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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_avx_256_single / nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_avx_256_single.c
blobfe1975369d572dbcba5aeb315f44fa88c2f05d6d
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
8 *
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
13 *
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
18 *
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
34 */
35 /*
36 * Note: this file was generated by the GROMACS 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_ElecCSTab_VdwCSTab_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
56 */
57 void
58 nb_kernel_ElecCSTab_VdwCSTab_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 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
97 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
99 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
101 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
113 real *charge;
114 int nvdwtype;
115 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
116 int *vdwtype;
117 real *vdwparam;
118 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
119 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
120 __m256i vfitab;
121 __m128i vfitab_lo,vfitab_hi;
122 __m128i ifour = _mm_set1_epi32(4);
123 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
124 real *vftab;
125 __m256 dummy_mask,cutoff_mask;
126 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
127 __m256 one = _mm256_set1_ps(1.0);
128 __m256 two = _mm256_set1_ps(2.0);
129 x = xx[0];
130 f = ff[0];
131
132 nri = nlist->nri;
133 iinr = nlist->iinr;
134 jindex = nlist->jindex;
135 jjnr = nlist->jjnr;
136 shiftidx = nlist->shift;
137 gid = nlist->gid;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_ps(fr->epsfac);
141 charge = mdatoms->chargeA;
142 nvdwtype = fr->ntype;
143 vdwparam = fr->nbfp;
144 vdwtype = mdatoms->typeA;
145
146 vftab = kernel_data->table_elec_vdw->data;
147 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
148
149 /* Setup water-specific parameters */
150 inr = nlist->iinr[0];
151 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
152 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
153 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
154 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
155
156 jq1 = _mm256_set1_ps(charge[inr+1]);
157 jq2 = _mm256_set1_ps(charge[inr+2]);
158 jq3 = _mm256_set1_ps(charge[inr+3]);
159 vdwjidx0A = 2*vdwtype[inr+0];
160 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
161 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
162 qq11 = _mm256_mul_ps(iq1,jq1);
163 qq12 = _mm256_mul_ps(iq1,jq2);
164 qq13 = _mm256_mul_ps(iq1,jq3);
165 qq21 = _mm256_mul_ps(iq2,jq1);
166 qq22 = _mm256_mul_ps(iq2,jq2);
167 qq23 = _mm256_mul_ps(iq2,jq3);
168 qq31 = _mm256_mul_ps(iq3,jq1);
169 qq32 = _mm256_mul_ps(iq3,jq2);
170 qq33 = _mm256_mul_ps(iq3,jq3);
171
172 /* Avoid stupid compiler warnings */
173 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
174 j_coord_offsetA = 0;
175 j_coord_offsetB = 0;
176 j_coord_offsetC = 0;
177 j_coord_offsetD = 0;
178 j_coord_offsetE = 0;
179 j_coord_offsetF = 0;
180 j_coord_offsetG = 0;
181 j_coord_offsetH = 0;
182
183 outeriter = 0;
184 inneriter = 0;
185
186 for(iidx=0;iidx<4*DIM;iidx++)
187 {
188 scratch[iidx] = 0.0;
189 }
190
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
193 {
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
196
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
200
201 /* Get outer coordinate index */
202 inr = iinr[iidx];
203 i_coord_offset = DIM*inr;
204
205 /* Load i particle coords and add shift vector */
206 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
208
209 fix0 = _mm256_setzero_ps();
210 fiy0 = _mm256_setzero_ps();
211 fiz0 = _mm256_setzero_ps();
212 fix1 = _mm256_setzero_ps();
213 fiy1 = _mm256_setzero_ps();
214 fiz1 = _mm256_setzero_ps();
215 fix2 = _mm256_setzero_ps();
216 fiy2 = _mm256_setzero_ps();
217 fiz2 = _mm256_setzero_ps();
218 fix3 = _mm256_setzero_ps();
219 fiy3 = _mm256_setzero_ps();
220 fiz3 = _mm256_setzero_ps();
221
222 /* Reset potential sums */
223 velecsum = _mm256_setzero_ps();
224 vvdwsum = _mm256_setzero_ps();
225
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
228 {
229
230 /* Get j neighbor index, and coordinate index */
231 jnrA = jjnr[jidx];
232 jnrB = jjnr[jidx+1];
233 jnrC = jjnr[jidx+2];
234 jnrD = jjnr[jidx+3];
235 jnrE = jjnr[jidx+4];
236 jnrF = jjnr[jidx+5];
237 jnrG = jjnr[jidx+6];
238 jnrH = jjnr[jidx+7];
239 j_coord_offsetA = DIM*jnrA;
240 j_coord_offsetB = DIM*jnrB;
241 j_coord_offsetC = DIM*jnrC;
242 j_coord_offsetD = DIM*jnrD;
243 j_coord_offsetE = DIM*jnrE;
244 j_coord_offsetF = DIM*jnrF;
245 j_coord_offsetG = DIM*jnrG;
246 j_coord_offsetH = DIM*jnrH;
247
248 /* load j atom coordinates */
249 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
250 x+j_coord_offsetC,x+j_coord_offsetD,
251 x+j_coord_offsetE,x+j_coord_offsetF,
252 x+j_coord_offsetG,x+j_coord_offsetH,
253 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
254 &jy2,&jz2,&jx3,&jy3,&jz3);
255
256 /* Calculate displacement vector */
257 dx00 = _mm256_sub_ps(ix0,jx0);
258 dy00 = _mm256_sub_ps(iy0,jy0);
259 dz00 = _mm256_sub_ps(iz0,jz0);
260 dx11 = _mm256_sub_ps(ix1,jx1);
261 dy11 = _mm256_sub_ps(iy1,jy1);
262 dz11 = _mm256_sub_ps(iz1,jz1);
263 dx12 = _mm256_sub_ps(ix1,jx2);
264 dy12 = _mm256_sub_ps(iy1,jy2);
265 dz12 = _mm256_sub_ps(iz1,jz2);
266 dx13 = _mm256_sub_ps(ix1,jx3);
267 dy13 = _mm256_sub_ps(iy1,jy3);
268 dz13 = _mm256_sub_ps(iz1,jz3);
269 dx21 = _mm256_sub_ps(ix2,jx1);
270 dy21 = _mm256_sub_ps(iy2,jy1);
271 dz21 = _mm256_sub_ps(iz2,jz1);
272 dx22 = _mm256_sub_ps(ix2,jx2);
273 dy22 = _mm256_sub_ps(iy2,jy2);
274 dz22 = _mm256_sub_ps(iz2,jz2);
275 dx23 = _mm256_sub_ps(ix2,jx3);
276 dy23 = _mm256_sub_ps(iy2,jy3);
277 dz23 = _mm256_sub_ps(iz2,jz3);
278 dx31 = _mm256_sub_ps(ix3,jx1);
279 dy31 = _mm256_sub_ps(iy3,jy1);
280 dz31 = _mm256_sub_ps(iz3,jz1);
281 dx32 = _mm256_sub_ps(ix3,jx2);
282 dy32 = _mm256_sub_ps(iy3,jy2);
283 dz32 = _mm256_sub_ps(iz3,jz2);
284 dx33 = _mm256_sub_ps(ix3,jx3);
285 dy33 = _mm256_sub_ps(iy3,jy3);
286 dz33 = _mm256_sub_ps(iz3,jz3);
287
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
290 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
291 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
292 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
293 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
294 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
295 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
296 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
297 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
298 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
299
300 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
301 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
302 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
303 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
304 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
305 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
306 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
307 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
308 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
309 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
310
311 fjx0 = _mm256_setzero_ps();
312 fjy0 = _mm256_setzero_ps();
313 fjz0 = _mm256_setzero_ps();
314 fjx1 = _mm256_setzero_ps();
315 fjy1 = _mm256_setzero_ps();
316 fjz1 = _mm256_setzero_ps();
317 fjx2 = _mm256_setzero_ps();
318 fjy2 = _mm256_setzero_ps();
319 fjz2 = _mm256_setzero_ps();
320 fjx3 = _mm256_setzero_ps();
321 fjy3 = _mm256_setzero_ps();
322 fjz3 = _mm256_setzero_ps();
323
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
327
328 r00 = _mm256_mul_ps(rsq00,rinv00);
329
330 /* Calculate table index by multiplying r with table scale and truncate to integer */
331 rt = _mm256_mul_ps(r00,vftabscale);
332 vfitab = _mm256_cvttps_epi32(rt);
333 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
334 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
335 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
336 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
337 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
338 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
339
340 /* CUBIC SPLINE TABLE DISPERSION */
341 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
342 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
343 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
344 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
345 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
346 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
347 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
348 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
349 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
350 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
351 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
352 Heps = _mm256_mul_ps(vfeps,H);
353 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
354 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
355 vvdw6 = _mm256_mul_ps(c6_00,VV);
356 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
357 fvdw6 = _mm256_mul_ps(c6_00,FF);
358
359 /* CUBIC SPLINE TABLE REPULSION */
360 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
361 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
362 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
363 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
364 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
365 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
366 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
367 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
368 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
369 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
370 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
371 Heps = _mm256_mul_ps(vfeps,H);
372 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
373 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
374 vvdw12 = _mm256_mul_ps(c12_00,VV);
375 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
376 fvdw12 = _mm256_mul_ps(c12_00,FF);
377 vvdw = _mm256_add_ps(vvdw12,vvdw6);
378 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
379
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
382
383 fscal = fvdw;
384
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_ps(fscal,dx00);
387 ty = _mm256_mul_ps(fscal,dy00);
388 tz = _mm256_mul_ps(fscal,dz00);
389
390 /* Update vectorial force */
391 fix0 = _mm256_add_ps(fix0,tx);
392 fiy0 = _mm256_add_ps(fiy0,ty);
393 fiz0 = _mm256_add_ps(fiz0,tz);
394
395 fjx0 = _mm256_add_ps(fjx0,tx);
396 fjy0 = _mm256_add_ps(fjy0,ty);
397 fjz0 = _mm256_add_ps(fjz0,tz);
398
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
402
403 r11 = _mm256_mul_ps(rsq11,rinv11);
404
405 /* Calculate table index by multiplying r with table scale and truncate to integer */
406 rt = _mm256_mul_ps(r11,vftabscale);
407 vfitab = _mm256_cvttps_epi32(rt);
408 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
409 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
410 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
411 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
412 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
413 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
414
415 /* CUBIC SPLINE TABLE ELECTROSTATICS */
416 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
417 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
418 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
419 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
420 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
421 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
422 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
423 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
424 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
425 Heps = _mm256_mul_ps(vfeps,H);
426 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
427 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
428 velec = _mm256_mul_ps(qq11,VV);
429 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
430 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
431
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm256_add_ps(velecsum,velec);
434
435 fscal = felec;
436
437 /* Calculate temporary vectorial force */
438 tx = _mm256_mul_ps(fscal,dx11);
439 ty = _mm256_mul_ps(fscal,dy11);
440 tz = _mm256_mul_ps(fscal,dz11);
441
442 /* Update vectorial force */
443 fix1 = _mm256_add_ps(fix1,tx);
444 fiy1 = _mm256_add_ps(fiy1,ty);
445 fiz1 = _mm256_add_ps(fiz1,tz);
446
447 fjx1 = _mm256_add_ps(fjx1,tx);
448 fjy1 = _mm256_add_ps(fjy1,ty);
449 fjz1 = _mm256_add_ps(fjz1,tz);
450
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
454
455 r12 = _mm256_mul_ps(rsq12,rinv12);
456
457 /* Calculate table index by multiplying r with table scale and truncate to integer */
458 rt = _mm256_mul_ps(r12,vftabscale);
459 vfitab = _mm256_cvttps_epi32(rt);
460 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
461 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
462 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
463 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
464 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
465 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
466
467 /* CUBIC SPLINE TABLE ELECTROSTATICS */
468 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
469 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
470 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
471 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
472 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
473 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
474 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
475 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
476 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
477 Heps = _mm256_mul_ps(vfeps,H);
478 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
479 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
480 velec = _mm256_mul_ps(qq12,VV);
481 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
482 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
483
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm256_add_ps(velecsum,velec);
486
487 fscal = felec;
488
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_ps(fscal,dx12);
491 ty = _mm256_mul_ps(fscal,dy12);
492 tz = _mm256_mul_ps(fscal,dz12);
493
494 /* Update vectorial force */
495 fix1 = _mm256_add_ps(fix1,tx);
496 fiy1 = _mm256_add_ps(fiy1,ty);
497 fiz1 = _mm256_add_ps(fiz1,tz);
498
499 fjx2 = _mm256_add_ps(fjx2,tx);
500 fjy2 = _mm256_add_ps(fjy2,ty);
501 fjz2 = _mm256_add_ps(fjz2,tz);
502
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
506
507 r13 = _mm256_mul_ps(rsq13,rinv13);
508
509 /* Calculate table index by multiplying r with table scale and truncate to integer */
510 rt = _mm256_mul_ps(r13,vftabscale);
511 vfitab = _mm256_cvttps_epi32(rt);
512 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
513 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
514 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
515 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
516 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
517 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
518
519 /* CUBIC SPLINE TABLE ELECTROSTATICS */
520 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
521 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
522 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
523 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
524 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
525 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
526 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
527 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
528 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
529 Heps = _mm256_mul_ps(vfeps,H);
530 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
531 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
532 velec = _mm256_mul_ps(qq13,VV);
533 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
534 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
535
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm256_add_ps(velecsum,velec);
538
539 fscal = felec;
540
541 /* Calculate temporary vectorial force */
542 tx = _mm256_mul_ps(fscal,dx13);
543 ty = _mm256_mul_ps(fscal,dy13);
544 tz = _mm256_mul_ps(fscal,dz13);
545
546 /* Update vectorial force */
547 fix1 = _mm256_add_ps(fix1,tx);
548 fiy1 = _mm256_add_ps(fiy1,ty);
549 fiz1 = _mm256_add_ps(fiz1,tz);
550
551 fjx3 = _mm256_add_ps(fjx3,tx);
552 fjy3 = _mm256_add_ps(fjy3,ty);
553 fjz3 = _mm256_add_ps(fjz3,tz);
554
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
558
559 r21 = _mm256_mul_ps(rsq21,rinv21);
560
561 /* Calculate table index by multiplying r with table scale and truncate to integer */
562 rt = _mm256_mul_ps(r21,vftabscale);
563 vfitab = _mm256_cvttps_epi32(rt);
564 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
565 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
566 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
567 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
568 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
569 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
570
571 /* CUBIC SPLINE TABLE ELECTROSTATICS */
572 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
573 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
574 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
575 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
576 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
577 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
578 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
579 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
580 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
581 Heps = _mm256_mul_ps(vfeps,H);
582 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
583 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
584 velec = _mm256_mul_ps(qq21,VV);
585 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
586 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
587
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velecsum = _mm256_add_ps(velecsum,velec);
590
591 fscal = felec;
592
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_ps(fscal,dx21);
595 ty = _mm256_mul_ps(fscal,dy21);
596 tz = _mm256_mul_ps(fscal,dz21);
597
598 /* Update vectorial force */
599 fix2 = _mm256_add_ps(fix2,tx);
600 fiy2 = _mm256_add_ps(fiy2,ty);
601 fiz2 = _mm256_add_ps(fiz2,tz);
602
603 fjx1 = _mm256_add_ps(fjx1,tx);
604 fjy1 = _mm256_add_ps(fjy1,ty);
605 fjz1 = _mm256_add_ps(fjz1,tz);
606
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
610
611 r22 = _mm256_mul_ps(rsq22,rinv22);
612
613 /* Calculate table index by multiplying r with table scale and truncate to integer */
614 rt = _mm256_mul_ps(r22,vftabscale);
615 vfitab = _mm256_cvttps_epi32(rt);
616 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
617 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
618 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
619 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
620 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
621 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
622
623 /* CUBIC SPLINE TABLE ELECTROSTATICS */
624 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
625 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
626 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
627 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
628 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
629 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
630 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
631 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
632 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
633 Heps = _mm256_mul_ps(vfeps,H);
634 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
635 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
636 velec = _mm256_mul_ps(qq22,VV);
637 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
638 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
639
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velecsum = _mm256_add_ps(velecsum,velec);
642
643 fscal = felec;
644
645 /* Calculate temporary vectorial force */
646 tx = _mm256_mul_ps(fscal,dx22);
647 ty = _mm256_mul_ps(fscal,dy22);
648 tz = _mm256_mul_ps(fscal,dz22);
649
650 /* Update vectorial force */
651 fix2 = _mm256_add_ps(fix2,tx);
652 fiy2 = _mm256_add_ps(fiy2,ty);
653 fiz2 = _mm256_add_ps(fiz2,tz);
654
655 fjx2 = _mm256_add_ps(fjx2,tx);
656 fjy2 = _mm256_add_ps(fjy2,ty);
657 fjz2 = _mm256_add_ps(fjz2,tz);
658
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
662
663 r23 = _mm256_mul_ps(rsq23,rinv23);
664
665 /* Calculate table index by multiplying r with table scale and truncate to integer */
666 rt = _mm256_mul_ps(r23,vftabscale);
667 vfitab = _mm256_cvttps_epi32(rt);
668 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
669 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
670 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
671 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
672 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
673 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
674
675 /* CUBIC SPLINE TABLE ELECTROSTATICS */
676 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
677 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
678 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
679 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
680 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
681 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
682 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
683 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
684 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
685 Heps = _mm256_mul_ps(vfeps,H);
686 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
687 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
688 velec = _mm256_mul_ps(qq23,VV);
689 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
690 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
691
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velecsum = _mm256_add_ps(velecsum,velec);
694
695 fscal = felec;
696
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_ps(fscal,dx23);
699 ty = _mm256_mul_ps(fscal,dy23);
700 tz = _mm256_mul_ps(fscal,dz23);
701
702 /* Update vectorial force */
703 fix2 = _mm256_add_ps(fix2,tx);
704 fiy2 = _mm256_add_ps(fiy2,ty);
705 fiz2 = _mm256_add_ps(fiz2,tz);
706
707 fjx3 = _mm256_add_ps(fjx3,tx);
708 fjy3 = _mm256_add_ps(fjy3,ty);
709 fjz3 = _mm256_add_ps(fjz3,tz);
710
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
714
715 r31 = _mm256_mul_ps(rsq31,rinv31);
716
717 /* Calculate table index by multiplying r with table scale and truncate to integer */
718 rt = _mm256_mul_ps(r31,vftabscale);
719 vfitab = _mm256_cvttps_epi32(rt);
720 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
721 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
722 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
723 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
724 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
725 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
726
727 /* CUBIC SPLINE TABLE ELECTROSTATICS */
728 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
729 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
730 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
731 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
732 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
733 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
734 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
735 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
736 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
737 Heps = _mm256_mul_ps(vfeps,H);
738 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
739 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
740 velec = _mm256_mul_ps(qq31,VV);
741 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
742 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
743
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velecsum = _mm256_add_ps(velecsum,velec);
746
747 fscal = felec;
748
749 /* Calculate temporary vectorial force */
750 tx = _mm256_mul_ps(fscal,dx31);
751 ty = _mm256_mul_ps(fscal,dy31);
752 tz = _mm256_mul_ps(fscal,dz31);
753
754 /* Update vectorial force */
755 fix3 = _mm256_add_ps(fix3,tx);
756 fiy3 = _mm256_add_ps(fiy3,ty);
757 fiz3 = _mm256_add_ps(fiz3,tz);
758
759 fjx1 = _mm256_add_ps(fjx1,tx);
760 fjy1 = _mm256_add_ps(fjy1,ty);
761 fjz1 = _mm256_add_ps(fjz1,tz);
762
763 /**************************
764 * CALCULATE INTERACTIONS *
765 **************************/
766
767 r32 = _mm256_mul_ps(rsq32,rinv32);
768
769 /* Calculate table index by multiplying r with table scale and truncate to integer */
770 rt = _mm256_mul_ps(r32,vftabscale);
771 vfitab = _mm256_cvttps_epi32(rt);
772 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
773 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
774 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
775 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
776 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
777 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
778
779 /* CUBIC SPLINE TABLE ELECTROSTATICS */
780 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
781 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
782 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
783 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
784 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
785 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
786 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
787 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
788 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
789 Heps = _mm256_mul_ps(vfeps,H);
790 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
791 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
792 velec = _mm256_mul_ps(qq32,VV);
793 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
794 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
795
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velecsum = _mm256_add_ps(velecsum,velec);
798
799 fscal = felec;
800
801 /* Calculate temporary vectorial force */
802 tx = _mm256_mul_ps(fscal,dx32);
803 ty = _mm256_mul_ps(fscal,dy32);
804 tz = _mm256_mul_ps(fscal,dz32);
805
806 /* Update vectorial force */
807 fix3 = _mm256_add_ps(fix3,tx);
808 fiy3 = _mm256_add_ps(fiy3,ty);
809 fiz3 = _mm256_add_ps(fiz3,tz);
810
811 fjx2 = _mm256_add_ps(fjx2,tx);
812 fjy2 = _mm256_add_ps(fjy2,ty);
813 fjz2 = _mm256_add_ps(fjz2,tz);
814
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
818
819 r33 = _mm256_mul_ps(rsq33,rinv33);
820
821 /* Calculate table index by multiplying r with table scale and truncate to integer */
822 rt = _mm256_mul_ps(r33,vftabscale);
823 vfitab = _mm256_cvttps_epi32(rt);
824 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
825 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
826 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
827 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
828 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
829 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
830
831 /* CUBIC SPLINE TABLE ELECTROSTATICS */
832 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
833 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
834 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
835 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
836 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
837 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
838 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
839 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
840 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
841 Heps = _mm256_mul_ps(vfeps,H);
842 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
843 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
844 velec = _mm256_mul_ps(qq33,VV);
845 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
846 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
847
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 velecsum = _mm256_add_ps(velecsum,velec);
850
851 fscal = felec;
852
853 /* Calculate temporary vectorial force */
854 tx = _mm256_mul_ps(fscal,dx33);
855 ty = _mm256_mul_ps(fscal,dy33);
856 tz = _mm256_mul_ps(fscal,dz33);
857
858 /* Update vectorial force */
859 fix3 = _mm256_add_ps(fix3,tx);
860 fiy3 = _mm256_add_ps(fiy3,ty);
861 fiz3 = _mm256_add_ps(fiz3,tz);
862
863 fjx3 = _mm256_add_ps(fjx3,tx);
864 fjy3 = _mm256_add_ps(fjy3,ty);
865 fjz3 = _mm256_add_ps(fjz3,tz);
866
867 fjptrA = f+j_coord_offsetA;
868 fjptrB = f+j_coord_offsetB;
869 fjptrC = f+j_coord_offsetC;
870 fjptrD = f+j_coord_offsetD;
871 fjptrE = f+j_coord_offsetE;
872 fjptrF = f+j_coord_offsetF;
873 fjptrG = f+j_coord_offsetG;
874 fjptrH = f+j_coord_offsetH;
875
876 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
877 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
878 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
879
880 /* Inner loop uses 446 flops */
881 }
882
883 if(jidx<j_index_end)
884 {
885
886 /* Get j neighbor index, and coordinate index */
887 jnrlistA = jjnr[jidx];
888 jnrlistB = jjnr[jidx+1];
889 jnrlistC = jjnr[jidx+2];
890 jnrlistD = jjnr[jidx+3];
891 jnrlistE = jjnr[jidx+4];
892 jnrlistF = jjnr[jidx+5];
893 jnrlistG = jjnr[jidx+6];
894 jnrlistH = jjnr[jidx+7];
895 /* Sign of each element will be negative for non-real atoms.
896 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
897 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
898 */
899 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
900 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
901
902 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
903 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
904 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
905 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
906 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
907 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
908 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
909 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
910 j_coord_offsetA = DIM*jnrA;
911 j_coord_offsetB = DIM*jnrB;
912 j_coord_offsetC = DIM*jnrC;
913 j_coord_offsetD = DIM*jnrD;
914 j_coord_offsetE = DIM*jnrE;
915 j_coord_offsetF = DIM*jnrF;
916 j_coord_offsetG = DIM*jnrG;
917 j_coord_offsetH = DIM*jnrH;
918
919 /* load j atom coordinates */
920 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
921 x+j_coord_offsetC,x+j_coord_offsetD,
922 x+j_coord_offsetE,x+j_coord_offsetF,
923 x+j_coord_offsetG,x+j_coord_offsetH,
924 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
925 &jy2,&jz2,&jx3,&jy3,&jz3);
926
927 /* Calculate displacement vector */
928 dx00 = _mm256_sub_ps(ix0,jx0);
929 dy00 = _mm256_sub_ps(iy0,jy0);
930 dz00 = _mm256_sub_ps(iz0,jz0);
931 dx11 = _mm256_sub_ps(ix1,jx1);
932 dy11 = _mm256_sub_ps(iy1,jy1);
933 dz11 = _mm256_sub_ps(iz1,jz1);
934 dx12 = _mm256_sub_ps(ix1,jx2);
935 dy12 = _mm256_sub_ps(iy1,jy2);
936 dz12 = _mm256_sub_ps(iz1,jz2);
937 dx13 = _mm256_sub_ps(ix1,jx3);
938 dy13 = _mm256_sub_ps(iy1,jy3);
939 dz13 = _mm256_sub_ps(iz1,jz3);
940 dx21 = _mm256_sub_ps(ix2,jx1);
941 dy21 = _mm256_sub_ps(iy2,jy1);
942 dz21 = _mm256_sub_ps(iz2,jz1);
943 dx22 = _mm256_sub_ps(ix2,jx2);
944 dy22 = _mm256_sub_ps(iy2,jy2);
945 dz22 = _mm256_sub_ps(iz2,jz2);
946 dx23 = _mm256_sub_ps(ix2,jx3);
947 dy23 = _mm256_sub_ps(iy2,jy3);
948 dz23 = _mm256_sub_ps(iz2,jz3);
949 dx31 = _mm256_sub_ps(ix3,jx1);
950 dy31 = _mm256_sub_ps(iy3,jy1);
951 dz31 = _mm256_sub_ps(iz3,jz1);
952 dx32 = _mm256_sub_ps(ix3,jx2);
953 dy32 = _mm256_sub_ps(iy3,jy2);
954 dz32 = _mm256_sub_ps(iz3,jz2);
955 dx33 = _mm256_sub_ps(ix3,jx3);
956 dy33 = _mm256_sub_ps(iy3,jy3);
957 dz33 = _mm256_sub_ps(iz3,jz3);
958
959 /* Calculate squared distance and things based on it */
960 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
961 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
962 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
963 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
964 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
965 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
966 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
967 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
968 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
969 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
970
971 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
972 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
973 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
974 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
975 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
976 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
977 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
978 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
979 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
980 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
981
982 fjx0 = _mm256_setzero_ps();
983 fjy0 = _mm256_setzero_ps();
984 fjz0 = _mm256_setzero_ps();
985 fjx1 = _mm256_setzero_ps();
986 fjy1 = _mm256_setzero_ps();
987 fjz1 = _mm256_setzero_ps();
988 fjx2 = _mm256_setzero_ps();
989 fjy2 = _mm256_setzero_ps();
990 fjz2 = _mm256_setzero_ps();
991 fjx3 = _mm256_setzero_ps();
992 fjy3 = _mm256_setzero_ps();
993 fjz3 = _mm256_setzero_ps();
994
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
998
999 r00 = _mm256_mul_ps(rsq00,rinv00);
1000 r00 = _mm256_andnot_ps(dummy_mask,r00);
1001
1002 /* Calculate table index by multiplying r with table scale and truncate to integer */
1003 rt = _mm256_mul_ps(r00,vftabscale);
1004 vfitab = _mm256_cvttps_epi32(rt);
1005 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1006 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1007 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1008 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1009 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1010 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1011
1012 /* CUBIC SPLINE TABLE DISPERSION */
1013 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1014 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1015 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1016 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1017 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1018 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1019 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1020 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1021 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1022 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1023 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1024 Heps = _mm256_mul_ps(vfeps,H);
1025 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1026 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1027 vvdw6 = _mm256_mul_ps(c6_00,VV);
1028 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1029 fvdw6 = _mm256_mul_ps(c6_00,FF);
1030
1031 /* CUBIC SPLINE TABLE REPULSION */
1032 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1033 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1034 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1035 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1036 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1037 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1038 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1039 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1040 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1041 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1042 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1043 Heps = _mm256_mul_ps(vfeps,H);
1044 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1045 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1046 vvdw12 = _mm256_mul_ps(c12_00,VV);
1047 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1048 fvdw12 = _mm256_mul_ps(c12_00,FF);
1049 vvdw = _mm256_add_ps(vvdw12,vvdw6);
1050 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1051
1052 /* Update potential sum for this i atom from the interaction with this j atom. */
1053 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
1054 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
1055
1056 fscal = fvdw;
1057
1058 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1059
1060 /* Calculate temporary vectorial force */
1061 tx = _mm256_mul_ps(fscal,dx00);
1062 ty = _mm256_mul_ps(fscal,dy00);
1063 tz = _mm256_mul_ps(fscal,dz00);
1064
1065 /* Update vectorial force */
1066 fix0 = _mm256_add_ps(fix0,tx);
1067 fiy0 = _mm256_add_ps(fiy0,ty);
1068 fiz0 = _mm256_add_ps(fiz0,tz);
1069
1070 fjx0 = _mm256_add_ps(fjx0,tx);
1071 fjy0 = _mm256_add_ps(fjy0,ty);
1072 fjz0 = _mm256_add_ps(fjz0,tz);
1073
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1077
1078 r11 = _mm256_mul_ps(rsq11,rinv11);
1079 r11 = _mm256_andnot_ps(dummy_mask,r11);
1080
1081 /* Calculate table index by multiplying r with table scale and truncate to integer */
1082 rt = _mm256_mul_ps(r11,vftabscale);
1083 vfitab = _mm256_cvttps_epi32(rt);
1084 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1085 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1086 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1087 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1088 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1089 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1090
1091 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1092 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1093 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1094 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1095 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1096 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1097 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1098 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1099 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1100 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1101 Heps = _mm256_mul_ps(vfeps,H);
1102 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1103 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1104 velec = _mm256_mul_ps(qq11,VV);
1105 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1106 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1107
1108 /* Update potential sum for this i atom from the interaction with this j atom. */
1109 velec = _mm256_andnot_ps(dummy_mask,velec);
1110 velecsum = _mm256_add_ps(velecsum,velec);
1111
1112 fscal = felec;
1113
1114 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1115
1116 /* Calculate temporary vectorial force */
1117 tx = _mm256_mul_ps(fscal,dx11);
1118 ty = _mm256_mul_ps(fscal,dy11);
1119 tz = _mm256_mul_ps(fscal,dz11);
1120
1121 /* Update vectorial force */
1122 fix1 = _mm256_add_ps(fix1,tx);
1123 fiy1 = _mm256_add_ps(fiy1,ty);
1124 fiz1 = _mm256_add_ps(fiz1,tz);
1125
1126 fjx1 = _mm256_add_ps(fjx1,tx);
1127 fjy1 = _mm256_add_ps(fjy1,ty);
1128 fjz1 = _mm256_add_ps(fjz1,tz);
1129
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1133
1134 r12 = _mm256_mul_ps(rsq12,rinv12);
1135 r12 = _mm256_andnot_ps(dummy_mask,r12);
1136
1137 /* Calculate table index by multiplying r with table scale and truncate to integer */
1138 rt = _mm256_mul_ps(r12,vftabscale);
1139 vfitab = _mm256_cvttps_epi32(rt);
1140 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1141 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1142 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1143 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1144 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1145 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1146
1147 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1148 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1149 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1150 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1151 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1152 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1153 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1154 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1155 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1156 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1157 Heps = _mm256_mul_ps(vfeps,H);
1158 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1159 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1160 velec = _mm256_mul_ps(qq12,VV);
1161 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1162 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
1163
1164 /* Update potential sum for this i atom from the interaction with this j atom. */
1165 velec = _mm256_andnot_ps(dummy_mask,velec);
1166 velecsum = _mm256_add_ps(velecsum,velec);
1167
1168 fscal = felec;
1169
1170 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1171
1172 /* Calculate temporary vectorial force */
1173 tx = _mm256_mul_ps(fscal,dx12);
1174 ty = _mm256_mul_ps(fscal,dy12);
1175 tz = _mm256_mul_ps(fscal,dz12);
1176
1177 /* Update vectorial force */
1178 fix1 = _mm256_add_ps(fix1,tx);
1179 fiy1 = _mm256_add_ps(fiy1,ty);
1180 fiz1 = _mm256_add_ps(fiz1,tz);
1181
1182 fjx2 = _mm256_add_ps(fjx2,tx);
1183 fjy2 = _mm256_add_ps(fjy2,ty);
1184 fjz2 = _mm256_add_ps(fjz2,tz);
1185
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1189
1190 r13 = _mm256_mul_ps(rsq13,rinv13);
1191 r13 = _mm256_andnot_ps(dummy_mask,r13);
1192
1193 /* Calculate table index by multiplying r with table scale and truncate to integer */
1194 rt = _mm256_mul_ps(r13,vftabscale);
1195 vfitab = _mm256_cvttps_epi32(rt);
1196 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1197 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1198 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1199 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1200 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1201 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1202
1203 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1204 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1205 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1206 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1207 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1208 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1210 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1212 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1213 Heps = _mm256_mul_ps(vfeps,H);
1214 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1215 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1216 velec = _mm256_mul_ps(qq13,VV);
1217 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1218 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
1219
1220 /* Update potential sum for this i atom from the interaction with this j atom. */
1221 velec = _mm256_andnot_ps(dummy_mask,velec);
1222 velecsum = _mm256_add_ps(velecsum,velec);
1223
1224 fscal = felec;
1225
1226 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1227
1228 /* Calculate temporary vectorial force */
1229 tx = _mm256_mul_ps(fscal,dx13);
1230 ty = _mm256_mul_ps(fscal,dy13);
1231 tz = _mm256_mul_ps(fscal,dz13);
1232
1233 /* Update vectorial force */
1234 fix1 = _mm256_add_ps(fix1,tx);
1235 fiy1 = _mm256_add_ps(fiy1,ty);
1236 fiz1 = _mm256_add_ps(fiz1,tz);
1237
1238 fjx3 = _mm256_add_ps(fjx3,tx);
1239 fjy3 = _mm256_add_ps(fjy3,ty);
1240 fjz3 = _mm256_add_ps(fjz3,tz);
1241
1242 /**************************
1243 * CALCULATE INTERACTIONS *
1244 **************************/
1245
1246 r21 = _mm256_mul_ps(rsq21,rinv21);
1247 r21 = _mm256_andnot_ps(dummy_mask,r21);
1248
1249 /* Calculate table index by multiplying r with table scale and truncate to integer */
1250 rt = _mm256_mul_ps(r21,vftabscale);
1251 vfitab = _mm256_cvttps_epi32(rt);
1252 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1253 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1254 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1255 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1256 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1257 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1258
1259 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1260 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1261 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1262 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1263 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1264 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1265 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1266 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1267 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1268 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1269 Heps = _mm256_mul_ps(vfeps,H);
1270 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1271 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1272 velec = _mm256_mul_ps(qq21,VV);
1273 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1274 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
1275
1276 /* Update potential sum for this i atom from the interaction with this j atom. */
1277 velec = _mm256_andnot_ps(dummy_mask,velec);
1278 velecsum = _mm256_add_ps(velecsum,velec);
1279
1280 fscal = felec;
1281
1282 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1283
1284 /* Calculate temporary vectorial force */
1285 tx = _mm256_mul_ps(fscal,dx21);
1286 ty = _mm256_mul_ps(fscal,dy21);
1287 tz = _mm256_mul_ps(fscal,dz21);
1288
1289 /* Update vectorial force */
1290 fix2 = _mm256_add_ps(fix2,tx);
1291 fiy2 = _mm256_add_ps(fiy2,ty);
1292 fiz2 = _mm256_add_ps(fiz2,tz);
1293
1294 fjx1 = _mm256_add_ps(fjx1,tx);
1295 fjy1 = _mm256_add_ps(fjy1,ty);
1296 fjz1 = _mm256_add_ps(fjz1,tz);
1297
1298 /**************************
1299 * CALCULATE INTERACTIONS *
1300 **************************/
1301
1302 r22 = _mm256_mul_ps(rsq22,rinv22);
1303 r22 = _mm256_andnot_ps(dummy_mask,r22);
1304
1305 /* Calculate table index by multiplying r with table scale and truncate to integer */
1306 rt = _mm256_mul_ps(r22,vftabscale);
1307 vfitab = _mm256_cvttps_epi32(rt);
1308 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1309 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1310 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1311 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1312 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1313 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1314
1315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1316 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1317 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1318 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1319 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1320 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1321 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1322 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1323 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1324 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1325 Heps = _mm256_mul_ps(vfeps,H);
1326 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1327 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1328 velec = _mm256_mul_ps(qq22,VV);
1329 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1330 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
1331
1332 /* Update potential sum for this i atom from the interaction with this j atom. */
1333 velec = _mm256_andnot_ps(dummy_mask,velec);
1334 velecsum = _mm256_add_ps(velecsum,velec);
1335
1336 fscal = felec;
1337
1338 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1339
1340 /* Calculate temporary vectorial force */
1341 tx = _mm256_mul_ps(fscal,dx22);
1342 ty = _mm256_mul_ps(fscal,dy22);
1343 tz = _mm256_mul_ps(fscal,dz22);
1344
1345 /* Update vectorial force */
1346 fix2 = _mm256_add_ps(fix2,tx);
1347 fiy2 = _mm256_add_ps(fiy2,ty);
1348 fiz2 = _mm256_add_ps(fiz2,tz);
1349
1350 fjx2 = _mm256_add_ps(fjx2,tx);
1351 fjy2 = _mm256_add_ps(fjy2,ty);
1352 fjz2 = _mm256_add_ps(fjz2,tz);
1353
1354 /**************************
1355 * CALCULATE INTERACTIONS *
1356 **************************/
1357
1358 r23 = _mm256_mul_ps(rsq23,rinv23);
1359 r23 = _mm256_andnot_ps(dummy_mask,r23);
1360
1361 /* Calculate table index by multiplying r with table scale and truncate to integer */
1362 rt = _mm256_mul_ps(r23,vftabscale);
1363 vfitab = _mm256_cvttps_epi32(rt);
1364 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1365 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1366 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1367 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1368 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1369 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1370
1371 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1372 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1373 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1374 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1375 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1376 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1377 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1378 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1379 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1380 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1381 Heps = _mm256_mul_ps(vfeps,H);
1382 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1383 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1384 velec = _mm256_mul_ps(qq23,VV);
1385 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1386 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
1387
1388 /* Update potential sum for this i atom from the interaction with this j atom. */
1389 velec = _mm256_andnot_ps(dummy_mask,velec);
1390 velecsum = _mm256_add_ps(velecsum,velec);
1391
1392 fscal = felec;
1393
1394 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1395
1396 /* Calculate temporary vectorial force */
1397 tx = _mm256_mul_ps(fscal,dx23);
1398 ty = _mm256_mul_ps(fscal,dy23);
1399 tz = _mm256_mul_ps(fscal,dz23);
1400
1401 /* Update vectorial force */
1402 fix2 = _mm256_add_ps(fix2,tx);
1403 fiy2 = _mm256_add_ps(fiy2,ty);
1404 fiz2 = _mm256_add_ps(fiz2,tz);
1405
1406 fjx3 = _mm256_add_ps(fjx3,tx);
1407 fjy3 = _mm256_add_ps(fjy3,ty);
1408 fjz3 = _mm256_add_ps(fjz3,tz);
1409
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1413
1414 r31 = _mm256_mul_ps(rsq31,rinv31);
1415 r31 = _mm256_andnot_ps(dummy_mask,r31);
1416
1417 /* Calculate table index by multiplying r with table scale and truncate to integer */
1418 rt = _mm256_mul_ps(r31,vftabscale);
1419 vfitab = _mm256_cvttps_epi32(rt);
1420 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1421 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1422 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1423 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1424 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1425 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1426
1427 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1428 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1429 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1430 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1431 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1432 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1433 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1434 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1435 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1436 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1437 Heps = _mm256_mul_ps(vfeps,H);
1438 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1439 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1440 velec = _mm256_mul_ps(qq31,VV);
1441 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1442 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
1443
1444 /* Update potential sum for this i atom from the interaction with this j atom. */
1445 velec = _mm256_andnot_ps(dummy_mask,velec);
1446 velecsum = _mm256_add_ps(velecsum,velec);
1447
1448 fscal = felec;
1449
1450 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1451
1452 /* Calculate temporary vectorial force */
1453 tx = _mm256_mul_ps(fscal,dx31);
1454 ty = _mm256_mul_ps(fscal,dy31);
1455 tz = _mm256_mul_ps(fscal,dz31);
1456
1457 /* Update vectorial force */
1458 fix3 = _mm256_add_ps(fix3,tx);
1459 fiy3 = _mm256_add_ps(fiy3,ty);
1460 fiz3 = _mm256_add_ps(fiz3,tz);
1461
1462 fjx1 = _mm256_add_ps(fjx1,tx);
1463 fjy1 = _mm256_add_ps(fjy1,ty);
1464 fjz1 = _mm256_add_ps(fjz1,tz);
1465
1466 /**************************
1467 * CALCULATE INTERACTIONS *
1468 **************************/
1469
1470 r32 = _mm256_mul_ps(rsq32,rinv32);
1471 r32 = _mm256_andnot_ps(dummy_mask,r32);
1472
1473 /* Calculate table index by multiplying r with table scale and truncate to integer */
1474 rt = _mm256_mul_ps(r32,vftabscale);
1475 vfitab = _mm256_cvttps_epi32(rt);
1476 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1477 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1478 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1479 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1480 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1481 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1482
1483 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1484 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1485 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1486 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1487 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1488 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1489 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1490 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1491 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1492 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1493 Heps = _mm256_mul_ps(vfeps,H);
1494 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1495 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1496 velec = _mm256_mul_ps(qq32,VV);
1497 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1498 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
1499
1500 /* Update potential sum for this i atom from the interaction with this j atom. */
1501 velec = _mm256_andnot_ps(dummy_mask,velec);
1502 velecsum = _mm256_add_ps(velecsum,velec);
1503
1504 fscal = felec;
1505
1506 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1507
1508 /* Calculate temporary vectorial force */
1509 tx = _mm256_mul_ps(fscal,dx32);
1510 ty = _mm256_mul_ps(fscal,dy32);
1511 tz = _mm256_mul_ps(fscal,dz32);
1512
1513 /* Update vectorial force */
1514 fix3 = _mm256_add_ps(fix3,tx);
1515 fiy3 = _mm256_add_ps(fiy3,ty);
1516 fiz3 = _mm256_add_ps(fiz3,tz);
1517
1518 fjx2 = _mm256_add_ps(fjx2,tx);
1519 fjy2 = _mm256_add_ps(fjy2,ty);
1520 fjz2 = _mm256_add_ps(fjz2,tz);
1521
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1525
1526 r33 = _mm256_mul_ps(rsq33,rinv33);
1527 r33 = _mm256_andnot_ps(dummy_mask,r33);
1528
1529 /* Calculate table index by multiplying r with table scale and truncate to integer */
1530 rt = _mm256_mul_ps(r33,vftabscale);
1531 vfitab = _mm256_cvttps_epi32(rt);
1532 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1533 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1534 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1535 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1536 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1537 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1538
1539 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1540 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1541 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1542 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1543 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1544 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1545 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1546 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1547 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1548 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1549 Heps = _mm256_mul_ps(vfeps,H);
1550 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1551 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1552 velec = _mm256_mul_ps(qq33,VV);
1553 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1554 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
1555
1556 /* Update potential sum for this i atom from the interaction with this j atom. */
1557 velec = _mm256_andnot_ps(dummy_mask,velec);
1558 velecsum = _mm256_add_ps(velecsum,velec);
1559
1560 fscal = felec;
1561
1562 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1563
1564 /* Calculate temporary vectorial force */
1565 tx = _mm256_mul_ps(fscal,dx33);
1566 ty = _mm256_mul_ps(fscal,dy33);
1567 tz = _mm256_mul_ps(fscal,dz33);
1568
1569 /* Update vectorial force */
1570 fix3 = _mm256_add_ps(fix3,tx);
1571 fiy3 = _mm256_add_ps(fiy3,ty);
1572 fiz3 = _mm256_add_ps(fiz3,tz);
1573
1574 fjx3 = _mm256_add_ps(fjx3,tx);
1575 fjy3 = _mm256_add_ps(fjy3,ty);
1576 fjz3 = _mm256_add_ps(fjz3,tz);
1577
1578 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1579 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1580 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1581 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1582 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1583 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1584 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1585 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1586
1587 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1588 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1589 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1590
1591 /* Inner loop uses 456 flops */
1592 }
1593
1594 /* End of innermost loop */
1595
1596 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1597 f+i_coord_offset,fshift+i_shift_offset);
1598
1599 ggid = gid[iidx];
1600 /* Update potential energies */
1601 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1602 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1603
1604 /* Increment number of inner iterations */
1605 inneriter += j_index_end - j_index_start;
1606
1607 /* Outer loop uses 26 flops */
1608 }
1609
1610 /* Increment number of outer iterations */
1611 outeriter += nri;
1612
1613 /* Update outer/inner flops */
1614
1615 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*456);
1616 }
1617 /*
1618 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_avx_256_single
1619 * Electrostatics interaction: CubicSplineTable
1620 * VdW interaction: CubicSplineTable
1621 * Geometry: Water4-Water4
1622 * Calculate force/pot: Force
1623 */
1624 void
1625 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_avx_256_single
1626 (t_nblist * gmx_restrict nlist,
1627 rvec * gmx_restrict xx,
1628 rvec * gmx_restrict ff,
1629 t_forcerec * gmx_restrict fr,
1630 t_mdatoms * gmx_restrict mdatoms,
1631 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1632 t_nrnb * gmx_restrict nrnb)
1633 {
1634 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1635 * just 0 for non-waters.
1636 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1637 * jnr indices corresponding to data put in the four positions in the SIMD register.
1638 */
1639 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1640 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1641 int jnrA,jnrB,jnrC,jnrD;
1642 int jnrE,jnrF,jnrG,jnrH;
1643 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1644 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1645 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1646 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1647 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1648 real rcutoff_scalar;
1649 real *shiftvec,*fshift,*x,*f;
1650 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1651 real scratch[4*DIM];
1652 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1653 real * vdwioffsetptr0;
1654 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1655 real * vdwioffsetptr1;
1656 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1657 real * vdwioffsetptr2;
1658 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1659 real * vdwioffsetptr3;
1660 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1661 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1662 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1663 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1664 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1665 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1666 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1667 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1668 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1669 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1670 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1671 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1672 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1673 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1674 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1675 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1676 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1677 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1678 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1679 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1680 real *charge;
1681 int nvdwtype;
1682 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1683 int *vdwtype;
1684 real *vdwparam;
1685 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1686 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1687 __m256i vfitab;
1688 __m128i vfitab_lo,vfitab_hi;
1689 __m128i ifour = _mm_set1_epi32(4);
1690 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1691 real *vftab;
1692 __m256 dummy_mask,cutoff_mask;
1693 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1694 __m256 one = _mm256_set1_ps(1.0);
1695 __m256 two = _mm256_set1_ps(2.0);
1696 x = xx[0];
1697 f = ff[0];
1698
1699 nri = nlist->nri;
1700 iinr = nlist->iinr;
1701 jindex = nlist->jindex;
1702 jjnr = nlist->jjnr;
1703 shiftidx = nlist->shift;
1704 gid = nlist->gid;
1705 shiftvec = fr->shift_vec[0];
1706 fshift = fr->fshift[0];
1707 facel = _mm256_set1_ps(fr->epsfac);
1708 charge = mdatoms->chargeA;
1709 nvdwtype = fr->ntype;
1710 vdwparam = fr->nbfp;
1711 vdwtype = mdatoms->typeA;
1712
1713 vftab = kernel_data->table_elec_vdw->data;
1714 vftabscale = _mm256_set1_ps(kernel_data->table_elec_vdw->scale);
1715
1716 /* Setup water-specific parameters */
1717 inr = nlist->iinr[0];
1718 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1719 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1720 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1721 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1722
1723 jq1 = _mm256_set1_ps(charge[inr+1]);
1724 jq2 = _mm256_set1_ps(charge[inr+2]);
1725 jq3 = _mm256_set1_ps(charge[inr+3]);
1726 vdwjidx0A = 2*vdwtype[inr+0];
1727 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1728 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1729 qq11 = _mm256_mul_ps(iq1,jq1);
1730 qq12 = _mm256_mul_ps(iq1,jq2);
1731 qq13 = _mm256_mul_ps(iq1,jq3);
1732 qq21 = _mm256_mul_ps(iq2,jq1);
1733 qq22 = _mm256_mul_ps(iq2,jq2);
1734 qq23 = _mm256_mul_ps(iq2,jq3);
1735 qq31 = _mm256_mul_ps(iq3,jq1);
1736 qq32 = _mm256_mul_ps(iq3,jq2);
1737 qq33 = _mm256_mul_ps(iq3,jq3);
1738
1739 /* Avoid stupid compiler warnings */
1740 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1741 j_coord_offsetA = 0;
1742 j_coord_offsetB = 0;
1743 j_coord_offsetC = 0;
1744 j_coord_offsetD = 0;
1745 j_coord_offsetE = 0;
1746 j_coord_offsetF = 0;
1747 j_coord_offsetG = 0;
1748 j_coord_offsetH = 0;
1749
1750 outeriter = 0;
1751 inneriter = 0;
1752
1753 for(iidx=0;iidx<4*DIM;iidx++)
1754 {
1755 scratch[iidx] = 0.0;
1756 }
1757
1758 /* Start outer loop over neighborlists */
1759 for(iidx=0; iidx<nri; iidx++)
1760 {
1761 /* Load shift vector for this list */
1762 i_shift_offset = DIM*shiftidx[iidx];
1763
1764 /* Load limits for loop over neighbors */
1765 j_index_start = jindex[iidx];
1766 j_index_end = jindex[iidx+1];
1767
1768 /* Get outer coordinate index */
1769 inr = iinr[iidx];
1770 i_coord_offset = DIM*inr;
1771
1772 /* Load i particle coords and add shift vector */
1773 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1774 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1775
1776 fix0 = _mm256_setzero_ps();
1777 fiy0 = _mm256_setzero_ps();
1778 fiz0 = _mm256_setzero_ps();
1779 fix1 = _mm256_setzero_ps();
1780 fiy1 = _mm256_setzero_ps();
1781 fiz1 = _mm256_setzero_ps();
1782 fix2 = _mm256_setzero_ps();
1783 fiy2 = _mm256_setzero_ps();
1784 fiz2 = _mm256_setzero_ps();
1785 fix3 = _mm256_setzero_ps();
1786 fiy3 = _mm256_setzero_ps();
1787 fiz3 = _mm256_setzero_ps();
1788
1789 /* Start inner kernel loop */
1790 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1791 {
1792
1793 /* Get j neighbor index, and coordinate index */
1794 jnrA = jjnr[jidx];
1795 jnrB = jjnr[jidx+1];
1796 jnrC = jjnr[jidx+2];
1797 jnrD = jjnr[jidx+3];
1798 jnrE = jjnr[jidx+4];
1799 jnrF = jjnr[jidx+5];
1800 jnrG = jjnr[jidx+6];
1801 jnrH = jjnr[jidx+7];
1802 j_coord_offsetA = DIM*jnrA;
1803 j_coord_offsetB = DIM*jnrB;
1804 j_coord_offsetC = DIM*jnrC;
1805 j_coord_offsetD = DIM*jnrD;
1806 j_coord_offsetE = DIM*jnrE;
1807 j_coord_offsetF = DIM*jnrF;
1808 j_coord_offsetG = DIM*jnrG;
1809 j_coord_offsetH = DIM*jnrH;
1810
1811 /* load j atom coordinates */
1812 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1813 x+j_coord_offsetC,x+j_coord_offsetD,
1814 x+j_coord_offsetE,x+j_coord_offsetF,
1815 x+j_coord_offsetG,x+j_coord_offsetH,
1816 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1817 &jy2,&jz2,&jx3,&jy3,&jz3);
1818
1819 /* Calculate displacement vector */
1820 dx00 = _mm256_sub_ps(ix0,jx0);
1821 dy00 = _mm256_sub_ps(iy0,jy0);
1822 dz00 = _mm256_sub_ps(iz0,jz0);
1823 dx11 = _mm256_sub_ps(ix1,jx1);
1824 dy11 = _mm256_sub_ps(iy1,jy1);
1825 dz11 = _mm256_sub_ps(iz1,jz1);
1826 dx12 = _mm256_sub_ps(ix1,jx2);
1827 dy12 = _mm256_sub_ps(iy1,jy2);
1828 dz12 = _mm256_sub_ps(iz1,jz2);
1829 dx13 = _mm256_sub_ps(ix1,jx3);
1830 dy13 = _mm256_sub_ps(iy1,jy3);
1831 dz13 = _mm256_sub_ps(iz1,jz3);
1832 dx21 = _mm256_sub_ps(ix2,jx1);
1833 dy21 = _mm256_sub_ps(iy2,jy1);
1834 dz21 = _mm256_sub_ps(iz2,jz1);
1835 dx22 = _mm256_sub_ps(ix2,jx2);
1836 dy22 = _mm256_sub_ps(iy2,jy2);
1837 dz22 = _mm256_sub_ps(iz2,jz2);
1838 dx23 = _mm256_sub_ps(ix2,jx3);
1839 dy23 = _mm256_sub_ps(iy2,jy3);
1840 dz23 = _mm256_sub_ps(iz2,jz3);
1841 dx31 = _mm256_sub_ps(ix3,jx1);
1842 dy31 = _mm256_sub_ps(iy3,jy1);
1843 dz31 = _mm256_sub_ps(iz3,jz1);
1844 dx32 = _mm256_sub_ps(ix3,jx2);
1845 dy32 = _mm256_sub_ps(iy3,jy2);
1846 dz32 = _mm256_sub_ps(iz3,jz2);
1847 dx33 = _mm256_sub_ps(ix3,jx3);
1848 dy33 = _mm256_sub_ps(iy3,jy3);
1849 dz33 = _mm256_sub_ps(iz3,jz3);
1850
1851 /* Calculate squared distance and things based on it */
1852 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1853 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1854 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1855 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1856 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1857 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1858 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1859 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1860 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1861 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1862
1863 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1864 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1865 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1866 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1867 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1868 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1869 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1870 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1871 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1872 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1873
1874 fjx0 = _mm256_setzero_ps();
1875 fjy0 = _mm256_setzero_ps();
1876 fjz0 = _mm256_setzero_ps();
1877 fjx1 = _mm256_setzero_ps();
1878 fjy1 = _mm256_setzero_ps();
1879 fjz1 = _mm256_setzero_ps();
1880 fjx2 = _mm256_setzero_ps();
1881 fjy2 = _mm256_setzero_ps();
1882 fjz2 = _mm256_setzero_ps();
1883 fjx3 = _mm256_setzero_ps();
1884 fjy3 = _mm256_setzero_ps();
1885 fjz3 = _mm256_setzero_ps();
1886
1887 /**************************
1888 * CALCULATE INTERACTIONS *
1889 **************************/
1890
1891 r00 = _mm256_mul_ps(rsq00,rinv00);
1892
1893 /* Calculate table index by multiplying r with table scale and truncate to integer */
1894 rt = _mm256_mul_ps(r00,vftabscale);
1895 vfitab = _mm256_cvttps_epi32(rt);
1896 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1897 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1898 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1899 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1900 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1901 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1902
1903 /* CUBIC SPLINE TABLE DISPERSION */
1904 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1905 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1906 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1907 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1908 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1909 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1910 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1911 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1912 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1913 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1914 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1915 Heps = _mm256_mul_ps(vfeps,H);
1916 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1917 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1918 fvdw6 = _mm256_mul_ps(c6_00,FF);
1919
1920 /* CUBIC SPLINE TABLE REPULSION */
1921 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1922 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1923 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1924 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1925 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1926 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1927 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1928 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1929 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1930 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1931 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1932 Heps = _mm256_mul_ps(vfeps,H);
1933 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1934 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1935 fvdw12 = _mm256_mul_ps(c12_00,FF);
1936 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1937
1938 fscal = fvdw;
1939
1940 /* Calculate temporary vectorial force */
1941 tx = _mm256_mul_ps(fscal,dx00);
1942 ty = _mm256_mul_ps(fscal,dy00);
1943 tz = _mm256_mul_ps(fscal,dz00);
1944
1945 /* Update vectorial force */
1946 fix0 = _mm256_add_ps(fix0,tx);
1947 fiy0 = _mm256_add_ps(fiy0,ty);
1948 fiz0 = _mm256_add_ps(fiz0,tz);
1949
1950 fjx0 = _mm256_add_ps(fjx0,tx);
1951 fjy0 = _mm256_add_ps(fjy0,ty);
1952 fjz0 = _mm256_add_ps(fjz0,tz);
1953
1954 /**************************
1955 * CALCULATE INTERACTIONS *
1956 **************************/
1957
1958 r11 = _mm256_mul_ps(rsq11,rinv11);
1959
1960 /* Calculate table index by multiplying r with table scale and truncate to integer */
1961 rt = _mm256_mul_ps(r11,vftabscale);
1962 vfitab = _mm256_cvttps_epi32(rt);
1963 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1964 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1965 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1966 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1967 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
1968 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
1969
1970 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1971 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1972 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1973 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1974 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1975 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1976 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1977 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1978 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1979 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1980 Heps = _mm256_mul_ps(vfeps,H);
1981 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1982 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1983 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1984
1985 fscal = felec;
1986
1987 /* Calculate temporary vectorial force */
1988 tx = _mm256_mul_ps(fscal,dx11);
1989 ty = _mm256_mul_ps(fscal,dy11);
1990 tz = _mm256_mul_ps(fscal,dz11);
1991
1992 /* Update vectorial force */
1993 fix1 = _mm256_add_ps(fix1,tx);
1994 fiy1 = _mm256_add_ps(fiy1,ty);
1995 fiz1 = _mm256_add_ps(fiz1,tz);
1996
1997 fjx1 = _mm256_add_ps(fjx1,tx);
1998 fjy1 = _mm256_add_ps(fjy1,ty);
1999 fjz1 = _mm256_add_ps(fjz1,tz);
2000
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2004
2005 r12 = _mm256_mul_ps(rsq12,rinv12);
2006
2007 /* Calculate table index by multiplying r with table scale and truncate to integer */
2008 rt = _mm256_mul_ps(r12,vftabscale);
2009 vfitab = _mm256_cvttps_epi32(rt);
2010 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2011 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2012 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2013 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2014 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2015 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2016
2017 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2018 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2019 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2020 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2021 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2022 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2023 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2024 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2025 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2026 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2027 Heps = _mm256_mul_ps(vfeps,H);
2028 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2029 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2030 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
2031
2032 fscal = felec;
2033
2034 /* Calculate temporary vectorial force */
2035 tx = _mm256_mul_ps(fscal,dx12);
2036 ty = _mm256_mul_ps(fscal,dy12);
2037 tz = _mm256_mul_ps(fscal,dz12);
2038
2039 /* Update vectorial force */
2040 fix1 = _mm256_add_ps(fix1,tx);
2041 fiy1 = _mm256_add_ps(fiy1,ty);
2042 fiz1 = _mm256_add_ps(fiz1,tz);
2043
2044 fjx2 = _mm256_add_ps(fjx2,tx);
2045 fjy2 = _mm256_add_ps(fjy2,ty);
2046 fjz2 = _mm256_add_ps(fjz2,tz);
2047
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2051
2052 r13 = _mm256_mul_ps(rsq13,rinv13);
2053
2054 /* Calculate table index by multiplying r with table scale and truncate to integer */
2055 rt = _mm256_mul_ps(r13,vftabscale);
2056 vfitab = _mm256_cvttps_epi32(rt);
2057 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2058 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2059 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2060 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2061 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2062 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2063
2064 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2065 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2066 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2067 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2068 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2069 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2070 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2071 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2072 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2073 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2074 Heps = _mm256_mul_ps(vfeps,H);
2075 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2076 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2077 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
2078
2079 fscal = felec;
2080
2081 /* Calculate temporary vectorial force */
2082 tx = _mm256_mul_ps(fscal,dx13);
2083 ty = _mm256_mul_ps(fscal,dy13);
2084 tz = _mm256_mul_ps(fscal,dz13);
2085
2086 /* Update vectorial force */
2087 fix1 = _mm256_add_ps(fix1,tx);
2088 fiy1 = _mm256_add_ps(fiy1,ty);
2089 fiz1 = _mm256_add_ps(fiz1,tz);
2090
2091 fjx3 = _mm256_add_ps(fjx3,tx);
2092 fjy3 = _mm256_add_ps(fjy3,ty);
2093 fjz3 = _mm256_add_ps(fjz3,tz);
2094
2095 /**************************
2096 * CALCULATE INTERACTIONS *
2097 **************************/
2098
2099 r21 = _mm256_mul_ps(rsq21,rinv21);
2100
2101 /* Calculate table index by multiplying r with table scale and truncate to integer */
2102 rt = _mm256_mul_ps(r21,vftabscale);
2103 vfitab = _mm256_cvttps_epi32(rt);
2104 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2105 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2106 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2107 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2108 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2109 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2110
2111 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2112 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2113 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2114 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2115 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2116 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2117 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2118 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2119 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2120 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2121 Heps = _mm256_mul_ps(vfeps,H);
2122 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2123 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2124 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2125
2126 fscal = felec;
2127
2128 /* Calculate temporary vectorial force */
2129 tx = _mm256_mul_ps(fscal,dx21);
2130 ty = _mm256_mul_ps(fscal,dy21);
2131 tz = _mm256_mul_ps(fscal,dz21);
2132
2133 /* Update vectorial force */
2134 fix2 = _mm256_add_ps(fix2,tx);
2135 fiy2 = _mm256_add_ps(fiy2,ty);
2136 fiz2 = _mm256_add_ps(fiz2,tz);
2137
2138 fjx1 = _mm256_add_ps(fjx1,tx);
2139 fjy1 = _mm256_add_ps(fjy1,ty);
2140 fjz1 = _mm256_add_ps(fjz1,tz);
2141
2142 /**************************
2143 * CALCULATE INTERACTIONS *
2144 **************************/
2145
2146 r22 = _mm256_mul_ps(rsq22,rinv22);
2147
2148 /* Calculate table index by multiplying r with table scale and truncate to integer */
2149 rt = _mm256_mul_ps(r22,vftabscale);
2150 vfitab = _mm256_cvttps_epi32(rt);
2151 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2152 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2153 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2154 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2155 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2156 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2157
2158 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2159 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2160 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2161 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2162 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2163 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2164 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2165 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2166 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2167 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2168 Heps = _mm256_mul_ps(vfeps,H);
2169 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2170 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2171 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2172
2173 fscal = felec;
2174
2175 /* Calculate temporary vectorial force */
2176 tx = _mm256_mul_ps(fscal,dx22);
2177 ty = _mm256_mul_ps(fscal,dy22);
2178 tz = _mm256_mul_ps(fscal,dz22);
2179
2180 /* Update vectorial force */
2181 fix2 = _mm256_add_ps(fix2,tx);
2182 fiy2 = _mm256_add_ps(fiy2,ty);
2183 fiz2 = _mm256_add_ps(fiz2,tz);
2184
2185 fjx2 = _mm256_add_ps(fjx2,tx);
2186 fjy2 = _mm256_add_ps(fjy2,ty);
2187 fjz2 = _mm256_add_ps(fjz2,tz);
2188
2189 /**************************
2190 * CALCULATE INTERACTIONS *
2191 **************************/
2192
2193 r23 = _mm256_mul_ps(rsq23,rinv23);
2194
2195 /* Calculate table index by multiplying r with table scale and truncate to integer */
2196 rt = _mm256_mul_ps(r23,vftabscale);
2197 vfitab = _mm256_cvttps_epi32(rt);
2198 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2199 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2200 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2201 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2202 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2203 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2204
2205 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2206 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2207 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2208 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2210 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2212 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2213 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2214 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2215 Heps = _mm256_mul_ps(vfeps,H);
2216 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2217 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2218 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
2219
2220 fscal = felec;
2221
2222 /* Calculate temporary vectorial force */
2223 tx = _mm256_mul_ps(fscal,dx23);
2224 ty = _mm256_mul_ps(fscal,dy23);
2225 tz = _mm256_mul_ps(fscal,dz23);
2226
2227 /* Update vectorial force */
2228 fix2 = _mm256_add_ps(fix2,tx);
2229 fiy2 = _mm256_add_ps(fiy2,ty);
2230 fiz2 = _mm256_add_ps(fiz2,tz);
2231
2232 fjx3 = _mm256_add_ps(fjx3,tx);
2233 fjy3 = _mm256_add_ps(fjy3,ty);
2234 fjz3 = _mm256_add_ps(fjz3,tz);
2235
2236 /**************************
2237 * CALCULATE INTERACTIONS *
2238 **************************/
2239
2240 r31 = _mm256_mul_ps(rsq31,rinv31);
2241
2242 /* Calculate table index by multiplying r with table scale and truncate to integer */
2243 rt = _mm256_mul_ps(r31,vftabscale);
2244 vfitab = _mm256_cvttps_epi32(rt);
2245 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2246 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2247 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2248 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2249 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2250 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2251
2252 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2253 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2254 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2255 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2256 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2257 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2258 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2259 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2260 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2261 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2262 Heps = _mm256_mul_ps(vfeps,H);
2263 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2264 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2265 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
2266
2267 fscal = felec;
2268
2269 /* Calculate temporary vectorial force */
2270 tx = _mm256_mul_ps(fscal,dx31);
2271 ty = _mm256_mul_ps(fscal,dy31);
2272 tz = _mm256_mul_ps(fscal,dz31);
2273
2274 /* Update vectorial force */
2275 fix3 = _mm256_add_ps(fix3,tx);
2276 fiy3 = _mm256_add_ps(fiy3,ty);
2277 fiz3 = _mm256_add_ps(fiz3,tz);
2278
2279 fjx1 = _mm256_add_ps(fjx1,tx);
2280 fjy1 = _mm256_add_ps(fjy1,ty);
2281 fjz1 = _mm256_add_ps(fjz1,tz);
2282
2283 /**************************
2284 * CALCULATE INTERACTIONS *
2285 **************************/
2286
2287 r32 = _mm256_mul_ps(rsq32,rinv32);
2288
2289 /* Calculate table index by multiplying r with table scale and truncate to integer */
2290 rt = _mm256_mul_ps(r32,vftabscale);
2291 vfitab = _mm256_cvttps_epi32(rt);
2292 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2293 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2294 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2295 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2296 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2297 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2298
2299 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2300 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2301 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2302 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2304 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2305 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2306 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2308 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2309 Heps = _mm256_mul_ps(vfeps,H);
2310 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2311 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2312 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
2313
2314 fscal = felec;
2315
2316 /* Calculate temporary vectorial force */
2317 tx = _mm256_mul_ps(fscal,dx32);
2318 ty = _mm256_mul_ps(fscal,dy32);
2319 tz = _mm256_mul_ps(fscal,dz32);
2320
2321 /* Update vectorial force */
2322 fix3 = _mm256_add_ps(fix3,tx);
2323 fiy3 = _mm256_add_ps(fiy3,ty);
2324 fiz3 = _mm256_add_ps(fiz3,tz);
2325
2326 fjx2 = _mm256_add_ps(fjx2,tx);
2327 fjy2 = _mm256_add_ps(fjy2,ty);
2328 fjz2 = _mm256_add_ps(fjz2,tz);
2329
2330 /**************************
2331 * CALCULATE INTERACTIONS *
2332 **************************/
2333
2334 r33 = _mm256_mul_ps(rsq33,rinv33);
2335
2336 /* Calculate table index by multiplying r with table scale and truncate to integer */
2337 rt = _mm256_mul_ps(r33,vftabscale);
2338 vfitab = _mm256_cvttps_epi32(rt);
2339 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2340 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2341 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2342 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2343 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2344 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2345
2346 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2347 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2348 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2349 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2350 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2351 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2352 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2353 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2354 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2355 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2356 Heps = _mm256_mul_ps(vfeps,H);
2357 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2358 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2359 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
2360
2361 fscal = felec;
2362
2363 /* Calculate temporary vectorial force */
2364 tx = _mm256_mul_ps(fscal,dx33);
2365 ty = _mm256_mul_ps(fscal,dy33);
2366 tz = _mm256_mul_ps(fscal,dz33);
2367
2368 /* Update vectorial force */
2369 fix3 = _mm256_add_ps(fix3,tx);
2370 fiy3 = _mm256_add_ps(fiy3,ty);
2371 fiz3 = _mm256_add_ps(fiz3,tz);
2372
2373 fjx3 = _mm256_add_ps(fjx3,tx);
2374 fjy3 = _mm256_add_ps(fjy3,ty);
2375 fjz3 = _mm256_add_ps(fjz3,tz);
2376
2377 fjptrA = f+j_coord_offsetA;
2378 fjptrB = f+j_coord_offsetB;
2379 fjptrC = f+j_coord_offsetC;
2380 fjptrD = f+j_coord_offsetD;
2381 fjptrE = f+j_coord_offsetE;
2382 fjptrF = f+j_coord_offsetF;
2383 fjptrG = f+j_coord_offsetG;
2384 fjptrH = f+j_coord_offsetH;
2385
2386 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2387 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2388 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2389
2390 /* Inner loop uses 402 flops */
2391 }
2392
2393 if(jidx<j_index_end)
2394 {
2395
2396 /* Get j neighbor index, and coordinate index */
2397 jnrlistA = jjnr[jidx];
2398 jnrlistB = jjnr[jidx+1];
2399 jnrlistC = jjnr[jidx+2];
2400 jnrlistD = jjnr[jidx+3];
2401 jnrlistE = jjnr[jidx+4];
2402 jnrlistF = jjnr[jidx+5];
2403 jnrlistG = jjnr[jidx+6];
2404 jnrlistH = jjnr[jidx+7];
2405 /* Sign of each element will be negative for non-real atoms.
2406 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2407 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2408 */
2409 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2410 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2411
2412 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2413 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2414 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2415 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2416 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2417 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2418 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2419 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2420 j_coord_offsetA = DIM*jnrA;
2421 j_coord_offsetB = DIM*jnrB;
2422 j_coord_offsetC = DIM*jnrC;
2423 j_coord_offsetD = DIM*jnrD;
2424 j_coord_offsetE = DIM*jnrE;
2425 j_coord_offsetF = DIM*jnrF;
2426 j_coord_offsetG = DIM*jnrG;
2427 j_coord_offsetH = DIM*jnrH;
2428
2429 /* load j atom coordinates */
2430 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2431 x+j_coord_offsetC,x+j_coord_offsetD,
2432 x+j_coord_offsetE,x+j_coord_offsetF,
2433 x+j_coord_offsetG,x+j_coord_offsetH,
2434 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2435 &jy2,&jz2,&jx3,&jy3,&jz3);
2436
2437 /* Calculate displacement vector */
2438 dx00 = _mm256_sub_ps(ix0,jx0);
2439 dy00 = _mm256_sub_ps(iy0,jy0);
2440 dz00 = _mm256_sub_ps(iz0,jz0);
2441 dx11 = _mm256_sub_ps(ix1,jx1);
2442 dy11 = _mm256_sub_ps(iy1,jy1);
2443 dz11 = _mm256_sub_ps(iz1,jz1);
2444 dx12 = _mm256_sub_ps(ix1,jx2);
2445 dy12 = _mm256_sub_ps(iy1,jy2);
2446 dz12 = _mm256_sub_ps(iz1,jz2);
2447 dx13 = _mm256_sub_ps(ix1,jx3);
2448 dy13 = _mm256_sub_ps(iy1,jy3);
2449 dz13 = _mm256_sub_ps(iz1,jz3);
2450 dx21 = _mm256_sub_ps(ix2,jx1);
2451 dy21 = _mm256_sub_ps(iy2,jy1);
2452 dz21 = _mm256_sub_ps(iz2,jz1);
2453 dx22 = _mm256_sub_ps(ix2,jx2);
2454 dy22 = _mm256_sub_ps(iy2,jy2);
2455 dz22 = _mm256_sub_ps(iz2,jz2);
2456 dx23 = _mm256_sub_ps(ix2,jx3);
2457 dy23 = _mm256_sub_ps(iy2,jy3);
2458 dz23 = _mm256_sub_ps(iz2,jz3);
2459 dx31 = _mm256_sub_ps(ix3,jx1);
2460 dy31 = _mm256_sub_ps(iy3,jy1);
2461 dz31 = _mm256_sub_ps(iz3,jz1);
2462 dx32 = _mm256_sub_ps(ix3,jx2);
2463 dy32 = _mm256_sub_ps(iy3,jy2);
2464 dz32 = _mm256_sub_ps(iz3,jz2);
2465 dx33 = _mm256_sub_ps(ix3,jx3);
2466 dy33 = _mm256_sub_ps(iy3,jy3);
2467 dz33 = _mm256_sub_ps(iz3,jz3);
2468
2469 /* Calculate squared distance and things based on it */
2470 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2471 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2472 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2473 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2474 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2475 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2476 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2477 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2478 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2479 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2480
2481 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2482 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2483 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2484 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2485 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2486 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2487 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2488 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2489 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2490 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2491
2492 fjx0 = _mm256_setzero_ps();
2493 fjy0 = _mm256_setzero_ps();
2494 fjz0 = _mm256_setzero_ps();
2495 fjx1 = _mm256_setzero_ps();
2496 fjy1 = _mm256_setzero_ps();
2497 fjz1 = _mm256_setzero_ps();
2498 fjx2 = _mm256_setzero_ps();
2499 fjy2 = _mm256_setzero_ps();
2500 fjz2 = _mm256_setzero_ps();
2501 fjx3 = _mm256_setzero_ps();
2502 fjy3 = _mm256_setzero_ps();
2503 fjz3 = _mm256_setzero_ps();
2504
2505 /**************************
2506 * CALCULATE INTERACTIONS *
2507 **************************/
2508
2509 r00 = _mm256_mul_ps(rsq00,rinv00);
2510 r00 = _mm256_andnot_ps(dummy_mask,r00);
2511
2512 /* Calculate table index by multiplying r with table scale and truncate to integer */
2513 rt = _mm256_mul_ps(r00,vftabscale);
2514 vfitab = _mm256_cvttps_epi32(rt);
2515 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2516 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2517 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2518 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2519 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2520 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2521
2522 /* CUBIC SPLINE TABLE DISPERSION */
2523 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
2524 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
2525 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2526 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2527 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2528 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2529 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2530 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2531 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2532 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2533 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2534 Heps = _mm256_mul_ps(vfeps,H);
2535 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2536 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2537 fvdw6 = _mm256_mul_ps(c6_00,FF);
2538
2539 /* CUBIC SPLINE TABLE REPULSION */
2540 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
2541 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
2542 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2543 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2544 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2545 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2546 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2547 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2548 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2549 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2550 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2551 Heps = _mm256_mul_ps(vfeps,H);
2552 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2553 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2554 fvdw12 = _mm256_mul_ps(c12_00,FF);
2555 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2556
2557 fscal = fvdw;
2558
2559 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2560
2561 /* Calculate temporary vectorial force */
2562 tx = _mm256_mul_ps(fscal,dx00);
2563 ty = _mm256_mul_ps(fscal,dy00);
2564 tz = _mm256_mul_ps(fscal,dz00);
2565
2566 /* Update vectorial force */
2567 fix0 = _mm256_add_ps(fix0,tx);
2568 fiy0 = _mm256_add_ps(fiy0,ty);
2569 fiz0 = _mm256_add_ps(fiz0,tz);
2570
2571 fjx0 = _mm256_add_ps(fjx0,tx);
2572 fjy0 = _mm256_add_ps(fjy0,ty);
2573 fjz0 = _mm256_add_ps(fjz0,tz);
2574
2575 /**************************
2576 * CALCULATE INTERACTIONS *
2577 **************************/
2578
2579 r11 = _mm256_mul_ps(rsq11,rinv11);
2580 r11 = _mm256_andnot_ps(dummy_mask,r11);
2581
2582 /* Calculate table index by multiplying r with table scale and truncate to integer */
2583 rt = _mm256_mul_ps(r11,vftabscale);
2584 vfitab = _mm256_cvttps_epi32(rt);
2585 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2586 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2587 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2588 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2589 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2590 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2591
2592 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2593 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2594 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2595 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2596 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2597 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2598 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2599 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2600 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2601 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2602 Heps = _mm256_mul_ps(vfeps,H);
2603 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2604 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2605 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
2606
2607 fscal = felec;
2608
2609 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2610
2611 /* Calculate temporary vectorial force */
2612 tx = _mm256_mul_ps(fscal,dx11);
2613 ty = _mm256_mul_ps(fscal,dy11);
2614 tz = _mm256_mul_ps(fscal,dz11);
2615
2616 /* Update vectorial force */
2617 fix1 = _mm256_add_ps(fix1,tx);
2618 fiy1 = _mm256_add_ps(fiy1,ty);
2619 fiz1 = _mm256_add_ps(fiz1,tz);
2620
2621 fjx1 = _mm256_add_ps(fjx1,tx);
2622 fjy1 = _mm256_add_ps(fjy1,ty);
2623 fjz1 = _mm256_add_ps(fjz1,tz);
2624
2625 /**************************
2626 * CALCULATE INTERACTIONS *
2627 **************************/
2628
2629 r12 = _mm256_mul_ps(rsq12,rinv12);
2630 r12 = _mm256_andnot_ps(dummy_mask,r12);
2631
2632 /* Calculate table index by multiplying r with table scale and truncate to integer */
2633 rt = _mm256_mul_ps(r12,vftabscale);
2634 vfitab = _mm256_cvttps_epi32(rt);
2635 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2636 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2637 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2638 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2639 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2640 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2641
2642 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2643 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2644 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2645 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2646 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2647 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2648 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2649 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2650 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2651 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2652 Heps = _mm256_mul_ps(vfeps,H);
2653 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2654 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2655 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
2656
2657 fscal = felec;
2658
2659 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2660
2661 /* Calculate temporary vectorial force */
2662 tx = _mm256_mul_ps(fscal,dx12);
2663 ty = _mm256_mul_ps(fscal,dy12);
2664 tz = _mm256_mul_ps(fscal,dz12);
2665
2666 /* Update vectorial force */
2667 fix1 = _mm256_add_ps(fix1,tx);
2668 fiy1 = _mm256_add_ps(fiy1,ty);
2669 fiz1 = _mm256_add_ps(fiz1,tz);
2670
2671 fjx2 = _mm256_add_ps(fjx2,tx);
2672 fjy2 = _mm256_add_ps(fjy2,ty);
2673 fjz2 = _mm256_add_ps(fjz2,tz);
2674
2675 /**************************
2676 * CALCULATE INTERACTIONS *
2677 **************************/
2678
2679 r13 = _mm256_mul_ps(rsq13,rinv13);
2680 r13 = _mm256_andnot_ps(dummy_mask,r13);
2681
2682 /* Calculate table index by multiplying r with table scale and truncate to integer */
2683 rt = _mm256_mul_ps(r13,vftabscale);
2684 vfitab = _mm256_cvttps_epi32(rt);
2685 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2686 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2687 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2688 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2689 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2690 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2691
2692 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2693 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2694 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2695 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2696 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2697 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2698 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2699 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2700 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2701 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2702 Heps = _mm256_mul_ps(vfeps,H);
2703 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2704 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2705 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
2706
2707 fscal = felec;
2708
2709 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2710
2711 /* Calculate temporary vectorial force */
2712 tx = _mm256_mul_ps(fscal,dx13);
2713 ty = _mm256_mul_ps(fscal,dy13);
2714 tz = _mm256_mul_ps(fscal,dz13);
2715
2716 /* Update vectorial force */
2717 fix1 = _mm256_add_ps(fix1,tx);
2718 fiy1 = _mm256_add_ps(fiy1,ty);
2719 fiz1 = _mm256_add_ps(fiz1,tz);
2720
2721 fjx3 = _mm256_add_ps(fjx3,tx);
2722 fjy3 = _mm256_add_ps(fjy3,ty);
2723 fjz3 = _mm256_add_ps(fjz3,tz);
2724
2725 /**************************
2726 * CALCULATE INTERACTIONS *
2727 **************************/
2728
2729 r21 = _mm256_mul_ps(rsq21,rinv21);
2730 r21 = _mm256_andnot_ps(dummy_mask,r21);
2731
2732 /* Calculate table index by multiplying r with table scale and truncate to integer */
2733 rt = _mm256_mul_ps(r21,vftabscale);
2734 vfitab = _mm256_cvttps_epi32(rt);
2735 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2736 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2737 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2738 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2739 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2740 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2741
2742 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2743 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2744 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2745 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2746 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2747 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2748 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2749 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2750 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2751 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2752 Heps = _mm256_mul_ps(vfeps,H);
2753 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2754 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2755 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2756
2757 fscal = felec;
2758
2759 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2760
2761 /* Calculate temporary vectorial force */
2762 tx = _mm256_mul_ps(fscal,dx21);
2763 ty = _mm256_mul_ps(fscal,dy21);
2764 tz = _mm256_mul_ps(fscal,dz21);
2765
2766 /* Update vectorial force */
2767 fix2 = _mm256_add_ps(fix2,tx);
2768 fiy2 = _mm256_add_ps(fiy2,ty);
2769 fiz2 = _mm256_add_ps(fiz2,tz);
2770
2771 fjx1 = _mm256_add_ps(fjx1,tx);
2772 fjy1 = _mm256_add_ps(fjy1,ty);
2773 fjz1 = _mm256_add_ps(fjz1,tz);
2774
2775 /**************************
2776 * CALCULATE INTERACTIONS *
2777 **************************/
2778
2779 r22 = _mm256_mul_ps(rsq22,rinv22);
2780 r22 = _mm256_andnot_ps(dummy_mask,r22);
2781
2782 /* Calculate table index by multiplying r with table scale and truncate to integer */
2783 rt = _mm256_mul_ps(r22,vftabscale);
2784 vfitab = _mm256_cvttps_epi32(rt);
2785 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2786 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2787 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2788 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2789 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2790 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2791
2792 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2793 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2794 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2795 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2797 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2798 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2799 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2800 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2801 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2802 Heps = _mm256_mul_ps(vfeps,H);
2803 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2804 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2805 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2806
2807 fscal = felec;
2808
2809 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2810
2811 /* Calculate temporary vectorial force */
2812 tx = _mm256_mul_ps(fscal,dx22);
2813 ty = _mm256_mul_ps(fscal,dy22);
2814 tz = _mm256_mul_ps(fscal,dz22);
2815
2816 /* Update vectorial force */
2817 fix2 = _mm256_add_ps(fix2,tx);
2818 fiy2 = _mm256_add_ps(fiy2,ty);
2819 fiz2 = _mm256_add_ps(fiz2,tz);
2820
2821 fjx2 = _mm256_add_ps(fjx2,tx);
2822 fjy2 = _mm256_add_ps(fjy2,ty);
2823 fjz2 = _mm256_add_ps(fjz2,tz);
2824
2825 /**************************
2826 * CALCULATE INTERACTIONS *
2827 **************************/
2828
2829 r23 = _mm256_mul_ps(rsq23,rinv23);
2830 r23 = _mm256_andnot_ps(dummy_mask,r23);
2831
2832 /* Calculate table index by multiplying r with table scale and truncate to integer */
2833 rt = _mm256_mul_ps(r23,vftabscale);
2834 vfitab = _mm256_cvttps_epi32(rt);
2835 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2836 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2837 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2838 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2839 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2840 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2841
2842 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2843 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2844 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2845 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2846 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2847 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2848 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2849 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2850 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2851 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2852 Heps = _mm256_mul_ps(vfeps,H);
2853 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2854 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2855 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
2856
2857 fscal = felec;
2858
2859 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2860
2861 /* Calculate temporary vectorial force */
2862 tx = _mm256_mul_ps(fscal,dx23);
2863 ty = _mm256_mul_ps(fscal,dy23);
2864 tz = _mm256_mul_ps(fscal,dz23);
2865
2866 /* Update vectorial force */
2867 fix2 = _mm256_add_ps(fix2,tx);
2868 fiy2 = _mm256_add_ps(fiy2,ty);
2869 fiz2 = _mm256_add_ps(fiz2,tz);
2870
2871 fjx3 = _mm256_add_ps(fjx3,tx);
2872 fjy3 = _mm256_add_ps(fjy3,ty);
2873 fjz3 = _mm256_add_ps(fjz3,tz);
2874
2875 /**************************
2876 * CALCULATE INTERACTIONS *
2877 **************************/
2878
2879 r31 = _mm256_mul_ps(rsq31,rinv31);
2880 r31 = _mm256_andnot_ps(dummy_mask,r31);
2881
2882 /* Calculate table index by multiplying r with table scale and truncate to integer */
2883 rt = _mm256_mul_ps(r31,vftabscale);
2884 vfitab = _mm256_cvttps_epi32(rt);
2885 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2886 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2887 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2888 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2889 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2890 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2891
2892 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2893 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2894 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2895 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2896 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2897 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2898 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2899 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2900 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2901 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2902 Heps = _mm256_mul_ps(vfeps,H);
2903 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2904 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2905 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
2906
2907 fscal = felec;
2908
2909 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2910
2911 /* Calculate temporary vectorial force */
2912 tx = _mm256_mul_ps(fscal,dx31);
2913 ty = _mm256_mul_ps(fscal,dy31);
2914 tz = _mm256_mul_ps(fscal,dz31);
2915
2916 /* Update vectorial force */
2917 fix3 = _mm256_add_ps(fix3,tx);
2918 fiy3 = _mm256_add_ps(fiy3,ty);
2919 fiz3 = _mm256_add_ps(fiz3,tz);
2920
2921 fjx1 = _mm256_add_ps(fjx1,tx);
2922 fjy1 = _mm256_add_ps(fjy1,ty);
2923 fjz1 = _mm256_add_ps(fjz1,tz);
2924
2925 /**************************
2926 * CALCULATE INTERACTIONS *
2927 **************************/
2928
2929 r32 = _mm256_mul_ps(rsq32,rinv32);
2930 r32 = _mm256_andnot_ps(dummy_mask,r32);
2931
2932 /* Calculate table index by multiplying r with table scale and truncate to integer */
2933 rt = _mm256_mul_ps(r32,vftabscale);
2934 vfitab = _mm256_cvttps_epi32(rt);
2935 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2936 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2937 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2938 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2939 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2940 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2941
2942 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2943 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2944 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2945 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2946 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2947 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2948 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2949 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2950 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2951 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2952 Heps = _mm256_mul_ps(vfeps,H);
2953 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2954 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2955 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
2956
2957 fscal = felec;
2958
2959 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2960
2961 /* Calculate temporary vectorial force */
2962 tx = _mm256_mul_ps(fscal,dx32);
2963 ty = _mm256_mul_ps(fscal,dy32);
2964 tz = _mm256_mul_ps(fscal,dz32);
2965
2966 /* Update vectorial force */
2967 fix3 = _mm256_add_ps(fix3,tx);
2968 fiy3 = _mm256_add_ps(fiy3,ty);
2969 fiz3 = _mm256_add_ps(fiz3,tz);
2970
2971 fjx2 = _mm256_add_ps(fjx2,tx);
2972 fjy2 = _mm256_add_ps(fjy2,ty);
2973 fjz2 = _mm256_add_ps(fjz2,tz);
2974
2975 /**************************
2976 * CALCULATE INTERACTIONS *
2977 **************************/
2978
2979 r33 = _mm256_mul_ps(rsq33,rinv33);
2980 r33 = _mm256_andnot_ps(dummy_mask,r33);
2981
2982 /* Calculate table index by multiplying r with table scale and truncate to integer */
2983 rt = _mm256_mul_ps(r33,vftabscale);
2984 vfitab = _mm256_cvttps_epi32(rt);
2985 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2986 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2987 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2988 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2989 vfitab_lo = _mm_slli_epi32(_mm_add_epi32(vfitab_lo,_mm_slli_epi32(vfitab_lo,1)),2);
2990 vfitab_hi = _mm_slli_epi32(_mm_add_epi32(vfitab_hi,_mm_slli_epi32(vfitab_hi,1)),2);
2991
2992 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2993 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2994 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2995 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2996 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2997 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2998 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2999 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
3000 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
3001 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
3002 Heps = _mm256_mul_ps(vfeps,H);
3003 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
3004 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
3005 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
3006
3007 fscal = felec;
3008
3009 fscal = _mm256_andnot_ps(dummy_mask,fscal);
3010
3011 /* Calculate temporary vectorial force */
3012 tx = _mm256_mul_ps(fscal,dx33);
3013 ty = _mm256_mul_ps(fscal,dy33);
3014 tz = _mm256_mul_ps(fscal,dz33);
3015
3016 /* Update vectorial force */
3017 fix3 = _mm256_add_ps(fix3,tx);
3018 fiy3 = _mm256_add_ps(fiy3,ty);
3019 fiz3 = _mm256_add_ps(fiz3,tz);
3020
3021 fjx3 = _mm256_add_ps(fjx3,tx);
3022 fjy3 = _mm256_add_ps(fjy3,ty);
3023 fjz3 = _mm256_add_ps(fjz3,tz);
3024
3025 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
3026 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
3027 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
3028 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
3029 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
3030 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
3031 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
3032 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
3033
3034 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
3035 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
3036 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
3037
3038 /* Inner loop uses 412 flops */
3039 }
3040
3041 /* End of innermost loop */
3042
3043 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
3044 f+i_coord_offset,fshift+i_shift_offset);
3045
3046 /* Increment number of inner iterations */
3047 inneriter += j_index_end - j_index_start;
3048
3049 /* Outer loop uses 24 flops */
3050 }
3051
3052 /* Increment number of outer iterations */
3053 outeriter += nri;
3054
3055 /* Update outer/inner flops */
3056
3057 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*412);
3058 }
The ultimate molecular dynamics simulation package