2 * Note: this file was generated by the Gromacs avx_256_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
83 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
84 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
85 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
86 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
87 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
88 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
90 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
91 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
92 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
93 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
94 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
95 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
96 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
97 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
98 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
105 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
107 __m128i vfitab_lo,vfitab_hi;
108 __m128i ifour = _mm_set1_epi32(4);
109 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
111 __m256 dummy_mask,cutoff_mask;
112 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
113 __m256 one = _mm256_set1_ps(1.0);
114 __m256 two = _mm256_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm256_set1_ps(fr->ic->k_rf);
129 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
130 crf = _mm256_set1_ps(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 vftab = kernel_data->table_vdw->data;
136 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
141 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
142 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 jq1 = _mm256_set1_ps(charge[inr+1]);
146 jq2 = _mm256_set1_ps(charge[inr+2]);
147 jq3 = _mm256_set1_ps(charge[inr+3]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
150 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
151 qq11 = _mm256_mul_ps(iq1,jq1);
152 qq12 = _mm256_mul_ps(iq1,jq2);
153 qq13 = _mm256_mul_ps(iq1,jq3);
154 qq21 = _mm256_mul_ps(iq2,jq1);
155 qq22 = _mm256_mul_ps(iq2,jq2);
156 qq23 = _mm256_mul_ps(iq2,jq3);
157 qq31 = _mm256_mul_ps(iq3,jq1);
158 qq32 = _mm256_mul_ps(iq3,jq2);
159 qq33 = _mm256_mul_ps(iq3,jq3);
161 /* Avoid stupid compiler warnings */
162 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
198 fix0 = _mm256_setzero_ps();
199 fiy0 = _mm256_setzero_ps();
200 fiz0 = _mm256_setzero_ps();
201 fix1 = _mm256_setzero_ps();
202 fiy1 = _mm256_setzero_ps();
203 fiz1 = _mm256_setzero_ps();
204 fix2 = _mm256_setzero_ps();
205 fiy2 = _mm256_setzero_ps();
206 fiz2 = _mm256_setzero_ps();
207 fix3 = _mm256_setzero_ps();
208 fiy3 = _mm256_setzero_ps();
209 fiz3 = _mm256_setzero_ps();
211 /* Reset potential sums */
212 velecsum = _mm256_setzero_ps();
213 vvdwsum = _mm256_setzero_ps();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
219 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
232 j_coord_offsetE = DIM*jnrE;
233 j_coord_offsetF = DIM*jnrF;
234 j_coord_offsetG = DIM*jnrG;
235 j_coord_offsetH = DIM*jnrH;
237 /* load j atom coordinates */
238 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
239 x+j_coord_offsetC,x+j_coord_offsetD,
240 x+j_coord_offsetE,x+j_coord_offsetF,
241 x+j_coord_offsetG,x+j_coord_offsetH,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
243 &jy2,&jz2,&jx3,&jy3,&jz3);
245 /* Calculate displacement vector */
246 dx00 = _mm256_sub_ps(ix0,jx0);
247 dy00 = _mm256_sub_ps(iy0,jy0);
248 dz00 = _mm256_sub_ps(iz0,jz0);
249 dx11 = _mm256_sub_ps(ix1,jx1);
250 dy11 = _mm256_sub_ps(iy1,jy1);
251 dz11 = _mm256_sub_ps(iz1,jz1);
252 dx12 = _mm256_sub_ps(ix1,jx2);
253 dy12 = _mm256_sub_ps(iy1,jy2);
254 dz12 = _mm256_sub_ps(iz1,jz2);
255 dx13 = _mm256_sub_ps(ix1,jx3);
256 dy13 = _mm256_sub_ps(iy1,jy3);
257 dz13 = _mm256_sub_ps(iz1,jz3);
258 dx21 = _mm256_sub_ps(ix2,jx1);
259 dy21 = _mm256_sub_ps(iy2,jy1);
260 dz21 = _mm256_sub_ps(iz2,jz1);
261 dx22 = _mm256_sub_ps(ix2,jx2);
262 dy22 = _mm256_sub_ps(iy2,jy2);
263 dz22 = _mm256_sub_ps(iz2,jz2);
264 dx23 = _mm256_sub_ps(ix2,jx3);
265 dy23 = _mm256_sub_ps(iy2,jy3);
266 dz23 = _mm256_sub_ps(iz2,jz3);
267 dx31 = _mm256_sub_ps(ix3,jx1);
268 dy31 = _mm256_sub_ps(iy3,jy1);
269 dz31 = _mm256_sub_ps(iz3,jz1);
270 dx32 = _mm256_sub_ps(ix3,jx2);
271 dy32 = _mm256_sub_ps(iy3,jy2);
272 dz32 = _mm256_sub_ps(iz3,jz2);
273 dx33 = _mm256_sub_ps(ix3,jx3);
274 dy33 = _mm256_sub_ps(iy3,jy3);
275 dz33 = _mm256_sub_ps(iz3,jz3);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
279 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
280 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
281 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
282 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
283 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
284 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
285 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
286 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
287 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
289 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
290 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
291 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
292 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
293 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
294 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
295 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
296 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
297 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
298 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
300 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
301 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
302 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
303 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
304 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
305 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
306 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
307 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
308 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
310 fjx0 = _mm256_setzero_ps();
311 fjy0 = _mm256_setzero_ps();
312 fjz0 = _mm256_setzero_ps();
313 fjx1 = _mm256_setzero_ps();
314 fjy1 = _mm256_setzero_ps();
315 fjz1 = _mm256_setzero_ps();
316 fjx2 = _mm256_setzero_ps();
317 fjy2 = _mm256_setzero_ps();
318 fjz2 = _mm256_setzero_ps();
319 fjx3 = _mm256_setzero_ps();
320 fjy3 = _mm256_setzero_ps();
321 fjz3 = _mm256_setzero_ps();
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 r00 = _mm256_mul_ps(rsq00,rinv00);
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm256_mul_ps(r00,vftabscale);
331 vfitab = _mm256_cvttps_epi32(rt);
332 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
333 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
334 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
335 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
336 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
337 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
339 /* CUBIC SPLINE TABLE DISPERSION */
340 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
341 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
342 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
343 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
344 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
345 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
346 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
347 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
348 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
349 Heps = _mm256_mul_ps(vfeps,H);
350 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
351 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
352 vvdw6 = _mm256_mul_ps(c6_00,VV);
353 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
354 fvdw6 = _mm256_mul_ps(c6_00,FF);
356 /* CUBIC SPLINE TABLE REPULSION */
357 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
358 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
359 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
360 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
361 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
362 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
363 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
364 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
365 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
366 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
367 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
368 Heps = _mm256_mul_ps(vfeps,H);
369 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
370 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
371 vvdw12 = _mm256_mul_ps(c12_00,VV);
372 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
373 fvdw12 = _mm256_mul_ps(c12_00,FF);
374 vvdw = _mm256_add_ps(vvdw12,vvdw6);
375 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
382 /* Calculate temporary vectorial force */
383 tx = _mm256_mul_ps(fscal,dx00);
384 ty = _mm256_mul_ps(fscal,dy00);
385 tz = _mm256_mul_ps(fscal,dz00);
387 /* Update vectorial force */
388 fix0 = _mm256_add_ps(fix0,tx);
389 fiy0 = _mm256_add_ps(fiy0,ty);
390 fiz0 = _mm256_add_ps(fiz0,tz);
392 fjx0 = _mm256_add_ps(fjx0,tx);
393 fjy0 = _mm256_add_ps(fjy0,ty);
394 fjz0 = _mm256_add_ps(fjz0,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 /* REACTION-FIELD ELECTROSTATICS */
401 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
402 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm256_add_ps(velecsum,velec);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_ps(fscal,dx11);
411 ty = _mm256_mul_ps(fscal,dy11);
412 tz = _mm256_mul_ps(fscal,dz11);
414 /* Update vectorial force */
415 fix1 = _mm256_add_ps(fix1,tx);
416 fiy1 = _mm256_add_ps(fiy1,ty);
417 fiz1 = _mm256_add_ps(fiz1,tz);
419 fjx1 = _mm256_add_ps(fjx1,tx);
420 fjy1 = _mm256_add_ps(fjy1,ty);
421 fjz1 = _mm256_add_ps(fjz1,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 /* REACTION-FIELD ELECTROSTATICS */
428 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
429 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velecsum = _mm256_add_ps(velecsum,velec);
436 /* Calculate temporary vectorial force */
437 tx = _mm256_mul_ps(fscal,dx12);
438 ty = _mm256_mul_ps(fscal,dy12);
439 tz = _mm256_mul_ps(fscal,dz12);
441 /* Update vectorial force */
442 fix1 = _mm256_add_ps(fix1,tx);
443 fiy1 = _mm256_add_ps(fiy1,ty);
444 fiz1 = _mm256_add_ps(fiz1,tz);
446 fjx2 = _mm256_add_ps(fjx2,tx);
447 fjy2 = _mm256_add_ps(fjy2,ty);
448 fjz2 = _mm256_add_ps(fjz2,tz);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 /* REACTION-FIELD ELECTROSTATICS */
455 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
456 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velecsum = _mm256_add_ps(velecsum,velec);
463 /* Calculate temporary vectorial force */
464 tx = _mm256_mul_ps(fscal,dx13);
465 ty = _mm256_mul_ps(fscal,dy13);
466 tz = _mm256_mul_ps(fscal,dz13);
468 /* Update vectorial force */
469 fix1 = _mm256_add_ps(fix1,tx);
470 fiy1 = _mm256_add_ps(fiy1,ty);
471 fiz1 = _mm256_add_ps(fiz1,tz);
473 fjx3 = _mm256_add_ps(fjx3,tx);
474 fjy3 = _mm256_add_ps(fjy3,ty);
475 fjz3 = _mm256_add_ps(fjz3,tz);
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 /* REACTION-FIELD ELECTROSTATICS */
482 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
483 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
485 /* Update potential sum for this i atom from the interaction with this j atom. */
486 velecsum = _mm256_add_ps(velecsum,velec);
490 /* Calculate temporary vectorial force */
491 tx = _mm256_mul_ps(fscal,dx21);
492 ty = _mm256_mul_ps(fscal,dy21);
493 tz = _mm256_mul_ps(fscal,dz21);
495 /* Update vectorial force */
496 fix2 = _mm256_add_ps(fix2,tx);
497 fiy2 = _mm256_add_ps(fiy2,ty);
498 fiz2 = _mm256_add_ps(fiz2,tz);
500 fjx1 = _mm256_add_ps(fjx1,tx);
501 fjy1 = _mm256_add_ps(fjy1,ty);
502 fjz1 = _mm256_add_ps(fjz1,tz);
504 /**************************
505 * CALCULATE INTERACTIONS *
506 **************************/
508 /* REACTION-FIELD ELECTROSTATICS */
509 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
510 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velecsum = _mm256_add_ps(velecsum,velec);
517 /* Calculate temporary vectorial force */
518 tx = _mm256_mul_ps(fscal,dx22);
519 ty = _mm256_mul_ps(fscal,dy22);
520 tz = _mm256_mul_ps(fscal,dz22);
522 /* Update vectorial force */
523 fix2 = _mm256_add_ps(fix2,tx);
524 fiy2 = _mm256_add_ps(fiy2,ty);
525 fiz2 = _mm256_add_ps(fiz2,tz);
527 fjx2 = _mm256_add_ps(fjx2,tx);
528 fjy2 = _mm256_add_ps(fjy2,ty);
529 fjz2 = _mm256_add_ps(fjz2,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
537 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 velecsum = _mm256_add_ps(velecsum,velec);
544 /* Calculate temporary vectorial force */
545 tx = _mm256_mul_ps(fscal,dx23);
546 ty = _mm256_mul_ps(fscal,dy23);
547 tz = _mm256_mul_ps(fscal,dz23);
549 /* Update vectorial force */
550 fix2 = _mm256_add_ps(fix2,tx);
551 fiy2 = _mm256_add_ps(fiy2,ty);
552 fiz2 = _mm256_add_ps(fiz2,tz);
554 fjx3 = _mm256_add_ps(fjx3,tx);
555 fjy3 = _mm256_add_ps(fjy3,ty);
556 fjz3 = _mm256_add_ps(fjz3,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 /* REACTION-FIELD ELECTROSTATICS */
563 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
564 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
566 /* Update potential sum for this i atom from the interaction with this j atom. */
567 velecsum = _mm256_add_ps(velecsum,velec);
571 /* Calculate temporary vectorial force */
572 tx = _mm256_mul_ps(fscal,dx31);
573 ty = _mm256_mul_ps(fscal,dy31);
574 tz = _mm256_mul_ps(fscal,dz31);
576 /* Update vectorial force */
577 fix3 = _mm256_add_ps(fix3,tx);
578 fiy3 = _mm256_add_ps(fiy3,ty);
579 fiz3 = _mm256_add_ps(fiz3,tz);
581 fjx1 = _mm256_add_ps(fjx1,tx);
582 fjy1 = _mm256_add_ps(fjy1,ty);
583 fjz1 = _mm256_add_ps(fjz1,tz);
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 /* REACTION-FIELD ELECTROSTATICS */
590 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
591 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velecsum = _mm256_add_ps(velecsum,velec);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_ps(fscal,dx32);
600 ty = _mm256_mul_ps(fscal,dy32);
601 tz = _mm256_mul_ps(fscal,dz32);
603 /* Update vectorial force */
604 fix3 = _mm256_add_ps(fix3,tx);
605 fiy3 = _mm256_add_ps(fiy3,ty);
606 fiz3 = _mm256_add_ps(fiz3,tz);
608 fjx2 = _mm256_add_ps(fjx2,tx);
609 fjy2 = _mm256_add_ps(fjy2,ty);
610 fjz2 = _mm256_add_ps(fjz2,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 /* REACTION-FIELD ELECTROSTATICS */
617 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
618 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
620 /* Update potential sum for this i atom from the interaction with this j atom. */
621 velecsum = _mm256_add_ps(velecsum,velec);
625 /* Calculate temporary vectorial force */
626 tx = _mm256_mul_ps(fscal,dx33);
627 ty = _mm256_mul_ps(fscal,dy33);
628 tz = _mm256_mul_ps(fscal,dz33);
630 /* Update vectorial force */
631 fix3 = _mm256_add_ps(fix3,tx);
632 fiy3 = _mm256_add_ps(fiy3,ty);
633 fiz3 = _mm256_add_ps(fiz3,tz);
635 fjx3 = _mm256_add_ps(fjx3,tx);
636 fjy3 = _mm256_add_ps(fjy3,ty);
637 fjz3 = _mm256_add_ps(fjz3,tz);
639 fjptrA = f+j_coord_offsetA;
640 fjptrB = f+j_coord_offsetB;
641 fjptrC = f+j_coord_offsetC;
642 fjptrD = f+j_coord_offsetD;
643 fjptrE = f+j_coord_offsetE;
644 fjptrF = f+j_coord_offsetF;
645 fjptrG = f+j_coord_offsetG;
646 fjptrH = f+j_coord_offsetH;
648 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
649 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
650 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
652 /* Inner loop uses 347 flops */
658 /* Get j neighbor index, and coordinate index */
659 jnrlistA = jjnr[jidx];
660 jnrlistB = jjnr[jidx+1];
661 jnrlistC = jjnr[jidx+2];
662 jnrlistD = jjnr[jidx+3];
663 jnrlistE = jjnr[jidx+4];
664 jnrlistF = jjnr[jidx+5];
665 jnrlistG = jjnr[jidx+6];
666 jnrlistH = jjnr[jidx+7];
667 /* Sign of each element will be negative for non-real atoms.
668 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
669 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
671 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
672 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
674 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
675 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
676 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
677 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
678 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
679 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
680 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
681 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
682 j_coord_offsetA = DIM*jnrA;
683 j_coord_offsetB = DIM*jnrB;
684 j_coord_offsetC = DIM*jnrC;
685 j_coord_offsetD = DIM*jnrD;
686 j_coord_offsetE = DIM*jnrE;
687 j_coord_offsetF = DIM*jnrF;
688 j_coord_offsetG = DIM*jnrG;
689 j_coord_offsetH = DIM*jnrH;
691 /* load j atom coordinates */
692 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
693 x+j_coord_offsetC,x+j_coord_offsetD,
694 x+j_coord_offsetE,x+j_coord_offsetF,
695 x+j_coord_offsetG,x+j_coord_offsetH,
696 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
697 &jy2,&jz2,&jx3,&jy3,&jz3);
699 /* Calculate displacement vector */
700 dx00 = _mm256_sub_ps(ix0,jx0);
701 dy00 = _mm256_sub_ps(iy0,jy0);
702 dz00 = _mm256_sub_ps(iz0,jz0);
703 dx11 = _mm256_sub_ps(ix1,jx1);
704 dy11 = _mm256_sub_ps(iy1,jy1);
705 dz11 = _mm256_sub_ps(iz1,jz1);
706 dx12 = _mm256_sub_ps(ix1,jx2);
707 dy12 = _mm256_sub_ps(iy1,jy2);
708 dz12 = _mm256_sub_ps(iz1,jz2);
709 dx13 = _mm256_sub_ps(ix1,jx3);
710 dy13 = _mm256_sub_ps(iy1,jy3);
711 dz13 = _mm256_sub_ps(iz1,jz3);
712 dx21 = _mm256_sub_ps(ix2,jx1);
713 dy21 = _mm256_sub_ps(iy2,jy1);
714 dz21 = _mm256_sub_ps(iz2,jz1);
715 dx22 = _mm256_sub_ps(ix2,jx2);
716 dy22 = _mm256_sub_ps(iy2,jy2);
717 dz22 = _mm256_sub_ps(iz2,jz2);
718 dx23 = _mm256_sub_ps(ix2,jx3);
719 dy23 = _mm256_sub_ps(iy2,jy3);
720 dz23 = _mm256_sub_ps(iz2,jz3);
721 dx31 = _mm256_sub_ps(ix3,jx1);
722 dy31 = _mm256_sub_ps(iy3,jy1);
723 dz31 = _mm256_sub_ps(iz3,jz1);
724 dx32 = _mm256_sub_ps(ix3,jx2);
725 dy32 = _mm256_sub_ps(iy3,jy2);
726 dz32 = _mm256_sub_ps(iz3,jz2);
727 dx33 = _mm256_sub_ps(ix3,jx3);
728 dy33 = _mm256_sub_ps(iy3,jy3);
729 dz33 = _mm256_sub_ps(iz3,jz3);
731 /* Calculate squared distance and things based on it */
732 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
733 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
734 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
735 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
736 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
737 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
738 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
739 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
740 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
741 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
743 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
744 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
745 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
746 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
747 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
748 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
749 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
750 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
751 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
752 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
754 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
755 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
756 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
757 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
758 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
759 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
760 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
761 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
762 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
764 fjx0 = _mm256_setzero_ps();
765 fjy0 = _mm256_setzero_ps();
766 fjz0 = _mm256_setzero_ps();
767 fjx1 = _mm256_setzero_ps();
768 fjy1 = _mm256_setzero_ps();
769 fjz1 = _mm256_setzero_ps();
770 fjx2 = _mm256_setzero_ps();
771 fjy2 = _mm256_setzero_ps();
772 fjz2 = _mm256_setzero_ps();
773 fjx3 = _mm256_setzero_ps();
774 fjy3 = _mm256_setzero_ps();
775 fjz3 = _mm256_setzero_ps();
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 r00 = _mm256_mul_ps(rsq00,rinv00);
782 r00 = _mm256_andnot_ps(dummy_mask,r00);
784 /* Calculate table index by multiplying r with table scale and truncate to integer */
785 rt = _mm256_mul_ps(r00,vftabscale);
786 vfitab = _mm256_cvttps_epi32(rt);
787 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
788 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
789 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
790 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
791 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
792 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
794 /* CUBIC SPLINE TABLE DISPERSION */
795 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
797 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
798 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
799 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
800 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
801 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
802 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
803 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
804 Heps = _mm256_mul_ps(vfeps,H);
805 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
806 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
807 vvdw6 = _mm256_mul_ps(c6_00,VV);
808 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
809 fvdw6 = _mm256_mul_ps(c6_00,FF);
811 /* CUBIC SPLINE TABLE REPULSION */
812 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
813 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
814 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
815 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
816 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
817 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
818 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
819 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
820 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
821 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
822 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
823 Heps = _mm256_mul_ps(vfeps,H);
824 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
825 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
826 vvdw12 = _mm256_mul_ps(c12_00,VV);
827 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
828 fvdw12 = _mm256_mul_ps(c12_00,FF);
829 vvdw = _mm256_add_ps(vvdw12,vvdw6);
830 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
834 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
838 fscal = _mm256_andnot_ps(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm256_mul_ps(fscal,dx00);
842 ty = _mm256_mul_ps(fscal,dy00);
843 tz = _mm256_mul_ps(fscal,dz00);
845 /* Update vectorial force */
846 fix0 = _mm256_add_ps(fix0,tx);
847 fiy0 = _mm256_add_ps(fiy0,ty);
848 fiz0 = _mm256_add_ps(fiz0,tz);
850 fjx0 = _mm256_add_ps(fjx0,tx);
851 fjy0 = _mm256_add_ps(fjy0,ty);
852 fjz0 = _mm256_add_ps(fjz0,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
860 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm256_andnot_ps(dummy_mask,velec);
864 velecsum = _mm256_add_ps(velecsum,velec);
868 fscal = _mm256_andnot_ps(dummy_mask,fscal);
870 /* Calculate temporary vectorial force */
871 tx = _mm256_mul_ps(fscal,dx11);
872 ty = _mm256_mul_ps(fscal,dy11);
873 tz = _mm256_mul_ps(fscal,dz11);
875 /* Update vectorial force */
876 fix1 = _mm256_add_ps(fix1,tx);
877 fiy1 = _mm256_add_ps(fiy1,ty);
878 fiz1 = _mm256_add_ps(fiz1,tz);
880 fjx1 = _mm256_add_ps(fjx1,tx);
881 fjy1 = _mm256_add_ps(fjy1,ty);
882 fjz1 = _mm256_add_ps(fjz1,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 /* REACTION-FIELD ELECTROSTATICS */
889 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
890 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 velec = _mm256_andnot_ps(dummy_mask,velec);
894 velecsum = _mm256_add_ps(velecsum,velec);
898 fscal = _mm256_andnot_ps(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm256_mul_ps(fscal,dx12);
902 ty = _mm256_mul_ps(fscal,dy12);
903 tz = _mm256_mul_ps(fscal,dz12);
905 /* Update vectorial force */
906 fix1 = _mm256_add_ps(fix1,tx);
907 fiy1 = _mm256_add_ps(fiy1,ty);
908 fiz1 = _mm256_add_ps(fiz1,tz);
910 fjx2 = _mm256_add_ps(fjx2,tx);
911 fjy2 = _mm256_add_ps(fjy2,ty);
912 fjz2 = _mm256_add_ps(fjz2,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 /* REACTION-FIELD ELECTROSTATICS */
919 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
920 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm256_andnot_ps(dummy_mask,velec);
924 velecsum = _mm256_add_ps(velecsum,velec);
928 fscal = _mm256_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm256_mul_ps(fscal,dx13);
932 ty = _mm256_mul_ps(fscal,dy13);
933 tz = _mm256_mul_ps(fscal,dz13);
935 /* Update vectorial force */
936 fix1 = _mm256_add_ps(fix1,tx);
937 fiy1 = _mm256_add_ps(fiy1,ty);
938 fiz1 = _mm256_add_ps(fiz1,tz);
940 fjx3 = _mm256_add_ps(fjx3,tx);
941 fjy3 = _mm256_add_ps(fjy3,ty);
942 fjz3 = _mm256_add_ps(fjz3,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 /* REACTION-FIELD ELECTROSTATICS */
949 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
950 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm256_andnot_ps(dummy_mask,velec);
954 velecsum = _mm256_add_ps(velecsum,velec);
958 fscal = _mm256_andnot_ps(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm256_mul_ps(fscal,dx21);
962 ty = _mm256_mul_ps(fscal,dy21);
963 tz = _mm256_mul_ps(fscal,dz21);
965 /* Update vectorial force */
966 fix2 = _mm256_add_ps(fix2,tx);
967 fiy2 = _mm256_add_ps(fiy2,ty);
968 fiz2 = _mm256_add_ps(fiz2,tz);
970 fjx1 = _mm256_add_ps(fjx1,tx);
971 fjy1 = _mm256_add_ps(fjy1,ty);
972 fjz1 = _mm256_add_ps(fjz1,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 /* REACTION-FIELD ELECTROSTATICS */
979 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
980 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm256_andnot_ps(dummy_mask,velec);
984 velecsum = _mm256_add_ps(velecsum,velec);
988 fscal = _mm256_andnot_ps(dummy_mask,fscal);
990 /* Calculate temporary vectorial force */
991 tx = _mm256_mul_ps(fscal,dx22);
992 ty = _mm256_mul_ps(fscal,dy22);
993 tz = _mm256_mul_ps(fscal,dz22);
995 /* Update vectorial force */
996 fix2 = _mm256_add_ps(fix2,tx);
997 fiy2 = _mm256_add_ps(fiy2,ty);
998 fiz2 = _mm256_add_ps(fiz2,tz);
1000 fjx2 = _mm256_add_ps(fjx2,tx);
1001 fjy2 = _mm256_add_ps(fjy2,ty);
1002 fjz2 = _mm256_add_ps(fjz2,tz);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 /* REACTION-FIELD ELECTROSTATICS */
1009 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1010 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm256_andnot_ps(dummy_mask,velec);
1014 velecsum = _mm256_add_ps(velecsum,velec);
1018 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_ps(fscal,dx23);
1022 ty = _mm256_mul_ps(fscal,dy23);
1023 tz = _mm256_mul_ps(fscal,dz23);
1025 /* Update vectorial force */
1026 fix2 = _mm256_add_ps(fix2,tx);
1027 fiy2 = _mm256_add_ps(fiy2,ty);
1028 fiz2 = _mm256_add_ps(fiz2,tz);
1030 fjx3 = _mm256_add_ps(fjx3,tx);
1031 fjy3 = _mm256_add_ps(fjy3,ty);
1032 fjz3 = _mm256_add_ps(fjz3,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 /* REACTION-FIELD ELECTROSTATICS */
1039 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1040 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm256_andnot_ps(dummy_mask,velec);
1044 velecsum = _mm256_add_ps(velecsum,velec);
1048 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_ps(fscal,dx31);
1052 ty = _mm256_mul_ps(fscal,dy31);
1053 tz = _mm256_mul_ps(fscal,dz31);
1055 /* Update vectorial force */
1056 fix3 = _mm256_add_ps(fix3,tx);
1057 fiy3 = _mm256_add_ps(fiy3,ty);
1058 fiz3 = _mm256_add_ps(fiz3,tz);
1060 fjx1 = _mm256_add_ps(fjx1,tx);
1061 fjy1 = _mm256_add_ps(fjy1,ty);
1062 fjz1 = _mm256_add_ps(fjz1,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 /* REACTION-FIELD ELECTROSTATICS */
1069 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1070 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1072 /* Update potential sum for this i atom from the interaction with this j atom. */
1073 velec = _mm256_andnot_ps(dummy_mask,velec);
1074 velecsum = _mm256_add_ps(velecsum,velec);
1078 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm256_mul_ps(fscal,dx32);
1082 ty = _mm256_mul_ps(fscal,dy32);
1083 tz = _mm256_mul_ps(fscal,dz32);
1085 /* Update vectorial force */
1086 fix3 = _mm256_add_ps(fix3,tx);
1087 fiy3 = _mm256_add_ps(fiy3,ty);
1088 fiz3 = _mm256_add_ps(fiz3,tz);
1090 fjx2 = _mm256_add_ps(fjx2,tx);
1091 fjy2 = _mm256_add_ps(fjy2,ty);
1092 fjz2 = _mm256_add_ps(fjz2,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 /* REACTION-FIELD ELECTROSTATICS */
1099 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1100 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1102 /* Update potential sum for this i atom from the interaction with this j atom. */
1103 velec = _mm256_andnot_ps(dummy_mask,velec);
1104 velecsum = _mm256_add_ps(velecsum,velec);
1108 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1110 /* Calculate temporary vectorial force */
1111 tx = _mm256_mul_ps(fscal,dx33);
1112 ty = _mm256_mul_ps(fscal,dy33);
1113 tz = _mm256_mul_ps(fscal,dz33);
1115 /* Update vectorial force */
1116 fix3 = _mm256_add_ps(fix3,tx);
1117 fiy3 = _mm256_add_ps(fiy3,ty);
1118 fiz3 = _mm256_add_ps(fiz3,tz);
1120 fjx3 = _mm256_add_ps(fjx3,tx);
1121 fjy3 = _mm256_add_ps(fjy3,ty);
1122 fjz3 = _mm256_add_ps(fjz3,tz);
1124 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1125 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1126 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1127 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1128 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1129 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1130 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1131 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1133 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1134 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1135 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1137 /* Inner loop uses 348 flops */
1140 /* End of innermost loop */
1142 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1143 f+i_coord_offset,fshift+i_shift_offset);
1146 /* Update potential energies */
1147 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1148 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1150 /* Increment number of inner iterations */
1151 inneriter += j_index_end - j_index_start;
1153 /* Outer loop uses 26 flops */
1156 /* Increment number of outer iterations */
1159 /* Update outer/inner flops */
1161 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1164 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_single
1165 * Electrostatics interaction: ReactionField
1166 * VdW interaction: CubicSplineTable
1167 * Geometry: Water4-Water4
1168 * Calculate force/pot: Force
1171 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_single
1172 (t_nblist * gmx_restrict nlist,
1173 rvec * gmx_restrict xx,
1174 rvec * gmx_restrict ff,
1175 t_forcerec * gmx_restrict fr,
1176 t_mdatoms * gmx_restrict mdatoms,
1177 nb_kernel_data_t * gmx_restrict kernel_data,
1178 t_nrnb * gmx_restrict nrnb)
1180 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1181 * just 0 for non-waters.
1182 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1183 * jnr indices corresponding to data put in the four positions in the SIMD register.
1185 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1186 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1187 int jnrA,jnrB,jnrC,jnrD;
1188 int jnrE,jnrF,jnrG,jnrH;
1189 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1190 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1191 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1192 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1193 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1194 real rcutoff_scalar;
1195 real *shiftvec,*fshift,*x,*f;
1196 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1197 real scratch[4*DIM];
1198 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1199 real * vdwioffsetptr0;
1200 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1201 real * vdwioffsetptr1;
1202 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1203 real * vdwioffsetptr2;
1204 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1205 real * vdwioffsetptr3;
1206 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1207 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1208 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1209 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1210 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1211 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1212 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1213 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1214 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1215 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1216 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1217 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1218 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1219 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1220 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1221 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1222 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1223 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1224 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1225 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1228 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1231 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1232 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1234 __m128i vfitab_lo,vfitab_hi;
1235 __m128i ifour = _mm_set1_epi32(4);
1236 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1238 __m256 dummy_mask,cutoff_mask;
1239 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1240 __m256 one = _mm256_set1_ps(1.0);
1241 __m256 two = _mm256_set1_ps(2.0);
1247 jindex = nlist->jindex;
1249 shiftidx = nlist->shift;
1251 shiftvec = fr->shift_vec[0];
1252 fshift = fr->fshift[0];
1253 facel = _mm256_set1_ps(fr->epsfac);
1254 charge = mdatoms->chargeA;
1255 krf = _mm256_set1_ps(fr->ic->k_rf);
1256 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1257 crf = _mm256_set1_ps(fr->ic->c_rf);
1258 nvdwtype = fr->ntype;
1259 vdwparam = fr->nbfp;
1260 vdwtype = mdatoms->typeA;
1262 vftab = kernel_data->table_vdw->data;
1263 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1265 /* Setup water-specific parameters */
1266 inr = nlist->iinr[0];
1267 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1268 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1269 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1270 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1272 jq1 = _mm256_set1_ps(charge[inr+1]);
1273 jq2 = _mm256_set1_ps(charge[inr+2]);
1274 jq3 = _mm256_set1_ps(charge[inr+3]);
1275 vdwjidx0A = 2*vdwtype[inr+0];
1276 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1277 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1278 qq11 = _mm256_mul_ps(iq1,jq1);
1279 qq12 = _mm256_mul_ps(iq1,jq2);
1280 qq13 = _mm256_mul_ps(iq1,jq3);
1281 qq21 = _mm256_mul_ps(iq2,jq1);
1282 qq22 = _mm256_mul_ps(iq2,jq2);
1283 qq23 = _mm256_mul_ps(iq2,jq3);
1284 qq31 = _mm256_mul_ps(iq3,jq1);
1285 qq32 = _mm256_mul_ps(iq3,jq2);
1286 qq33 = _mm256_mul_ps(iq3,jq3);
1288 /* Avoid stupid compiler warnings */
1289 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1290 j_coord_offsetA = 0;
1291 j_coord_offsetB = 0;
1292 j_coord_offsetC = 0;
1293 j_coord_offsetD = 0;
1294 j_coord_offsetE = 0;
1295 j_coord_offsetF = 0;
1296 j_coord_offsetG = 0;
1297 j_coord_offsetH = 0;
1302 for(iidx=0;iidx<4*DIM;iidx++)
1304 scratch[iidx] = 0.0;
1307 /* Start outer loop over neighborlists */
1308 for(iidx=0; iidx<nri; iidx++)
1310 /* Load shift vector for this list */
1311 i_shift_offset = DIM*shiftidx[iidx];
1313 /* Load limits for loop over neighbors */
1314 j_index_start = jindex[iidx];
1315 j_index_end = jindex[iidx+1];
1317 /* Get outer coordinate index */
1319 i_coord_offset = DIM*inr;
1321 /* Load i particle coords and add shift vector */
1322 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1323 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1325 fix0 = _mm256_setzero_ps();
1326 fiy0 = _mm256_setzero_ps();
1327 fiz0 = _mm256_setzero_ps();
1328 fix1 = _mm256_setzero_ps();
1329 fiy1 = _mm256_setzero_ps();
1330 fiz1 = _mm256_setzero_ps();
1331 fix2 = _mm256_setzero_ps();
1332 fiy2 = _mm256_setzero_ps();
1333 fiz2 = _mm256_setzero_ps();
1334 fix3 = _mm256_setzero_ps();
1335 fiy3 = _mm256_setzero_ps();
1336 fiz3 = _mm256_setzero_ps();
1338 /* Start inner kernel loop */
1339 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1342 /* Get j neighbor index, and coordinate index */
1344 jnrB = jjnr[jidx+1];
1345 jnrC = jjnr[jidx+2];
1346 jnrD = jjnr[jidx+3];
1347 jnrE = jjnr[jidx+4];
1348 jnrF = jjnr[jidx+5];
1349 jnrG = jjnr[jidx+6];
1350 jnrH = jjnr[jidx+7];
1351 j_coord_offsetA = DIM*jnrA;
1352 j_coord_offsetB = DIM*jnrB;
1353 j_coord_offsetC = DIM*jnrC;
1354 j_coord_offsetD = DIM*jnrD;
1355 j_coord_offsetE = DIM*jnrE;
1356 j_coord_offsetF = DIM*jnrF;
1357 j_coord_offsetG = DIM*jnrG;
1358 j_coord_offsetH = DIM*jnrH;
1360 /* load j atom coordinates */
1361 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1362 x+j_coord_offsetC,x+j_coord_offsetD,
1363 x+j_coord_offsetE,x+j_coord_offsetF,
1364 x+j_coord_offsetG,x+j_coord_offsetH,
1365 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1366 &jy2,&jz2,&jx3,&jy3,&jz3);
1368 /* Calculate displacement vector */
1369 dx00 = _mm256_sub_ps(ix0,jx0);
1370 dy00 = _mm256_sub_ps(iy0,jy0);
1371 dz00 = _mm256_sub_ps(iz0,jz0);
1372 dx11 = _mm256_sub_ps(ix1,jx1);
1373 dy11 = _mm256_sub_ps(iy1,jy1);
1374 dz11 = _mm256_sub_ps(iz1,jz1);
1375 dx12 = _mm256_sub_ps(ix1,jx2);
1376 dy12 = _mm256_sub_ps(iy1,jy2);
1377 dz12 = _mm256_sub_ps(iz1,jz2);
1378 dx13 = _mm256_sub_ps(ix1,jx3);
1379 dy13 = _mm256_sub_ps(iy1,jy3);
1380 dz13 = _mm256_sub_ps(iz1,jz3);
1381 dx21 = _mm256_sub_ps(ix2,jx1);
1382 dy21 = _mm256_sub_ps(iy2,jy1);
1383 dz21 = _mm256_sub_ps(iz2,jz1);
1384 dx22 = _mm256_sub_ps(ix2,jx2);
1385 dy22 = _mm256_sub_ps(iy2,jy2);
1386 dz22 = _mm256_sub_ps(iz2,jz2);
1387 dx23 = _mm256_sub_ps(ix2,jx3);
1388 dy23 = _mm256_sub_ps(iy2,jy3);
1389 dz23 = _mm256_sub_ps(iz2,jz3);
1390 dx31 = _mm256_sub_ps(ix3,jx1);
1391 dy31 = _mm256_sub_ps(iy3,jy1);
1392 dz31 = _mm256_sub_ps(iz3,jz1);
1393 dx32 = _mm256_sub_ps(ix3,jx2);
1394 dy32 = _mm256_sub_ps(iy3,jy2);
1395 dz32 = _mm256_sub_ps(iz3,jz2);
1396 dx33 = _mm256_sub_ps(ix3,jx3);
1397 dy33 = _mm256_sub_ps(iy3,jy3);
1398 dz33 = _mm256_sub_ps(iz3,jz3);
1400 /* Calculate squared distance and things based on it */
1401 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1402 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1403 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1404 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1405 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1406 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1407 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1408 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1409 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1410 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1412 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1413 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1414 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1415 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1416 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1417 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1418 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1419 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1420 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1421 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1423 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1424 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1425 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1426 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1427 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1428 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1429 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1430 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1431 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1433 fjx0 = _mm256_setzero_ps();
1434 fjy0 = _mm256_setzero_ps();
1435 fjz0 = _mm256_setzero_ps();
1436 fjx1 = _mm256_setzero_ps();
1437 fjy1 = _mm256_setzero_ps();
1438 fjz1 = _mm256_setzero_ps();
1439 fjx2 = _mm256_setzero_ps();
1440 fjy2 = _mm256_setzero_ps();
1441 fjz2 = _mm256_setzero_ps();
1442 fjx3 = _mm256_setzero_ps();
1443 fjy3 = _mm256_setzero_ps();
1444 fjz3 = _mm256_setzero_ps();
1446 /**************************
1447 * CALCULATE INTERACTIONS *
1448 **************************/
1450 r00 = _mm256_mul_ps(rsq00,rinv00);
1452 /* Calculate table index by multiplying r with table scale and truncate to integer */
1453 rt = _mm256_mul_ps(r00,vftabscale);
1454 vfitab = _mm256_cvttps_epi32(rt);
1455 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1456 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1457 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1458 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1459 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1460 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1462 /* CUBIC SPLINE TABLE DISPERSION */
1463 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1464 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1465 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1466 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1467 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1468 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1469 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1470 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1471 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1472 Heps = _mm256_mul_ps(vfeps,H);
1473 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1474 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1475 fvdw6 = _mm256_mul_ps(c6_00,FF);
1477 /* CUBIC SPLINE TABLE REPULSION */
1478 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1479 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1480 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1481 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1482 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1483 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1484 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1485 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1486 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1487 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1488 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1489 Heps = _mm256_mul_ps(vfeps,H);
1490 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1491 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1492 fvdw12 = _mm256_mul_ps(c12_00,FF);
1493 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1497 /* Calculate temporary vectorial force */
1498 tx = _mm256_mul_ps(fscal,dx00);
1499 ty = _mm256_mul_ps(fscal,dy00);
1500 tz = _mm256_mul_ps(fscal,dz00);
1502 /* Update vectorial force */
1503 fix0 = _mm256_add_ps(fix0,tx);
1504 fiy0 = _mm256_add_ps(fiy0,ty);
1505 fiz0 = _mm256_add_ps(fiz0,tz);
1507 fjx0 = _mm256_add_ps(fjx0,tx);
1508 fjy0 = _mm256_add_ps(fjy0,ty);
1509 fjz0 = _mm256_add_ps(fjz0,tz);
1511 /**************************
1512 * CALCULATE INTERACTIONS *
1513 **************************/
1515 /* REACTION-FIELD ELECTROSTATICS */
1516 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1520 /* Calculate temporary vectorial force */
1521 tx = _mm256_mul_ps(fscal,dx11);
1522 ty = _mm256_mul_ps(fscal,dy11);
1523 tz = _mm256_mul_ps(fscal,dz11);
1525 /* Update vectorial force */
1526 fix1 = _mm256_add_ps(fix1,tx);
1527 fiy1 = _mm256_add_ps(fiy1,ty);
1528 fiz1 = _mm256_add_ps(fiz1,tz);
1530 fjx1 = _mm256_add_ps(fjx1,tx);
1531 fjy1 = _mm256_add_ps(fjy1,ty);
1532 fjz1 = _mm256_add_ps(fjz1,tz);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 /* REACTION-FIELD ELECTROSTATICS */
1539 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1543 /* Calculate temporary vectorial force */
1544 tx = _mm256_mul_ps(fscal,dx12);
1545 ty = _mm256_mul_ps(fscal,dy12);
1546 tz = _mm256_mul_ps(fscal,dz12);
1548 /* Update vectorial force */
1549 fix1 = _mm256_add_ps(fix1,tx);
1550 fiy1 = _mm256_add_ps(fiy1,ty);
1551 fiz1 = _mm256_add_ps(fiz1,tz);
1553 fjx2 = _mm256_add_ps(fjx2,tx);
1554 fjy2 = _mm256_add_ps(fjy2,ty);
1555 fjz2 = _mm256_add_ps(fjz2,tz);
1557 /**************************
1558 * CALCULATE INTERACTIONS *
1559 **************************/
1561 /* REACTION-FIELD ELECTROSTATICS */
1562 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1566 /* Calculate temporary vectorial force */
1567 tx = _mm256_mul_ps(fscal,dx13);
1568 ty = _mm256_mul_ps(fscal,dy13);
1569 tz = _mm256_mul_ps(fscal,dz13);
1571 /* Update vectorial force */
1572 fix1 = _mm256_add_ps(fix1,tx);
1573 fiy1 = _mm256_add_ps(fiy1,ty);
1574 fiz1 = _mm256_add_ps(fiz1,tz);
1576 fjx3 = _mm256_add_ps(fjx3,tx);
1577 fjy3 = _mm256_add_ps(fjy3,ty);
1578 fjz3 = _mm256_add_ps(fjz3,tz);
1580 /**************************
1581 * CALCULATE INTERACTIONS *
1582 **************************/
1584 /* REACTION-FIELD ELECTROSTATICS */
1585 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1589 /* Calculate temporary vectorial force */
1590 tx = _mm256_mul_ps(fscal,dx21);
1591 ty = _mm256_mul_ps(fscal,dy21);
1592 tz = _mm256_mul_ps(fscal,dz21);
1594 /* Update vectorial force */
1595 fix2 = _mm256_add_ps(fix2,tx);
1596 fiy2 = _mm256_add_ps(fiy2,ty);
1597 fiz2 = _mm256_add_ps(fiz2,tz);
1599 fjx1 = _mm256_add_ps(fjx1,tx);
1600 fjy1 = _mm256_add_ps(fjy1,ty);
1601 fjz1 = _mm256_add_ps(fjz1,tz);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 /* REACTION-FIELD ELECTROSTATICS */
1608 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1612 /* Calculate temporary vectorial force */
1613 tx = _mm256_mul_ps(fscal,dx22);
1614 ty = _mm256_mul_ps(fscal,dy22);
1615 tz = _mm256_mul_ps(fscal,dz22);
1617 /* Update vectorial force */
1618 fix2 = _mm256_add_ps(fix2,tx);
1619 fiy2 = _mm256_add_ps(fiy2,ty);
1620 fiz2 = _mm256_add_ps(fiz2,tz);
1622 fjx2 = _mm256_add_ps(fjx2,tx);
1623 fjy2 = _mm256_add_ps(fjy2,ty);
1624 fjz2 = _mm256_add_ps(fjz2,tz);
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 /* REACTION-FIELD ELECTROSTATICS */
1631 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1635 /* Calculate temporary vectorial force */
1636 tx = _mm256_mul_ps(fscal,dx23);
1637 ty = _mm256_mul_ps(fscal,dy23);
1638 tz = _mm256_mul_ps(fscal,dz23);
1640 /* Update vectorial force */
1641 fix2 = _mm256_add_ps(fix2,tx);
1642 fiy2 = _mm256_add_ps(fiy2,ty);
1643 fiz2 = _mm256_add_ps(fiz2,tz);
1645 fjx3 = _mm256_add_ps(fjx3,tx);
1646 fjy3 = _mm256_add_ps(fjy3,ty);
1647 fjz3 = _mm256_add_ps(fjz3,tz);
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 /* REACTION-FIELD ELECTROSTATICS */
1654 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1658 /* Calculate temporary vectorial force */
1659 tx = _mm256_mul_ps(fscal,dx31);
1660 ty = _mm256_mul_ps(fscal,dy31);
1661 tz = _mm256_mul_ps(fscal,dz31);
1663 /* Update vectorial force */
1664 fix3 = _mm256_add_ps(fix3,tx);
1665 fiy3 = _mm256_add_ps(fiy3,ty);
1666 fiz3 = _mm256_add_ps(fiz3,tz);
1668 fjx1 = _mm256_add_ps(fjx1,tx);
1669 fjy1 = _mm256_add_ps(fjy1,ty);
1670 fjz1 = _mm256_add_ps(fjz1,tz);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 /* REACTION-FIELD ELECTROSTATICS */
1677 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1681 /* Calculate temporary vectorial force */
1682 tx = _mm256_mul_ps(fscal,dx32);
1683 ty = _mm256_mul_ps(fscal,dy32);
1684 tz = _mm256_mul_ps(fscal,dz32);
1686 /* Update vectorial force */
1687 fix3 = _mm256_add_ps(fix3,tx);
1688 fiy3 = _mm256_add_ps(fiy3,ty);
1689 fiz3 = _mm256_add_ps(fiz3,tz);
1691 fjx2 = _mm256_add_ps(fjx2,tx);
1692 fjy2 = _mm256_add_ps(fjy2,ty);
1693 fjz2 = _mm256_add_ps(fjz2,tz);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 /* REACTION-FIELD ELECTROSTATICS */
1700 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1704 /* Calculate temporary vectorial force */
1705 tx = _mm256_mul_ps(fscal,dx33);
1706 ty = _mm256_mul_ps(fscal,dy33);
1707 tz = _mm256_mul_ps(fscal,dz33);
1709 /* Update vectorial force */
1710 fix3 = _mm256_add_ps(fix3,tx);
1711 fiy3 = _mm256_add_ps(fiy3,ty);
1712 fiz3 = _mm256_add_ps(fiz3,tz);
1714 fjx3 = _mm256_add_ps(fjx3,tx);
1715 fjy3 = _mm256_add_ps(fjy3,ty);
1716 fjz3 = _mm256_add_ps(fjz3,tz);
1718 fjptrA = f+j_coord_offsetA;
1719 fjptrB = f+j_coord_offsetB;
1720 fjptrC = f+j_coord_offsetC;
1721 fjptrD = f+j_coord_offsetD;
1722 fjptrE = f+j_coord_offsetE;
1723 fjptrF = f+j_coord_offsetF;
1724 fjptrG = f+j_coord_offsetG;
1725 fjptrH = f+j_coord_offsetH;
1727 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1728 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1729 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1731 /* Inner loop uses 294 flops */
1734 if(jidx<j_index_end)
1737 /* Get j neighbor index, and coordinate index */
1738 jnrlistA = jjnr[jidx];
1739 jnrlistB = jjnr[jidx+1];
1740 jnrlistC = jjnr[jidx+2];
1741 jnrlistD = jjnr[jidx+3];
1742 jnrlistE = jjnr[jidx+4];
1743 jnrlistF = jjnr[jidx+5];
1744 jnrlistG = jjnr[jidx+6];
1745 jnrlistH = jjnr[jidx+7];
1746 /* Sign of each element will be negative for non-real atoms.
1747 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1748 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1750 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1751 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1753 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1754 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1755 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1756 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1757 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1758 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1759 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1760 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1761 j_coord_offsetA = DIM*jnrA;
1762 j_coord_offsetB = DIM*jnrB;
1763 j_coord_offsetC = DIM*jnrC;
1764 j_coord_offsetD = DIM*jnrD;
1765 j_coord_offsetE = DIM*jnrE;
1766 j_coord_offsetF = DIM*jnrF;
1767 j_coord_offsetG = DIM*jnrG;
1768 j_coord_offsetH = DIM*jnrH;
1770 /* load j atom coordinates */
1771 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1772 x+j_coord_offsetC,x+j_coord_offsetD,
1773 x+j_coord_offsetE,x+j_coord_offsetF,
1774 x+j_coord_offsetG,x+j_coord_offsetH,
1775 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1776 &jy2,&jz2,&jx3,&jy3,&jz3);
1778 /* Calculate displacement vector */
1779 dx00 = _mm256_sub_ps(ix0,jx0);
1780 dy00 = _mm256_sub_ps(iy0,jy0);
1781 dz00 = _mm256_sub_ps(iz0,jz0);
1782 dx11 = _mm256_sub_ps(ix1,jx1);
1783 dy11 = _mm256_sub_ps(iy1,jy1);
1784 dz11 = _mm256_sub_ps(iz1,jz1);
1785 dx12 = _mm256_sub_ps(ix1,jx2);
1786 dy12 = _mm256_sub_ps(iy1,jy2);
1787 dz12 = _mm256_sub_ps(iz1,jz2);
1788 dx13 = _mm256_sub_ps(ix1,jx3);
1789 dy13 = _mm256_sub_ps(iy1,jy3);
1790 dz13 = _mm256_sub_ps(iz1,jz3);
1791 dx21 = _mm256_sub_ps(ix2,jx1);
1792 dy21 = _mm256_sub_ps(iy2,jy1);
1793 dz21 = _mm256_sub_ps(iz2,jz1);
1794 dx22 = _mm256_sub_ps(ix2,jx2);
1795 dy22 = _mm256_sub_ps(iy2,jy2);
1796 dz22 = _mm256_sub_ps(iz2,jz2);
1797 dx23 = _mm256_sub_ps(ix2,jx3);
1798 dy23 = _mm256_sub_ps(iy2,jy3);
1799 dz23 = _mm256_sub_ps(iz2,jz3);
1800 dx31 = _mm256_sub_ps(ix3,jx1);
1801 dy31 = _mm256_sub_ps(iy3,jy1);
1802 dz31 = _mm256_sub_ps(iz3,jz1);
1803 dx32 = _mm256_sub_ps(ix3,jx2);
1804 dy32 = _mm256_sub_ps(iy3,jy2);
1805 dz32 = _mm256_sub_ps(iz3,jz2);
1806 dx33 = _mm256_sub_ps(ix3,jx3);
1807 dy33 = _mm256_sub_ps(iy3,jy3);
1808 dz33 = _mm256_sub_ps(iz3,jz3);
1810 /* Calculate squared distance and things based on it */
1811 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1812 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1813 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1814 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1815 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1816 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1817 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1818 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1819 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1820 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1822 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1823 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1824 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1825 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1826 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1827 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1828 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1829 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1830 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1831 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1833 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1834 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1835 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1836 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1837 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1838 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1839 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1840 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1841 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1843 fjx0 = _mm256_setzero_ps();
1844 fjy0 = _mm256_setzero_ps();
1845 fjz0 = _mm256_setzero_ps();
1846 fjx1 = _mm256_setzero_ps();
1847 fjy1 = _mm256_setzero_ps();
1848 fjz1 = _mm256_setzero_ps();
1849 fjx2 = _mm256_setzero_ps();
1850 fjy2 = _mm256_setzero_ps();
1851 fjz2 = _mm256_setzero_ps();
1852 fjx3 = _mm256_setzero_ps();
1853 fjy3 = _mm256_setzero_ps();
1854 fjz3 = _mm256_setzero_ps();
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 r00 = _mm256_mul_ps(rsq00,rinv00);
1861 r00 = _mm256_andnot_ps(dummy_mask,r00);
1863 /* Calculate table index by multiplying r with table scale and truncate to integer */
1864 rt = _mm256_mul_ps(r00,vftabscale);
1865 vfitab = _mm256_cvttps_epi32(rt);
1866 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1867 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1868 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1869 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1870 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1871 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1873 /* CUBIC SPLINE TABLE DISPERSION */
1874 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1875 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1876 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1877 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1878 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1879 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1880 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1881 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1882 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1883 Heps = _mm256_mul_ps(vfeps,H);
1884 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1885 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1886 fvdw6 = _mm256_mul_ps(c6_00,FF);
1888 /* CUBIC SPLINE TABLE REPULSION */
1889 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1890 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1891 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1892 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1893 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1894 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1895 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1896 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1897 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1898 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1899 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1900 Heps = _mm256_mul_ps(vfeps,H);
1901 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1902 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1903 fvdw12 = _mm256_mul_ps(c12_00,FF);
1904 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1908 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1910 /* Calculate temporary vectorial force */
1911 tx = _mm256_mul_ps(fscal,dx00);
1912 ty = _mm256_mul_ps(fscal,dy00);
1913 tz = _mm256_mul_ps(fscal,dz00);
1915 /* Update vectorial force */
1916 fix0 = _mm256_add_ps(fix0,tx);
1917 fiy0 = _mm256_add_ps(fiy0,ty);
1918 fiz0 = _mm256_add_ps(fiz0,tz);
1920 fjx0 = _mm256_add_ps(fjx0,tx);
1921 fjy0 = _mm256_add_ps(fjy0,ty);
1922 fjz0 = _mm256_add_ps(fjz0,tz);
1924 /**************************
1925 * CALCULATE INTERACTIONS *
1926 **************************/
1928 /* REACTION-FIELD ELECTROSTATICS */
1929 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1933 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1935 /* Calculate temporary vectorial force */
1936 tx = _mm256_mul_ps(fscal,dx11);
1937 ty = _mm256_mul_ps(fscal,dy11);
1938 tz = _mm256_mul_ps(fscal,dz11);
1940 /* Update vectorial force */
1941 fix1 = _mm256_add_ps(fix1,tx);
1942 fiy1 = _mm256_add_ps(fiy1,ty);
1943 fiz1 = _mm256_add_ps(fiz1,tz);
1945 fjx1 = _mm256_add_ps(fjx1,tx);
1946 fjy1 = _mm256_add_ps(fjy1,ty);
1947 fjz1 = _mm256_add_ps(fjz1,tz);
1949 /**************************
1950 * CALCULATE INTERACTIONS *
1951 **************************/
1953 /* REACTION-FIELD ELECTROSTATICS */
1954 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1958 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1960 /* Calculate temporary vectorial force */
1961 tx = _mm256_mul_ps(fscal,dx12);
1962 ty = _mm256_mul_ps(fscal,dy12);
1963 tz = _mm256_mul_ps(fscal,dz12);
1965 /* Update vectorial force */
1966 fix1 = _mm256_add_ps(fix1,tx);
1967 fiy1 = _mm256_add_ps(fiy1,ty);
1968 fiz1 = _mm256_add_ps(fiz1,tz);
1970 fjx2 = _mm256_add_ps(fjx2,tx);
1971 fjy2 = _mm256_add_ps(fjy2,ty);
1972 fjz2 = _mm256_add_ps(fjz2,tz);
1974 /**************************
1975 * CALCULATE INTERACTIONS *
1976 **************************/
1978 /* REACTION-FIELD ELECTROSTATICS */
1979 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1983 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1985 /* Calculate temporary vectorial force */
1986 tx = _mm256_mul_ps(fscal,dx13);
1987 ty = _mm256_mul_ps(fscal,dy13);
1988 tz = _mm256_mul_ps(fscal,dz13);
1990 /* Update vectorial force */
1991 fix1 = _mm256_add_ps(fix1,tx);
1992 fiy1 = _mm256_add_ps(fiy1,ty);
1993 fiz1 = _mm256_add_ps(fiz1,tz);
1995 fjx3 = _mm256_add_ps(fjx3,tx);
1996 fjy3 = _mm256_add_ps(fjy3,ty);
1997 fjz3 = _mm256_add_ps(fjz3,tz);
1999 /**************************
2000 * CALCULATE INTERACTIONS *
2001 **************************/
2003 /* REACTION-FIELD ELECTROSTATICS */
2004 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2008 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2010 /* Calculate temporary vectorial force */
2011 tx = _mm256_mul_ps(fscal,dx21);
2012 ty = _mm256_mul_ps(fscal,dy21);
2013 tz = _mm256_mul_ps(fscal,dz21);
2015 /* Update vectorial force */
2016 fix2 = _mm256_add_ps(fix2,tx);
2017 fiy2 = _mm256_add_ps(fiy2,ty);
2018 fiz2 = _mm256_add_ps(fiz2,tz);
2020 fjx1 = _mm256_add_ps(fjx1,tx);
2021 fjy1 = _mm256_add_ps(fjy1,ty);
2022 fjz1 = _mm256_add_ps(fjz1,tz);
2024 /**************************
2025 * CALCULATE INTERACTIONS *
2026 **************************/
2028 /* REACTION-FIELD ELECTROSTATICS */
2029 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2033 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2035 /* Calculate temporary vectorial force */
2036 tx = _mm256_mul_ps(fscal,dx22);
2037 ty = _mm256_mul_ps(fscal,dy22);
2038 tz = _mm256_mul_ps(fscal,dz22);
2040 /* Update vectorial force */
2041 fix2 = _mm256_add_ps(fix2,tx);
2042 fiy2 = _mm256_add_ps(fiy2,ty);
2043 fiz2 = _mm256_add_ps(fiz2,tz);
2045 fjx2 = _mm256_add_ps(fjx2,tx);
2046 fjy2 = _mm256_add_ps(fjy2,ty);
2047 fjz2 = _mm256_add_ps(fjz2,tz);
2049 /**************************
2050 * CALCULATE INTERACTIONS *
2051 **************************/
2053 /* REACTION-FIELD ELECTROSTATICS */
2054 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2058 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2060 /* Calculate temporary vectorial force */
2061 tx = _mm256_mul_ps(fscal,dx23);
2062 ty = _mm256_mul_ps(fscal,dy23);
2063 tz = _mm256_mul_ps(fscal,dz23);
2065 /* Update vectorial force */
2066 fix2 = _mm256_add_ps(fix2,tx);
2067 fiy2 = _mm256_add_ps(fiy2,ty);
2068 fiz2 = _mm256_add_ps(fiz2,tz);
2070 fjx3 = _mm256_add_ps(fjx3,tx);
2071 fjy3 = _mm256_add_ps(fjy3,ty);
2072 fjz3 = _mm256_add_ps(fjz3,tz);
2074 /**************************
2075 * CALCULATE INTERACTIONS *
2076 **************************/
2078 /* REACTION-FIELD ELECTROSTATICS */
2079 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2083 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2085 /* Calculate temporary vectorial force */
2086 tx = _mm256_mul_ps(fscal,dx31);
2087 ty = _mm256_mul_ps(fscal,dy31);
2088 tz = _mm256_mul_ps(fscal,dz31);
2090 /* Update vectorial force */
2091 fix3 = _mm256_add_ps(fix3,tx);
2092 fiy3 = _mm256_add_ps(fiy3,ty);
2093 fiz3 = _mm256_add_ps(fiz3,tz);
2095 fjx1 = _mm256_add_ps(fjx1,tx);
2096 fjy1 = _mm256_add_ps(fjy1,ty);
2097 fjz1 = _mm256_add_ps(fjz1,tz);
2099 /**************************
2100 * CALCULATE INTERACTIONS *
2101 **************************/
2103 /* REACTION-FIELD ELECTROSTATICS */
2104 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2108 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2110 /* Calculate temporary vectorial force */
2111 tx = _mm256_mul_ps(fscal,dx32);
2112 ty = _mm256_mul_ps(fscal,dy32);
2113 tz = _mm256_mul_ps(fscal,dz32);
2115 /* Update vectorial force */
2116 fix3 = _mm256_add_ps(fix3,tx);
2117 fiy3 = _mm256_add_ps(fiy3,ty);
2118 fiz3 = _mm256_add_ps(fiz3,tz);
2120 fjx2 = _mm256_add_ps(fjx2,tx);
2121 fjy2 = _mm256_add_ps(fjy2,ty);
2122 fjz2 = _mm256_add_ps(fjz2,tz);
2124 /**************************
2125 * CALCULATE INTERACTIONS *
2126 **************************/
2128 /* REACTION-FIELD ELECTROSTATICS */
2129 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2133 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2135 /* Calculate temporary vectorial force */
2136 tx = _mm256_mul_ps(fscal,dx33);
2137 ty = _mm256_mul_ps(fscal,dy33);
2138 tz = _mm256_mul_ps(fscal,dz33);
2140 /* Update vectorial force */
2141 fix3 = _mm256_add_ps(fix3,tx);
2142 fiy3 = _mm256_add_ps(fiy3,ty);
2143 fiz3 = _mm256_add_ps(fiz3,tz);
2145 fjx3 = _mm256_add_ps(fjx3,tx);
2146 fjy3 = _mm256_add_ps(fjy3,ty);
2147 fjz3 = _mm256_add_ps(fjz3,tz);
2149 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2150 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2151 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2152 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2153 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2154 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2155 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2156 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2158 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2159 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2160 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2162 /* Inner loop uses 295 flops */
2165 /* End of innermost loop */
2167 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2168 f+i_coord_offset,fshift+i_shift_offset);
2170 /* Increment number of inner iterations */
2171 inneriter += j_index_end - j_index_start;
2173 /* Outer loop uses 24 flops */
2176 /* Increment number of outer iterations */
2179 /* Update outer/inner flops */
2181 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);