = _mm256_andnot_ps(dummy_mask,velec);
1286 velecsum = _mm256_add_ps(velecsum,velec);
1287
1288 fscal = felec;
1289
1290 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1291
1292 /* Calculate temporary vectorial force */
1293 tx = _mm256_mul_ps(fscal,dx33);
1294 ty = _mm256_mul_ps(fscal,dy33);
1295 tz = _mm256_mul_ps(fscal,dz33);
1296
1297 /* Update vectorial force */
1298 fix3 = _mm256_add_ps(fix3,tx);
1299 fiy3 = _mm256_add_ps(fiy3,ty);
1300 fiz3 = _mm256_add_ps(fiz3,tz);
1301
1302 fjx3 = _mm256_add_ps(fjx3,tx);
1303 fjy3 = _mm256_add_ps(fjy3,ty);
1304 fjz3 = _mm256_add_ps(fjz3,tz);
1305
1306 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1307 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1308 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1309 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1310 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1311 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1312 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1313 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1314
1315 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1316 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1317 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1318
1319 /* Inner loop uses 820 flops */
1320 }
1321
1322 /* End of innermost loop */
1323
1324 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1325 f+i_coord_offset,fshift+i_shift_offset);
1326
1327 ggid = gid[iidx];
1328 /* Update potential energies */
1329 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1330 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1331
1332 /* Increment number of inner iterations */
1333 inneriter += j_index_end - j_index_start;
1334
1335 /* Outer loop uses 26 flops */
1336 }
1337
1338 /* Increment number of outer iterations */
1339 outeriter += nri;
1340
1341 /* Update outer/inner flops */
1342
1343 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*820);
1344 }
1345 /*
1346 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_256_single
1347 * Electrostatics interaction: Ewald
1348 * VdW interaction: LJEwald
1349 * Geometry: Water4-Water4
1350 * Calculate force/pot: Force
1351 */
1352 void
1353 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_256_single
1354 (t_nblist * gmx_restrict nlist,
1355 rvec * gmx_restrict xx,
1356 rvec * gmx_restrict ff,
1357 t_forcerec * gmx_restrict fr,
1358 t_mdatoms * gmx_restrict mdatoms,
1359 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1360 t_nrnb * gmx_restrict nrnb)
1361 {
1362 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1363 * just 0 for non-waters.
1364 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1365 * jnr indices corresponding to data put in the four positions in the SIMD register.
1366 */
1367 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1368 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1369 int jnrA,jnrB,jnrC,jnrD;
1370 int jnrE,jnrF,jnrG,jnrH;
1371 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1372 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1373 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1374 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1375 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1376 real rcutoff_scalar;
1377 real *shiftvec,*fshift,*x,*f;
1378 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1379 real scratch[4*DIM];
1380 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1381 real * vdwioffsetptr0;
1382 real * vdwgridioffsetptr0;
1383 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1384 real * vdwioffsetptr1;
1385 real * vdwgridioffsetptr1;
1386 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1387 real * vdwioffsetptr2;
1388 real * vdwgridioffsetptr2;
1389 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1390 real * vdwioffsetptr3;
1391 real * vdwgridioffsetptr3;
1392 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1393 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1394 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1395 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1396 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1397 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1398 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1399 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1400 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1401 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1402 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1403 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1404 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1405 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1406 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1407 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1408 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1409 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1410 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1411 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1412 real *charge;
1413 int nvdwtype;
1414 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1415 int *vdwtype;
1416 real *vdwparam;
1417 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1418 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1419 __m256 c6grid_00;
1420 __m256 c6grid_11;
1421 __m256 c6grid_12;
1422 __m256 c6grid_13;
1423 __m256 c6grid_21;
1424 __m256 c6grid_22;
1425 __m256 c6grid_23;
1426 __m256 c6grid_31;
1427 __m256 c6grid_32;
1428 __m256 c6grid_33;
1429 real *vdwgridparam;
1430 __m256 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1431 __m256 one_half = _mm256_set1_ps(0.5);
1432 __m256 minus_one = _mm256_set1_ps(-1.0);
1433 __m256i ewitab;
1434 __m128i ewitab_lo,ewitab_hi;
1435 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1436 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1437 real *ewtab;
1438 __m256 dummy_mask,cutoff_mask;
1439 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1440 __m256 one = _mm256_set1_ps(1.0);
1441 __m256 two = _mm256_set1_ps(2.0);
1442 x = xx[0];
1443 f = ff[0];
1444
1445 nri = nlist->nri;
1446 iinr = nlist->iinr;
1447 jindex = nlist->jindex;
1448 jjnr = nlist->jjnr;
1449 shiftidx = nlist->shift;
1450 gid = nlist->gid;
1451 shiftvec = fr->shift_vec[0];
1452 fshift = fr->fshift[0];
1453 facel = _mm256_set1_ps(fr->epsfac);
1454 charge = mdatoms->chargeA;
1455 nvdwtype = fr->ntype;
1456 vdwparam = fr->nbfp;
1457 vdwtype = mdatoms->typeA;
1458 vdwgridparam = fr->ljpme_c6grid;
1459 sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
1460 ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
1461 ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
1462
1463 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1464 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1465 beta2 = _mm256_mul_ps(beta,beta);
1466 beta3 = _mm256_mul_ps(beta,beta2);
1467
1468 ewtab = fr->ic->tabq_coul_F;
1469 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1470 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1471
1472 /* Setup water-specific parameters */
1473 inr = nlist->iinr[0];
1474 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1475 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1476 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1477 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1478 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
1479
1480 jq1 = _mm256_set1_ps(charge[inr+1]);
1481 jq2 = _mm256_set1_ps(charge[inr+2]);
1482 jq3 = _mm256_set1_ps(charge[inr+3]);
1483 vdwjidx0A = 2*vdwtype[inr+0];
1484 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1485 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1486 c6grid_00 = _mm256_set1_ps(vdwgridioffsetptr0[vdwjidx0A]);
1487 qq11 = _mm256_mul_ps(iq1,jq1);
1488 qq12 = _mm256_mul_ps(iq1,jq2);
1489 qq13 = _mm256_mul_ps(iq1,jq3);
1490 qq21 = _mm256_mul_ps(iq2,jq1);
1491 qq22 = _mm256_mul_ps(iq2,jq2);
1492 qq23 = _mm256_mul_ps(iq2,jq3);
1493 qq31 = _mm256_mul_ps(iq3,jq1);
1494 qq32 = _mm256_mul_ps(iq3,jq2);
1495 qq33 = _mm256_mul_ps(iq3,jq3);
1496
1497 /* Avoid stupid compiler warnings */
1498 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1499 j_coord_offsetA = 0;
1500 j_coord_offsetB = 0;
1501 j_coord_offsetC = 0;
1502 j_coord_offsetD = 0;
1503 j_coord_offsetE = 0;
1504 j_coord_offsetF = 0;
1505 j_coord_offsetG = 0;
1506 j_coord_offsetH = 0;
1507
1508 outeriter = 0;
1509 inneriter = 0;
1510
1511 for(iidx=0;iidx<4*DIM;iidx++)
1512 {
1513 scratch[iidx] = 0.0;
1514 }
1515
1516 /* Start outer loop over neighborlists */
1517 for(iidx=0; iidx<nri; iidx++)
1518 {
1519 /* Load shift vector for this list */
1520 i_shift_offset = DIM*shiftidx[iidx];
1521
1522 /* Load limits for loop over neighbors */
1523 j_index_start = jindex[iidx];
1524 j_index_end = jindex[iidx+1];
1525
1526 /* Get outer coordinate index */
1527 inr = iinr[iidx];
1528 i_coord_offset = DIM*inr;
1529
1530 /* Load i particle coords and add shift vector */
1531 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1532 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1533
1534 fix0 = _mm256_setzero_ps();
1535 fiy0 = _mm256_setzero_ps();
1536 fiz0 = _mm256_setzero_ps();
1537 fix1 = _mm256_setzero_ps();
1538 fiy1 = _mm256_setzero_ps();
1539 fiz1 = _mm256_setzero_ps();
1540 fix2 = _mm256_setzero_ps();
1541 fiy2 = _mm256_setzero_ps();
1542 fiz2 = _mm256_setzero_ps();
1543 fix3 = _mm256_setzero_ps();
1544 fiy3 = _mm256_setzero_ps();
1545 fiz3 = _mm256_setzero_ps();
1546
1547 /* Start inner kernel loop */
1548 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1549 {
1550
1551 /* Get j neighbor index, and coordinate index */
1552 jnrA = jjnr[jidx];
1553 jnrB = jjnr[jidx+1];
1554 jnrC = jjnr[jidx+2];
1555 jnrD = jjnr[jidx+3];
1556 jnrE = jjnr[jidx+4];
1557 jnrF = jjnr[jidx+5];
1558 jnrG = jjnr[jidx+6];
1559 jnrH = jjnr[jidx+7];
1560 j_coord_offsetA = DIM*jnrA;
1561 j_coord_offsetB = DIM*jnrB;
1562 j_coord_offsetC = DIM*jnrC;
1563 j_coord_offsetD = DIM*jnrD;
1564 j_coord_offsetE = DIM*jnrE;
1565 j_coord_offsetF = DIM*jnrF;
1566 j_coord_offsetG = DIM*jnrG;
1567 j_coord_offsetH = DIM*jnrH;
1568
1569 /* load j atom coordinates */
1570 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1571 x+j_coord_offsetC,x+j_coord_offsetD,
1572 x+j_coord_offsetE,x+j_coord_offsetF,
1573 x+j_coord_offsetG,x+j_coord_offsetH,
1574 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1575 &jy2,&jz2,&jx3,&jy3,&jz3);
1576
1577 /* Calculate displacement vector */
1578 dx00 = _mm256_sub_ps(ix0,jx0);
1579 dy00 = _mm256_sub_ps(iy0,jy0);
1580 dz00 = _mm256_sub_ps(iz0,jz0);
1581 dx11 = _mm256_sub_ps(ix1,jx1);
1582 dy11 = _mm256_sub_ps(iy1,jy1);
1583 dz11 = _mm256_sub_ps(iz1,jz1);
1584 dx12 = _mm256_sub_ps(ix1,jx2);
1585 dy12 = _mm256_sub_ps(iy1,jy2);
1586 dz12 = _mm256_sub_ps(iz1,jz2);
1587 dx13 = _mm256_sub_ps(ix1,jx3);
1588 dy13 = _mm256_sub_ps(iy1,jy3);
1589 dz13 = _mm256_sub_ps(iz1,jz3);
1590 dx21 = _mm256_sub_ps(ix2,jx1);
1591 dy21 = _mm256_sub_ps(iy2,jy1);
1592 dz21 = _mm256_sub_ps(iz2,jz1);
1593 dx22 = _mm256_sub_ps(ix2,jx2);
1594 dy22 = _mm256_sub_ps(iy2,jy2);
1595 dz22 = _mm256_sub_ps(iz2,jz2);
1596 dx23 = _mm256_sub_ps(ix2,jx3);
1597 dy23 = _mm256_sub_ps(iy2,jy3);
1598 dz23 = _mm256_sub_ps(iz2,jz3);
1599 dx31 = _mm256_sub_ps(ix3,jx1);
1600 dy31 = _mm256_sub_ps(iy3,jy1);
1601 dz31 = _mm256_sub_ps(iz3,jz1);
1602 dx32 = _mm256_sub_ps(ix3,jx2);
1603 dy32 = _mm256_sub_ps(iy3,jy2);
1604 dz32 = _mm256_sub_ps(iz3,jz2);
1605 dx33 = _mm256_sub_ps(ix3,jx3);
1606 dy33 = _mm256_sub_ps(iy3,jy3);
1607 dz33 = _mm256_sub_ps(iz3,jz3);
1608
1609 /* Calculate squared distance and things based on it */
1610 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1611 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1612 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1613 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1614 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1615 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1616 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1617 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1618 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1619 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1620
1621 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1622 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1623 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1624 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1625 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1626 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1627 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1628 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1629 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1630 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1631
1632 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1633 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1634 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1635 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1636 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1637 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1638 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1639 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1640 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1641 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1642
1643 fjx0 = _mm256_setzero_ps();
1644 fjy0 = _mm256_setzero_ps();
1645 fjz0 = _mm256_setzero_ps();
1646 fjx1 = _mm256_setzero_ps();
1647 fjy1 = _mm256_setzero_ps();
1648 fjz1 = _mm256_setzero_ps();
1649 fjx2 = _mm256_setzero_ps();
1650 fjy2 = _mm256_setzero_ps();
1651 fjz2 = _mm256_setzero_ps();
1652 fjx3 = _mm256_setzero_ps();
1653 fjy3 = _mm256_setzero_ps();
1654 fjz3 = _mm256_setzero_ps();
1655
1656 /**************************
1657 * CALCULATE INTERACTIONS *
1658 **************************/
1659
1660 r00 = _mm256_mul_ps(rsq00,rinv00);
1661
1662 /* Analytical LJ-PME */
1663 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1664 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
1665 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
1666 exponent = gmx_simd_exp_r(ewcljrsq);
1667 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1668 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1669 /* f6A = 6 * C6grid * (1 - poly) */
1670 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
1671 /* f6B = C6grid * exponent * beta^6 */
1672 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
1673 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1674 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1675
1676 fscal = fvdw;
1677
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_ps(fscal,dx00);
1680 ty = _mm256_mul_ps(fscal,dy00);
1681 tz = _mm256_mul_ps(fscal,dz00);
1682
1683 /* Update vectorial force */
1684 fix0 = _mm256_add_ps(fix0,tx);
1685 fiy0 = _mm256_add_ps(fiy0,ty);
1686 fiz0 = _mm256_add_ps(fiz0,tz);
1687
1688 fjx0 = _mm256_add_ps(fjx0,tx);
1689 fjy0 = _mm256_add_ps(fjy0,ty);
1690 fjz0 = _mm256_add_ps(fjz0,tz);
1691
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1695
1696 r11 = _mm256_mul_ps(rsq11,rinv11);
1697
1698 /* EWALD ELECTROSTATICS */
1699
1700 /* Analytical PME correction */
1701 zeta2 = _mm256_mul_ps(beta2,rsq11);
1702 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1703 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1704 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1705 felec = _mm256_mul_ps(qq11,felec);
1706
1707 fscal = felec;
1708
1709 /* Calculate temporary vectorial force */
1710 tx = _mm256_mul_ps(fscal,dx11);
1711 ty = _mm256_mul_ps(fscal,dy11);
1712 tz = _mm256_mul_ps(fscal,dz11);
1713
1714 /* Update vectorial force */
1715 fix1 = _mm256_add_ps(fix1,tx);
1716 fiy1 = _mm256_add_ps(fiy1,ty);
1717 fiz1 = _mm256_add_ps(fiz1,tz);
1718
1719 fjx1 = _mm256_add_ps(fjx1,tx);
1720 fjy1 = _mm256_add_ps(fjy1,ty);
1721 fjz1 = _mm256_add_ps(fjz1,tz);
1722
1723 /**************************
1724 * CALCULATE INTERACTIONS *
1725 **************************/
1726
1727 r12 = _mm256_mul_ps(rsq12,rinv12);
1728
1729 /* EWALD ELECTROSTATICS */
1730
1731 /* Analytical PME correction */
1732 zeta2 = _mm256_mul_ps(beta2,rsq12);
1733 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1734 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1735 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1736 felec = _mm256_mul_ps(qq12,felec);
1737
1738 fscal = felec;
1739
1740 /* Calculate temporary vectorial force */
1741 tx = _mm256_mul_ps(fscal,dx12);
1742 ty = _mm256_mul_ps(fscal,dy12);
1743 tz = _mm256_mul_ps(fscal,dz12);
1744
1745 /* Update vectorial force */
1746 fix1 = _mm256_add_ps(fix1,tx);
1747 fiy1 = _mm256_add_ps(fiy1,ty);
1748 fiz1 = _mm256_add_ps(fiz1,tz);
1749
1750 fjx2 = _mm256_add_ps(fjx2,tx);
1751 fjy2 = _mm256_add_ps(fjy2,ty);
1752 fjz2 = _mm256_add_ps(fjz2,tz);
1753
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1757
1758 r13 = _mm256_mul_ps(rsq13,rinv13);
1759
1760 /* EWALD ELECTROSTATICS */
1761
1762 /* Analytical PME correction */
1763 zeta2 = _mm256_mul_ps(beta2,rsq13);
1764 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1765 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1766 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1767 felec = _mm256_mul_ps(qq13,felec);
1768
1769 fscal = felec;
1770
1771 /* Calculate temporary vectorial force */
1772 tx = _mm256_mul_ps(fscal,dx13);
1773 ty = _mm256_mul_ps(fscal,dy13);
1774 tz = _mm256_mul_ps(fscal,dz13);
1775
1776 /* Update vectorial force */
1777 fix1 = _mm256_add_ps(fix1,tx);
1778 fiy1 = _mm256_add_ps(fiy1,ty);
1779 fiz1 = _mm256_add_ps(fiz1,tz);
1780
1781 fjx3 = _mm256_add_ps(fjx3,tx);
1782 fjy3 = _mm256_add_ps(fjy3,ty);
1783 fjz3 = _mm256_add_ps(fjz3,tz);
1784
1785 /**************************
1786 * CALCULATE INTERACTIONS *
1787 **************************/
1788
1789 r21 = _mm256_mul_ps(rsq21,rinv21);
1790
1791 /* EWALD ELECTROSTATICS */
1792
1793 /* Analytical PME correction */
1794 zeta2 = _mm256_mul_ps(beta2,rsq21);
1795 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1796 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1797 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1798 felec = _mm256_mul_ps(qq21,felec);
1799
1800 fscal = felec;
1801
1802 /* Calculate temporary vectorial force */
1803 tx = _mm256_mul_ps(fscal,dx21);
1804 ty = _mm256_mul_ps(fscal,dy21);
1805 tz = _mm256_mul_ps(fscal,dz21);
1806
1807 /* Update vectorial force */
1808 fix2 = _mm256_add_ps(fix2,tx);
1809 fiy2 = _mm256_add_ps(fiy2,ty);
1810 fiz2 = _mm256_add_ps(fiz2,tz);
1811
1812 fjx1 = _mm256_add_ps(fjx1,tx);
1813 fjy1 = _mm256_add_ps(fjy1,ty);
1814 fjz1 = _mm256_add_ps(fjz1,tz);
1815
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1819
1820 r22 = _mm256_mul_ps(rsq22,rinv22);
1821
1822 /* EWALD ELECTROSTATICS */
1823
1824 /* Analytical PME correction */
1825 zeta2 = _mm256_mul_ps(beta2,rsq22);
1826 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1827 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1828 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1829 felec = _mm256_mul_ps(qq22,felec);
1830
1831 fscal = felec;
1832
1833 /* Calculate temporary vectorial force */
1834 tx = _mm256_mul_ps(fscal,dx22);
1835 ty = _mm256_mul_ps(fscal,dy22);
1836 tz = _mm256_mul_ps(fscal,dz22);
1837
1838 /* Update vectorial force */
1839 fix2 = _mm256_add_ps(fix2,tx);
1840 fiy2 = _mm256_add_ps(fiy2,ty);
1841 fiz2 = _mm256_add_ps(fiz2,tz);
1842
1843 fjx2 = _mm256_add_ps(fjx2,tx);
1844 fjy2 = _mm256_add_ps(fjy2,ty);
1845 fjz2 = _mm256_add_ps(fjz2,tz);
1846
1847 /**************************
1848 * CALCULATE INTERACTIONS *
1849 **************************/
1850
1851 r23 = _mm256_mul_ps(rsq23,rinv23);
1852
1853 /* EWALD ELECTROSTATICS */
1854
1855 /* Analytical PME correction */
1856 zeta2 = _mm256_mul_ps(beta2,rsq23);
1857 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1858 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1859 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1860 felec = _mm256_mul_ps(qq23,felec);
1861
1862 fscal = felec;
1863
1864 /* Calculate temporary vectorial force */
1865 tx = _mm256_mul_ps(fscal,dx23);
1866 ty = _mm256_mul_ps(fscal,dy23);
1867 tz = _mm256_mul_ps(fscal,dz23);
1868
1869 /* Update vectorial force */
1870 fix2 = _mm256_add_ps(fix2,tx);
1871 fiy2 = _mm256_add_ps(fiy2,ty);
1872 fiz2 = _mm256_add_ps(fiz2,tz);
1873
1874 fjx3 = _mm256_add_ps(fjx3,tx);
1875 fjy3 = _mm256_add_ps(fjy3,ty);
1876 fjz3 = _mm256_add_ps(fjz3,tz);
1877
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1881
1882 r31 = _mm256_mul_ps(rsq31,rinv31);
1883
1884 /* EWALD ELECTROSTATICS */
1885
1886 /* Analytical PME correction */
1887 zeta2 = _mm256_mul_ps(beta2,rsq31);
1888 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1889 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1890 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1891 felec = _mm256_mul_ps(qq31,felec);
1892
1893 fscal = felec;
1894
1895 /* Calculate temporary vectorial force */
1896 tx = _mm256_mul_ps(fscal,dx31);
1897 ty = _mm256_mul_ps(fscal,dy31);
1898 tz = _mm256_mul_ps(fscal,dz31);
1899
1900 /* Update vectorial force */
1901 fix3 = _mm256_add_ps(fix3,tx);
1902 fiy3 = _mm256_add_ps(fiy3,ty);
1903 fiz3 = _mm256_add_ps(fiz3,tz);
1904
1905 fjx1 = _mm256_add_ps(fjx1,tx);
1906 fjy1 = _mm256_add_ps(fjy1,ty);
1907 fjz1 = _mm256_add_ps(fjz1,tz);
1908
1909 /**************************
1910 * CALCULATE INTERACTIONS *
1911 **************************/
1912
1913 r32 = _mm256_mul_ps(rsq32,rinv32);
1914
1915 /* EWALD ELECTROSTATICS */
1916
1917 /* Analytical PME correction */
1918 zeta2 = _mm256_mul_ps(beta2,rsq32);
1919 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1920 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1921 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1922 felec = _mm256_mul_ps(qq32,felec);
1923
1924 fscal = felec;
1925
1926 /* Calculate temporary vectorial force */
1927 tx = _mm256_mul_ps(fscal,dx32);
1928 ty = _mm256_mul_ps(fscal,dy32);
1929 tz = _mm256_mul_ps(fscal,dz32);
1930
1931 /* Update vectorial force */
1932 fix3 = _mm256_add_ps(fix3,tx);
1933 fiy3 = _mm256_add_ps(fiy3,ty);
1934 fiz3 = _mm256_add_ps(fiz3,tz);
1935
1936 fjx2 = _mm256_add_ps(fjx2,tx);
1937 fjy2 = _mm256_add_ps(fjy2,ty);
1938 fjz2 = _mm256_add_ps(fjz2,tz);
1939
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1943
1944 r33 = _mm256_mul_ps(rsq33,rinv33);
1945
1946 /* EWALD ELECTROSTATICS */
1947
1948 /* Analytical PME correction */
1949 zeta2 = _mm256_mul_ps(beta2,rsq33);
1950 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1951 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1952 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1953 felec = _mm256_mul_ps(qq33,felec);
1954
1955 fscal = felec;
1956
1957 /* Calculate temporary vectorial force */
1958 tx = _mm256_mul_ps(fscal,dx33);
1959 ty = _mm256_mul_ps(fscal,dy33);
1960 tz = _mm256_mul_ps(fscal,dz33);
1961
1962 /* Update vectorial force */
1963 fix3 = _mm256_add_ps(fix3,tx);
1964 fiy3 = _mm256_add_ps(fiy3,ty);
1965 fiz3 = _mm256_add_ps(fiz3,tz);
1966
1967 fjx3 = _mm256_add_ps(fjx3,tx);
1968 fjy3 = _mm256_add_ps(fjy3,ty);
1969 fjz3 = _mm256_add_ps(fjz3,tz);
1970
1971 fjptrA = f+j_coord_offsetA;
1972 fjptrB = f+j_coord_offsetB;
1973 fjptrC = f+j_coord_offsetC;
1974 fjptrD = f+j_coord_offsetD;
1975 fjptrE = f+j_coord_offsetE;
1976 fjptrF = f+j_coord_offsetF;
1977 fjptrG = f+j_coord_offsetG;
1978 fjptrH = f+j_coord_offsetH;
1979
1980 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1981 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1982 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1983
1984 /* Inner loop uses 553 flops */
1985 }
1986
1987 if(jidx<j_index_end)
1988 {
1989
1990 /* Get j neighbor index, and coordinate index */
1991 jnrlistA = jjnr[jidx];
1992 jnrlistB = jjnr[jidx+1];
1993 jnrlistC = jjnr[jidx+2];
1994 jnrlistD = jjnr[jidx+3];
1995 jnrlistE = jjnr[jidx+4];
1996 jnrlistF = jjnr[jidx+5];
1997 jnrlistG = jjnr[jidx+6];
1998 jnrlistH = jjnr[jidx+7];
1999 /* Sign of each element will be negative for non-real atoms.
2000 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2001 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2002 */
2003 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2004 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2005
2006 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2007 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2008 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2009 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2010 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2011 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2012 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2013 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2014 j_coord_offsetA = DIM*jnrA;
2015 j_coord_offsetB = DIM*jnrB;
2016 j_coord_offsetC = DIM*jnrC;
2017 j_coord_offsetD = DIM*jnrD;
2018 j_coord_offsetE = DIM*jnrE;
2019 j_coord_offsetF = DIM*jnrF;
2020 j_coord_offsetG = DIM*jnrG;
2021 j_coord_offsetH = DIM*jnrH;
2022
2023 /* load j atom coordinates */
2024 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2025 x+j_coord_offsetC,x+j_coord_offsetD,
2026 x+j_coord_offsetE,x+j_coord_offsetF,
2027 x+j_coord_offsetG,x+j_coord_offsetH,
2028 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2029 &jy2,&jz2,&jx3,&jy3,&jz3);
2030
2031 /* Calculate displacement vector */
2032 dx00 = _mm256_sub_ps(ix0,jx0);
2033 dy00 = _mm256_sub_ps(iy0,jy0);
2034 dz00 = _mm256_sub_ps(iz0,jz0);
2035 dx11 = _mm256_sub_ps(ix1,jx1);
2036 dy11 = _mm256_sub_ps(iy1,jy1);
2037 dz11 = _mm256_sub_ps(iz1,jz1);
2038 dx12 = _mm256_sub_ps(ix1,jx2);
2039 dy12 = _mm256_sub_ps(iy1,jy2);
2040 dz12 = _mm256_sub_ps(iz1,jz2);
2041 dx13 = _mm256_sub_ps(ix1,jx3);
2042 dy13 = _mm256_sub_ps(iy1,jy3);
2043 dz13 = _mm256_sub_ps(iz1,jz3);
2044 dx21 = _mm256_sub_ps(ix2,jx1);
2045 dy21 = _mm256_sub_ps(iy2,jy1);
2046 dz21 = _mm256_sub_ps(iz2,jz1);
2047 dx22 = _mm256_sub_ps(ix2,jx2);
2048 dy22 = _mm256_sub_ps(iy2,jy2);
2049 dz22 = _mm256_sub_ps(iz2,jz2);
2050 dx23 = _mm256_sub_ps(ix2,jx3);
2051 dy23 = _mm256_sub_ps(iy2,jy3);
2052 dz23 = _mm256_sub_ps(iz2,jz3);
2053 dx31 = _mm256_sub_ps(ix3,jx1);
2054 dy31 = _mm256_sub_ps(iy3,jy1);
2055 dz31 = _mm256_sub_ps(iz3,jz1);
2056 dx32 = _mm256_sub_ps(ix3,jx2);
2057 dy32 = _mm256_sub_ps(iy3,jy2);
2058 dz32 = _mm256_sub_ps(iz3,jz2);
2059 dx33 = _mm256_sub_ps(ix3,jx3);
2060 dy33 = _mm256_sub_ps(iy3,jy3);
2061 dz33 = _mm256_sub_ps(iz3,jz3);
2062
2063 /* Calculate squared distance and things based on it */
2064 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2065 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2066 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2067 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2068 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2069 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2070 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2071 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2072 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2073 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2074
2075 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2076 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2077 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2078 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2079 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2080 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2081 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2082 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2083 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2084 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2085
2086 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
2087 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2088 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2089 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
2090 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2091 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2092 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
2093 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
2094 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
2095 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
2096
2097 fjx0 = _mm256_setzero_ps();
2098 fjy0 = _mm256_setzero_ps();
2099 fjz0 = _mm256_setzero_ps();
2100 fjx1 = _mm256_setzero_ps();
2101 fjy1 = _mm256_setzero_ps();
2102 fjz1 = _mm256_setzero_ps();
2103 fjx2 = _mm256_setzero_ps();
2104 fjy2 = _mm256_setzero_ps();
2105 fjz2 = _mm256_setzero_ps();
2106 fjx3 = _mm256_setzero_ps();
2107 fjy3 = _mm256_setzero_ps();
2108 fjz3 = _mm256_setzero_ps();
2109
2110 /**************************
2111 * CALCULATE INTERACTIONS *
2112 **************************/
2113
2114 r00 = _mm256_mul_ps(rsq00,rinv00);
2115 r00 = _mm256_andnot_ps(dummy_mask,r00);
2116
2117 /* Analytical LJ-PME */
2118 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2119 ewcljrsq = _mm256_mul_ps(ewclj2,rsq00);
2120 ewclj6 = _mm256_mul_ps(ewclj2,_mm256_mul_ps(ewclj2,ewclj2));
2121 exponent = gmx_simd_exp_r(ewcljrsq);
2122 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2123 poly = _mm256_mul_ps(exponent,_mm256_add_ps(_mm256_sub_ps(one,ewcljrsq),_mm256_mul_ps(_mm256_mul_ps(ewcljrsq,ewcljrsq),one_half)));
2124 /* f6A = 6 * C6grid * (1 - poly) */
2125 f6A = _mm256_mul_ps(c6grid_00,_mm256_sub_ps(one,poly));
2126 /* f6B = C6grid * exponent * beta^6 */
2127 f6B = _mm256_mul_ps(_mm256_mul_ps(c6grid_00,one_sixth),_mm256_mul_ps(exponent,ewclj6));
2128 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2129 fvdw = _mm256_mul_ps(_mm256_add_ps(_mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),_mm256_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2130
2131 fscal = fvdw;
2132
2133 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2134
2135 /* Calculate temporary vectorial force */
2136 tx = _mm256_mul_ps(fscal,dx00);
2137 ty = _mm256_mul_ps(fscal,dy00);
2138 tz = _mm256_mul_ps(fscal,dz00);
2139
2140 /* Update vectorial force */
2141 fix0 = _mm256_add_ps(fix0,tx);
2142 fiy0 = _mm256_add_ps(fiy0,ty);
2143 fiz0 = _mm256_add_ps(fiz0,tz);
2144
2145 fjx0 = _mm256_add_ps(fjx0,tx);
2146 fjy0 = _mm256_add_ps(fjy0,ty);
2147 fjz0 = _mm256_add_ps(fjz0,tz);
2148
2149 /**************************
2150 * CALCULATE INTERACTIONS *
2151 **************************/
2152
2153 r11 = _mm256_mul_ps(rsq11,rinv11);
2154 r11 = _mm256_andnot_ps(dummy_mask,r11);
2155
2156 /* EWALD ELECTROSTATICS */
2157
2158 /* Analytical PME correction */
2159 zeta2 = _mm256_mul_ps(beta2,rsq11);
2160 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2161 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2162 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2163 felec = _mm256_mul_ps(qq11,felec);
2164
2165 fscal = felec;
2166
2167 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2168
2169 /* Calculate temporary vectorial force */
2170 tx = _mm256_mul_ps(fscal,dx11);
2171 ty = _mm256_mul_ps(fscal,dy11);
2172 tz = _mm256_mul_ps(fscal,dz11);
2173
2174 /* Update vectorial force */
2175 fix1 = _mm256_add_ps(fix1,tx);
2176 fiy1 = _mm256_add_ps(fiy1,ty);
2177 fiz1 = _mm256_add_ps(fiz1,tz);
2178
2179 fjx1 = _mm256_add_ps(fjx1,tx);
2180 fjy1 = _mm256_add_ps(fjy1,ty);
2181 fjz1 = _mm256_add_ps(fjz1,tz);
2182
2183 /**************************
2184 * CALCULATE INTERACTIONS *
2185 **************************/
2186
2187 r12 = _mm256_mul_ps(rsq12,rinv12);
2188 r12 = _mm256_andnot_ps(dummy_mask,r12);
2189
2190 /* EWALD ELECTROSTATICS */
2191
2192 /* Analytical PME correction */
2193 zeta2 = _mm256_mul_ps(beta2,rsq12);
2194 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2195 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2196 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2197 felec = _mm256_mul_ps(qq12,felec);
2198
2199 fscal = felec;
2200
2201 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2202
2203 /* Calculate temporary vectorial force */
2204 tx = _mm256_mul_ps(fscal,dx12);
2205 ty = _mm256_mul_ps(fscal,dy12);
2206 tz = _mm256_mul_ps(fscal,dz12);
2207
2208 /* Update vectorial force */
2209 fix1 = _mm256_add_ps(fix1,tx);
2210 fiy1 = _mm256_add_ps(fiy1,ty);
2211 fiz1 = _mm256_add_ps(fiz1,tz);
2212
2213 fjx2 = _mm256_add_ps(fjx2,tx);
2214 fjy2 = _mm256_add_ps(fjy2,ty);
2215 fjz2 = _mm256_add_ps(fjz2,tz);
2216
2217 /**************************
2218 * CALCULATE INTERACTIONS *
2219 **************************/
2220
2221 r13 = _mm256_mul_ps(rsq13,rinv13);
2222 r13 = _mm256_andnot_ps(dummy_mask,r13);
2223
2224 /* EWALD ELECTROSTATICS */
2225
2226 /* Analytical PME correction */
2227 zeta2 = _mm256_mul_ps(beta2,rsq13);
2228 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
2229 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2230 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2231 felec = _mm256_mul_ps(qq13,felec);
2232
2233 fscal = felec;
2234
2235 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2236
2237 /* Calculate temporary vectorial force */
2238 tx = _mm256_mul_ps(fscal,dx13);
2239 ty = _mm256_mul_ps(fscal,dy13);
2240 tz = _mm256_mul_ps(fscal,dz13);
2241
2242 /* Update vectorial force */
2243 fix1 = _mm256_add_ps(fix1,tx);
2244 fiy1 = _mm256_add_ps(fiy1,ty);
2245 fiz1 = _mm256_add_ps(fiz1,tz);
2246
2247 fjx3 = _mm256_add_ps(fjx3,tx);
2248 fjy3 = _mm256_add_ps(fjy3,ty);
2249 fjz3 = _mm256_add_ps(fjz3,tz);
2250
2251 /**************************
2252 * CALCULATE INTERACTIONS *
2253 **************************/
2254
2255 r21 = _mm256_mul_ps(rsq21,rinv21);
2256 r21 = _mm256_andnot_ps(dummy_mask,r21);
2257
2258 /* EWALD ELECTROSTATICS */
2259
2260 /* Analytical PME correction */
2261 zeta2 = _mm256_mul_ps(beta2,rsq21);
2262 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2263 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2264 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2265 felec = _mm256_mul_ps(qq21,felec);
2266
2267 fscal = felec;
2268
2269 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2270
2271 /* Calculate temporary vectorial force */
2272 tx = _mm256_mul_ps(fscal,dx21);
2273 ty = _mm256_mul_ps(fscal,dy21);
2274 tz = _mm256_mul_ps(fscal,dz21);
2275
2276 /* Update vectorial force */
2277 fix2 = _mm256_add_ps(fix2,tx);
2278 fiy2 = _mm256_add_ps(fiy2,ty);
2279 fiz2 = _mm256_add_ps(fiz2,tz);
2280
2281 fjx1 = _mm256_add_ps(fjx1,tx);
2282 fjy1 = _mm256_add_ps(fjy1,ty);
2283 fjz1 = _mm256_add_ps(fjz1,tz);
2284
2285 /**************************
2286 * CALCULATE INTERACTIONS *
2287 **************************/
2288
2289 r22 = _mm256_mul_ps(rsq22,rinv22);
2290 r22 = _mm256_andnot_ps(dummy_mask,r22);
2291
2292 /* EWALD ELECTROSTATICS */
2293
2294 /* Analytical PME correction */
2295 zeta2 = _mm256_mul_ps(beta2,rsq22);
2296 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2297 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2298 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2299 felec = _mm256_mul_ps(qq22,felec);
2300
2301 fscal = felec;
2302
2303 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2304
2305 /* Calculate temporary vectorial force */
2306 tx = _mm256_mul_ps(fscal,dx22);
2307 ty = _mm256_mul_ps(fscal,dy22);
2308 tz = _mm256_mul_ps(fscal,dz22);
2309
2310 /* Update vectorial force */
2311 fix2 = _mm256_add_ps(fix2,tx);
2312 fiy2 = _mm256_add_ps(fiy2,ty);
2313 fiz2 = _mm256_add_ps(fiz2,tz);
2314
2315 fjx2 = _mm256_add_ps(fjx2,tx);
2316 fjy2 = _mm256_add_ps(fjy2,ty);
2317 fjz2 = _mm256_add_ps(fjz2,tz);
2318
2319 /**************************
2320 * CALCULATE INTERACTIONS *
2321 **************************/
2322
2323 r23 = _mm256_mul_ps(rsq23,rinv23);
2324 r23 = _mm256_andnot_ps(dummy_mask,r23);
2325
2326 /* EWALD ELECTROSTATICS */
2327
2328 /* Analytical PME correction */
2329 zeta2 = _mm256_mul_ps(beta2,rsq23);
2330 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2331 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2332 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2333 felec = _mm256_mul_ps(qq23,felec);
2334
2335 fscal = felec;
2336
2337 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2338
2339 /* Calculate temporary vectorial force */
2340 tx = _mm256_mul_ps(fscal,dx23);
2341 ty = _mm256_mul_ps(fscal,dy23);
2342 tz = _mm256_mul_ps(fscal,dz23);
2343
2344 /* Update vectorial force */
2345 fix2 = _mm256_add_ps(fix2,tx);
2346 fiy2 = _mm256_add_ps(fiy2,ty);
2347 fiz2 = _mm256_add_ps(fiz2,tz);
2348
2349 fjx3 = _mm256_add_ps(fjx3,tx);
2350 fjy3 = _mm256_add_ps(fjy3,ty);
2351 fjz3 = _mm256_add_ps(fjz3,tz);
2352
2353 /**************************
2354 * CALCULATE INTERACTIONS *
2355 **************************/
2356
2357 r31 = _mm256_mul_ps(rsq31,rinv31);
2358 r31 = _mm256_andnot_ps(dummy_mask,r31);
2359
2360 /* EWALD ELECTROSTATICS */
2361
2362 /* Analytical PME correction */
2363 zeta2 = _mm256_mul_ps(beta2,rsq31);
2364 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2365 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2366 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2367 felec = _mm256_mul_ps(qq31,felec);
2368
2369 fscal = felec;
2370
2371 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2372
2373 /* Calculate temporary vectorial force */
2374 tx = _mm256_mul_ps(fscal,dx31);
2375 ty = _mm256_mul_ps(fscal,dy31);
2376 tz = _mm256_mul_ps(fscal,dz31);
2377
2378 /* Update vectorial force */
2379 fix3 = _mm256_add_ps(fix3,tx);
2380 fiy3 = _mm256_add_ps(fiy3,ty);
2381 fiz3 = _mm256_add_ps(fiz3,tz);
2382
2383 fjx1 = _mm256_add_ps(fjx1,tx);
2384 fjy1 = _mm256_add_ps(fjy1,ty);
2385 fjz1 = _mm256_add_ps(fjz1,tz);
2386
2387 /**************************
2388 * CALCULATE INTERACTIONS *
2389 **************************/
2390
2391 r32 = _mm256_mul_ps(rsq32,rinv32);
2392 r32 = _mm256_andnot_ps(dummy_mask,r32);
2393
2394 /* EWALD ELECTROSTATICS */
2395
2396 /* Analytical PME correction */
2397 zeta2 = _mm256_mul_ps(beta2,rsq32);
2398 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2399 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2400 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2401 felec = _mm256_mul_ps(qq32,felec);
2402
2403 fscal = felec;
2404
2405 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2406
2407 /* Calculate temporary vectorial force */
2408 tx = _mm256_mul_ps(fscal,dx32);
2409 ty = _mm256_mul_ps(fscal,dy32);
2410 tz = _mm256_mul_ps(fscal,dz32);
2411
2412 /* Update vectorial force */
2413 fix3 = _mm256_add_ps(fix3,tx);
2414 fiy3 = _mm256_add_ps(fiy3,ty);
2415 fiz3 = _mm256_add_ps(fiz3,tz);
2416
2417 fjx2 = _mm256_add_ps(fjx2,tx);
2418 fjy2 = _mm256_add_ps(fjy2,ty);
2419 fjz2 = _mm256_add_ps(fjz2,tz);
2420
2421 /**************************
2422 * CALCULATE INTERACTIONS *
2423 **************************/
2424
2425 r33 = _mm256_mul_ps(rsq33,rinv33);
2426 r33 = _mm256_andnot_ps(dummy_mask,r33);
2427
2428 /* EWALD ELECTROSTATICS */
2429
2430 /* Analytical PME correction */
2431 zeta2 = _mm256_mul_ps(beta2,rsq33);
2432 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2433 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2434 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2435 felec = _mm256_mul_ps(qq33,felec);
2436
2437 fscal = felec;
2438
2439 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2440
2441 /* Calculate temporary vectorial force */
2442 tx = _mm256_mul_ps(fscal,dx33);
2443 ty = _mm256_mul_ps(fscal,dy33);
2444 tz = _mm256_mul_ps(fscal,dz33);
2445
2446 /* Update vectorial force */
2447 fix3 = _mm256_add_ps(fix3,tx);
2448 fiy3 = _mm256_add_ps(fiy3,ty);
2449 fiz3 = _mm256_add_ps(fiz3,tz);
2450
2451 fjx3 = _mm256_add_ps(fjx3,tx);
2452 fjy3 = _mm256_add_ps(fjy3,ty);
2453 fjz3 = _mm256_add_ps(fjz3,tz);
2454
2455 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2456 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2457 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2458 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2459 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2460 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2461 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2462 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2463
2464 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2465 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2466 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2467
2468 /* Inner loop uses 563 flops */
2469 }
2470
2471 /* End of innermost loop */
2472
2473 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2474 f+i_coord_offset,fshift+i_shift_offset);
2475
2476 /* Increment number of inner iterations */
2477 inneriter += j_index_end - j_index_start;
2478
2479 /* Outer loop uses 24 flops */
2480 }
2481
2482 /* Increment number of outer iterations */
2483 outeriter += nri;
2484
2485 /* Update outer/inner flops */
2486
2487 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*563);
2488 }
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