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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_avx_256_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
102 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
103 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
104 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
105 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
106 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
107 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
108 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
109 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128i vfitab_lo,vfitab_hi;
113 __m128i ifour = _mm_set1_epi32(4);
114 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
116 __m256 dummy_mask,cutoff_mask;
117 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
118 __m256 one = _mm256_set1_ps(1.0);
119 __m256 two = _mm256_set1_ps(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm256_set1_ps(fr->epsfac);
132 charge = mdatoms->chargeA;
134 vftab = kernel_data->table_elec->data;
135 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+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]));
143 jq0 = _mm256_set1_ps(charge[inr+0]);
144 jq1 = _mm256_set1_ps(charge[inr+1]);
145 jq2 = _mm256_set1_ps(charge[inr+2]);
146 qq00 = _mm256_mul_ps(iq0,jq0);
147 qq01 = _mm256_mul_ps(iq0,jq1);
148 qq02 = _mm256_mul_ps(iq0,jq2);
149 qq10 = _mm256_mul_ps(iq1,jq0);
150 qq11 = _mm256_mul_ps(iq1,jq1);
151 qq12 = _mm256_mul_ps(iq1,jq2);
152 qq20 = _mm256_mul_ps(iq2,jq0);
153 qq21 = _mm256_mul_ps(iq2,jq1);
154 qq22 = _mm256_mul_ps(iq2,jq2);
156 /* Avoid stupid compiler warnings */
157 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
170 for(iidx=0;iidx<4*DIM;iidx++)
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
193 fix0 = _mm256_setzero_ps();
194 fiy0 = _mm256_setzero_ps();
195 fiz0 = _mm256_setzero_ps();
196 fix1 = _mm256_setzero_ps();
197 fiy1 = _mm256_setzero_ps();
198 fiz1 = _mm256_setzero_ps();
199 fix2 = _mm256_setzero_ps();
200 fiy2 = _mm256_setzero_ps();
201 fiz2 = _mm256_setzero_ps();
203 /* Reset potential sums */
204 velecsum = _mm256_setzero_ps();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
210 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
223 j_coord_offsetE = DIM*jnrE;
224 j_coord_offsetF = DIM*jnrF;
225 j_coord_offsetG = DIM*jnrG;
226 j_coord_offsetH = DIM*jnrH;
228 /* load j atom coordinates */
229 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
230 x+j_coord_offsetC,x+j_coord_offsetD,
231 x+j_coord_offsetE,x+j_coord_offsetF,
232 x+j_coord_offsetG,x+j_coord_offsetH,
233 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
235 /* Calculate displacement vector */
236 dx00 = _mm256_sub_ps(ix0,jx0);
237 dy00 = _mm256_sub_ps(iy0,jy0);
238 dz00 = _mm256_sub_ps(iz0,jz0);
239 dx01 = _mm256_sub_ps(ix0,jx1);
240 dy01 = _mm256_sub_ps(iy0,jy1);
241 dz01 = _mm256_sub_ps(iz0,jz1);
242 dx02 = _mm256_sub_ps(ix0,jx2);
243 dy02 = _mm256_sub_ps(iy0,jy2);
244 dz02 = _mm256_sub_ps(iz0,jz2);
245 dx10 = _mm256_sub_ps(ix1,jx0);
246 dy10 = _mm256_sub_ps(iy1,jy0);
247 dz10 = _mm256_sub_ps(iz1,jz0);
248 dx11 = _mm256_sub_ps(ix1,jx1);
249 dy11 = _mm256_sub_ps(iy1,jy1);
250 dz11 = _mm256_sub_ps(iz1,jz1);
251 dx12 = _mm256_sub_ps(ix1,jx2);
252 dy12 = _mm256_sub_ps(iy1,jy2);
253 dz12 = _mm256_sub_ps(iz1,jz2);
254 dx20 = _mm256_sub_ps(ix2,jx0);
255 dy20 = _mm256_sub_ps(iy2,jy0);
256 dz20 = _mm256_sub_ps(iz2,jz0);
257 dx21 = _mm256_sub_ps(ix2,jx1);
258 dy21 = _mm256_sub_ps(iy2,jy1);
259 dz21 = _mm256_sub_ps(iz2,jz1);
260 dx22 = _mm256_sub_ps(ix2,jx2);
261 dy22 = _mm256_sub_ps(iy2,jy2);
262 dz22 = _mm256_sub_ps(iz2,jz2);
264 /* Calculate squared distance and things based on it */
265 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
266 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
267 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
268 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
269 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
270 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
271 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
272 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
273 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
275 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
276 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
277 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
278 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
279 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
280 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
281 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
282 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
283 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
285 fjx0 = _mm256_setzero_ps();
286 fjy0 = _mm256_setzero_ps();
287 fjz0 = _mm256_setzero_ps();
288 fjx1 = _mm256_setzero_ps();
289 fjy1 = _mm256_setzero_ps();
290 fjz1 = _mm256_setzero_ps();
291 fjx2 = _mm256_setzero_ps();
292 fjy2 = _mm256_setzero_ps();
293 fjz2 = _mm256_setzero_ps();
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r00 = _mm256_mul_ps(rsq00,rinv00);
301 /* Calculate table index by multiplying r with table scale and truncate to integer */
302 rt = _mm256_mul_ps(r00,vftabscale);
303 vfitab = _mm256_cvttps_epi32(rt);
304 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
305 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
306 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
307 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
308 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
309 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
311 /* CUBIC SPLINE TABLE ELECTROSTATICS */
312 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
313 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
314 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
315 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
316 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
317 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
318 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
319 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
320 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
321 Heps = _mm256_mul_ps(vfeps,H);
322 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
323 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
324 velec = _mm256_mul_ps(qq00,VV);
325 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
326 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm256_add_ps(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_ps(fscal,dx00);
335 ty = _mm256_mul_ps(fscal,dy00);
336 tz = _mm256_mul_ps(fscal,dz00);
338 /* Update vectorial force */
339 fix0 = _mm256_add_ps(fix0,tx);
340 fiy0 = _mm256_add_ps(fiy0,ty);
341 fiz0 = _mm256_add_ps(fiz0,tz);
343 fjx0 = _mm256_add_ps(fjx0,tx);
344 fjy0 = _mm256_add_ps(fjy0,ty);
345 fjz0 = _mm256_add_ps(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r01 = _mm256_mul_ps(rsq01,rinv01);
353 /* Calculate table index by multiplying r with table scale and truncate to integer */
354 rt = _mm256_mul_ps(r01,vftabscale);
355 vfitab = _mm256_cvttps_epi32(rt);
356 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
357 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
358 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
359 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
360 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
361 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
363 /* CUBIC SPLINE TABLE ELECTROSTATICS */
364 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
365 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
366 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
367 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
368 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
369 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
370 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
371 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
372 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
373 Heps = _mm256_mul_ps(vfeps,H);
374 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
375 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
376 velec = _mm256_mul_ps(qq01,VV);
377 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
378 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq01,FF),_mm256_mul_ps(vftabscale,rinv01)));
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velecsum = _mm256_add_ps(velecsum,velec);
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_ps(fscal,dx01);
387 ty = _mm256_mul_ps(fscal,dy01);
388 tz = _mm256_mul_ps(fscal,dz01);
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);
395 fjx1 = _mm256_add_ps(fjx1,tx);
396 fjy1 = _mm256_add_ps(fjy1,ty);
397 fjz1 = _mm256_add_ps(fjz1,tz);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 r02 = _mm256_mul_ps(rsq02,rinv02);
405 /* Calculate table index by multiplying r with table scale and truncate to integer */
406 rt = _mm256_mul_ps(r02,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(vfitab_lo,2);
413 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq02,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(qq02,FF),_mm256_mul_ps(vftabscale,rinv02)));
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm256_add_ps(velecsum,velec);
437 /* Calculate temporary vectorial force */
438 tx = _mm256_mul_ps(fscal,dx02);
439 ty = _mm256_mul_ps(fscal,dy02);
440 tz = _mm256_mul_ps(fscal,dz02);
442 /* Update vectorial force */
443 fix0 = _mm256_add_ps(fix0,tx);
444 fiy0 = _mm256_add_ps(fiy0,ty);
445 fiz0 = _mm256_add_ps(fiz0,tz);
447 fjx2 = _mm256_add_ps(fjx2,tx);
448 fjy2 = _mm256_add_ps(fjy2,ty);
449 fjz2 = _mm256_add_ps(fjz2,tz);
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 r10 = _mm256_mul_ps(rsq10,rinv10);
457 /* Calculate table index by multiplying r with table scale and truncate to integer */
458 rt = _mm256_mul_ps(r10,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(vfitab_lo,2);
465 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq10,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(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm256_add_ps(velecsum,velec);
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_ps(fscal,dx10);
491 ty = _mm256_mul_ps(fscal,dy10);
492 tz = _mm256_mul_ps(fscal,dz10);
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);
499 fjx0 = _mm256_add_ps(fjx0,tx);
500 fjy0 = _mm256_add_ps(fjy0,ty);
501 fjz0 = _mm256_add_ps(fjz0,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 r11 = _mm256_mul_ps(rsq11,rinv11);
509 /* Calculate table index by multiplying r with table scale and truncate to integer */
510 rt = _mm256_mul_ps(r11,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(vfitab_lo,2);
517 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq11,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(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velecsum = _mm256_add_ps(velecsum,velec);
541 /* Calculate temporary vectorial force */
542 tx = _mm256_mul_ps(fscal,dx11);
543 ty = _mm256_mul_ps(fscal,dy11);
544 tz = _mm256_mul_ps(fscal,dz11);
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);
551 fjx1 = _mm256_add_ps(fjx1,tx);
552 fjy1 = _mm256_add_ps(fjy1,ty);
553 fjz1 = _mm256_add_ps(fjz1,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r12 = _mm256_mul_ps(rsq12,rinv12);
561 /* Calculate table index by multiplying r with table scale and truncate to integer */
562 rt = _mm256_mul_ps(r12,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(vfitab_lo,2);
569 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq12,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(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velecsum = _mm256_add_ps(velecsum,velec);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_ps(fscal,dx12);
595 ty = _mm256_mul_ps(fscal,dy12);
596 tz = _mm256_mul_ps(fscal,dz12);
598 /* Update vectorial force */
599 fix1 = _mm256_add_ps(fix1,tx);
600 fiy1 = _mm256_add_ps(fiy1,ty);
601 fiz1 = _mm256_add_ps(fiz1,tz);
603 fjx2 = _mm256_add_ps(fjx2,tx);
604 fjy2 = _mm256_add_ps(fjy2,ty);
605 fjz2 = _mm256_add_ps(fjz2,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 r20 = _mm256_mul_ps(rsq20,rinv20);
613 /* Calculate table index by multiplying r with table scale and truncate to integer */
614 rt = _mm256_mul_ps(r20,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(vfitab_lo,2);
621 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq20,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(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velecsum = _mm256_add_ps(velecsum,velec);
645 /* Calculate temporary vectorial force */
646 tx = _mm256_mul_ps(fscal,dx20);
647 ty = _mm256_mul_ps(fscal,dy20);
648 tz = _mm256_mul_ps(fscal,dz20);
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);
655 fjx0 = _mm256_add_ps(fjx0,tx);
656 fjy0 = _mm256_add_ps(fjy0,ty);
657 fjz0 = _mm256_add_ps(fjz0,tz);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 r21 = _mm256_mul_ps(rsq21,rinv21);
665 /* Calculate table index by multiplying r with table scale and truncate to integer */
666 rt = _mm256_mul_ps(r21,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(vfitab_lo,2);
673 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq21,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(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velecsum = _mm256_add_ps(velecsum,velec);
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_ps(fscal,dx21);
699 ty = _mm256_mul_ps(fscal,dy21);
700 tz = _mm256_mul_ps(fscal,dz21);
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);
707 fjx1 = _mm256_add_ps(fjx1,tx);
708 fjy1 = _mm256_add_ps(fjy1,ty);
709 fjz1 = _mm256_add_ps(fjz1,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 r22 = _mm256_mul_ps(rsq22,rinv22);
717 /* Calculate table index by multiplying r with table scale and truncate to integer */
718 rt = _mm256_mul_ps(r22,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(vfitab_lo,2);
725 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
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(qq22,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(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velecsum = _mm256_add_ps(velecsum,velec);
749 /* Calculate temporary vectorial force */
750 tx = _mm256_mul_ps(fscal,dx22);
751 ty = _mm256_mul_ps(fscal,dy22);
752 tz = _mm256_mul_ps(fscal,dz22);
754 /* Update vectorial force */
755 fix2 = _mm256_add_ps(fix2,tx);
756 fiy2 = _mm256_add_ps(fiy2,ty);
757 fiz2 = _mm256_add_ps(fiz2,tz);
759 fjx2 = _mm256_add_ps(fjx2,tx);
760 fjy2 = _mm256_add_ps(fjy2,ty);
761 fjz2 = _mm256_add_ps(fjz2,tz);
763 fjptrA = f+j_coord_offsetA;
764 fjptrB = f+j_coord_offsetB;
765 fjptrC = f+j_coord_offsetC;
766 fjptrD = f+j_coord_offsetD;
767 fjptrE = f+j_coord_offsetE;
768 fjptrF = f+j_coord_offsetF;
769 fjptrG = f+j_coord_offsetG;
770 fjptrH = f+j_coord_offsetH;
772 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
773 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
775 /* Inner loop uses 387 flops */
781 /* Get j neighbor index, and coordinate index */
782 jnrlistA = jjnr[jidx];
783 jnrlistB = jjnr[jidx+1];
784 jnrlistC = jjnr[jidx+2];
785 jnrlistD = jjnr[jidx+3];
786 jnrlistE = jjnr[jidx+4];
787 jnrlistF = jjnr[jidx+5];
788 jnrlistG = jjnr[jidx+6];
789 jnrlistH = jjnr[jidx+7];
790 /* Sign of each element will be negative for non-real atoms.
791 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
792 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
794 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
795 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
797 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
798 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
799 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
800 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
801 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
802 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
803 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
804 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
805 j_coord_offsetA = DIM*jnrA;
806 j_coord_offsetB = DIM*jnrB;
807 j_coord_offsetC = DIM*jnrC;
808 j_coord_offsetD = DIM*jnrD;
809 j_coord_offsetE = DIM*jnrE;
810 j_coord_offsetF = DIM*jnrF;
811 j_coord_offsetG = DIM*jnrG;
812 j_coord_offsetH = DIM*jnrH;
814 /* load j atom coordinates */
815 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
816 x+j_coord_offsetC,x+j_coord_offsetD,
817 x+j_coord_offsetE,x+j_coord_offsetF,
818 x+j_coord_offsetG,x+j_coord_offsetH,
819 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
821 /* Calculate displacement vector */
822 dx00 = _mm256_sub_ps(ix0,jx0);
823 dy00 = _mm256_sub_ps(iy0,jy0);
824 dz00 = _mm256_sub_ps(iz0,jz0);
825 dx01 = _mm256_sub_ps(ix0,jx1);
826 dy01 = _mm256_sub_ps(iy0,jy1);
827 dz01 = _mm256_sub_ps(iz0,jz1);
828 dx02 = _mm256_sub_ps(ix0,jx2);
829 dy02 = _mm256_sub_ps(iy0,jy2);
830 dz02 = _mm256_sub_ps(iz0,jz2);
831 dx10 = _mm256_sub_ps(ix1,jx0);
832 dy10 = _mm256_sub_ps(iy1,jy0);
833 dz10 = _mm256_sub_ps(iz1,jz0);
834 dx11 = _mm256_sub_ps(ix1,jx1);
835 dy11 = _mm256_sub_ps(iy1,jy1);
836 dz11 = _mm256_sub_ps(iz1,jz1);
837 dx12 = _mm256_sub_ps(ix1,jx2);
838 dy12 = _mm256_sub_ps(iy1,jy2);
839 dz12 = _mm256_sub_ps(iz1,jz2);
840 dx20 = _mm256_sub_ps(ix2,jx0);
841 dy20 = _mm256_sub_ps(iy2,jy0);
842 dz20 = _mm256_sub_ps(iz2,jz0);
843 dx21 = _mm256_sub_ps(ix2,jx1);
844 dy21 = _mm256_sub_ps(iy2,jy1);
845 dz21 = _mm256_sub_ps(iz2,jz1);
846 dx22 = _mm256_sub_ps(ix2,jx2);
847 dy22 = _mm256_sub_ps(iy2,jy2);
848 dz22 = _mm256_sub_ps(iz2,jz2);
850 /* Calculate squared distance and things based on it */
851 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
852 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
853 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
854 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
855 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
856 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
857 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
858 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
859 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
861 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
862 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
863 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
864 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
865 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
866 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
867 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
868 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
869 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
871 fjx0 = _mm256_setzero_ps();
872 fjy0 = _mm256_setzero_ps();
873 fjz0 = _mm256_setzero_ps();
874 fjx1 = _mm256_setzero_ps();
875 fjy1 = _mm256_setzero_ps();
876 fjz1 = _mm256_setzero_ps();
877 fjx2 = _mm256_setzero_ps();
878 fjy2 = _mm256_setzero_ps();
879 fjz2 = _mm256_setzero_ps();
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 r00 = _mm256_mul_ps(rsq00,rinv00);
886 r00 = _mm256_andnot_ps(dummy_mask,r00);
888 /* Calculate table index by multiplying r with table scale and truncate to integer */
889 rt = _mm256_mul_ps(r00,vftabscale);
890 vfitab = _mm256_cvttps_epi32(rt);
891 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
892 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
893 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
894 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
895 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
896 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
898 /* CUBIC SPLINE TABLE ELECTROSTATICS */
899 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
900 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
901 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
902 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
903 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
904 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
905 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
906 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
907 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
908 Heps = _mm256_mul_ps(vfeps,H);
909 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
910 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
911 velec = _mm256_mul_ps(qq00,VV);
912 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
913 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm256_andnot_ps(dummy_mask,velec);
917 velecsum = _mm256_add_ps(velecsum,velec);
921 fscal = _mm256_andnot_ps(dummy_mask,fscal);
923 /* Calculate temporary vectorial force */
924 tx = _mm256_mul_ps(fscal,dx00);
925 ty = _mm256_mul_ps(fscal,dy00);
926 tz = _mm256_mul_ps(fscal,dz00);
928 /* Update vectorial force */
929 fix0 = _mm256_add_ps(fix0,tx);
930 fiy0 = _mm256_add_ps(fiy0,ty);
931 fiz0 = _mm256_add_ps(fiz0,tz);
933 fjx0 = _mm256_add_ps(fjx0,tx);
934 fjy0 = _mm256_add_ps(fjy0,ty);
935 fjz0 = _mm256_add_ps(fjz0,tz);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 r01 = _mm256_mul_ps(rsq01,rinv01);
942 r01 = _mm256_andnot_ps(dummy_mask,r01);
944 /* Calculate table index by multiplying r with table scale and truncate to integer */
945 rt = _mm256_mul_ps(r01,vftabscale);
946 vfitab = _mm256_cvttps_epi32(rt);
947 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
948 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
949 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
950 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
951 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
952 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
954 /* CUBIC SPLINE TABLE ELECTROSTATICS */
955 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
956 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
957 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
958 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
959 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
960 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
961 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
962 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
963 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
964 Heps = _mm256_mul_ps(vfeps,H);
965 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
966 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
967 velec = _mm256_mul_ps(qq01,VV);
968 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
969 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq01,FF),_mm256_mul_ps(vftabscale,rinv01)));
971 /* Update potential sum for this i atom from the interaction with this j atom. */
972 velec = _mm256_andnot_ps(dummy_mask,velec);
973 velecsum = _mm256_add_ps(velecsum,velec);
977 fscal = _mm256_andnot_ps(dummy_mask,fscal);
979 /* Calculate temporary vectorial force */
980 tx = _mm256_mul_ps(fscal,dx01);
981 ty = _mm256_mul_ps(fscal,dy01);
982 tz = _mm256_mul_ps(fscal,dz01);
984 /* Update vectorial force */
985 fix0 = _mm256_add_ps(fix0,tx);
986 fiy0 = _mm256_add_ps(fiy0,ty);
987 fiz0 = _mm256_add_ps(fiz0,tz);
989 fjx1 = _mm256_add_ps(fjx1,tx);
990 fjy1 = _mm256_add_ps(fjy1,ty);
991 fjz1 = _mm256_add_ps(fjz1,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 r02 = _mm256_mul_ps(rsq02,rinv02);
998 r02 = _mm256_andnot_ps(dummy_mask,r02);
1000 /* Calculate table index by multiplying r with table scale and truncate to integer */
1001 rt = _mm256_mul_ps(r02,vftabscale);
1002 vfitab = _mm256_cvttps_epi32(rt);
1003 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1004 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1005 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1006 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1007 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1008 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1010 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1011 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1012 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1013 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1014 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1015 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1016 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1017 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1018 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1019 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1020 Heps = _mm256_mul_ps(vfeps,H);
1021 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1022 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1023 velec = _mm256_mul_ps(qq02,VV);
1024 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1025 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq02,FF),_mm256_mul_ps(vftabscale,rinv02)));
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _mm256_andnot_ps(dummy_mask,velec);
1029 velecsum = _mm256_add_ps(velecsum,velec);
1033 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1035 /* Calculate temporary vectorial force */
1036 tx = _mm256_mul_ps(fscal,dx02);
1037 ty = _mm256_mul_ps(fscal,dy02);
1038 tz = _mm256_mul_ps(fscal,dz02);
1040 /* Update vectorial force */
1041 fix0 = _mm256_add_ps(fix0,tx);
1042 fiy0 = _mm256_add_ps(fiy0,ty);
1043 fiz0 = _mm256_add_ps(fiz0,tz);
1045 fjx2 = _mm256_add_ps(fjx2,tx);
1046 fjy2 = _mm256_add_ps(fjy2,ty);
1047 fjz2 = _mm256_add_ps(fjz2,tz);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 r10 = _mm256_mul_ps(rsq10,rinv10);
1054 r10 = _mm256_andnot_ps(dummy_mask,r10);
1056 /* Calculate table index by multiplying r with table scale and truncate to integer */
1057 rt = _mm256_mul_ps(r10,vftabscale);
1058 vfitab = _mm256_cvttps_epi32(rt);
1059 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1060 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1061 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1062 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1063 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1064 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1066 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1067 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1068 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1069 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1070 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1071 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1072 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1073 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1074 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1075 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1076 Heps = _mm256_mul_ps(vfeps,H);
1077 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1078 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1079 velec = _mm256_mul_ps(qq10,VV);
1080 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1081 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1083 /* Update potential sum for this i atom from the interaction with this j atom. */
1084 velec = _mm256_andnot_ps(dummy_mask,velec);
1085 velecsum = _mm256_add_ps(velecsum,velec);
1089 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1091 /* Calculate temporary vectorial force */
1092 tx = _mm256_mul_ps(fscal,dx10);
1093 ty = _mm256_mul_ps(fscal,dy10);
1094 tz = _mm256_mul_ps(fscal,dz10);
1096 /* Update vectorial force */
1097 fix1 = _mm256_add_ps(fix1,tx);
1098 fiy1 = _mm256_add_ps(fiy1,ty);
1099 fiz1 = _mm256_add_ps(fiz1,tz);
1101 fjx0 = _mm256_add_ps(fjx0,tx);
1102 fjy0 = _mm256_add_ps(fjy0,ty);
1103 fjz0 = _mm256_add_ps(fjz0,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 r11 = _mm256_mul_ps(rsq11,rinv11);
1110 r11 = _mm256_andnot_ps(dummy_mask,r11);
1112 /* Calculate table index by multiplying r with table scale and truncate to integer */
1113 rt = _mm256_mul_ps(r11,vftabscale);
1114 vfitab = _mm256_cvttps_epi32(rt);
1115 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1116 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1117 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1118 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1119 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1120 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1122 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1123 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1124 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1125 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1126 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1127 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1128 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1129 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1130 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1131 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1132 Heps = _mm256_mul_ps(vfeps,H);
1133 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1134 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1135 velec = _mm256_mul_ps(qq11,VV);
1136 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1137 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1139 /* Update potential sum for this i atom from the interaction with this j atom. */
1140 velec = _mm256_andnot_ps(dummy_mask,velec);
1141 velecsum = _mm256_add_ps(velecsum,velec);
1145 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm256_mul_ps(fscal,dx11);
1149 ty = _mm256_mul_ps(fscal,dy11);
1150 tz = _mm256_mul_ps(fscal,dz11);
1152 /* Update vectorial force */
1153 fix1 = _mm256_add_ps(fix1,tx);
1154 fiy1 = _mm256_add_ps(fiy1,ty);
1155 fiz1 = _mm256_add_ps(fiz1,tz);
1157 fjx1 = _mm256_add_ps(fjx1,tx);
1158 fjy1 = _mm256_add_ps(fjy1,ty);
1159 fjz1 = _mm256_add_ps(fjz1,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 r12 = _mm256_mul_ps(rsq12,rinv12);
1166 r12 = _mm256_andnot_ps(dummy_mask,r12);
1168 /* Calculate table index by multiplying r with table scale and truncate to integer */
1169 rt = _mm256_mul_ps(r12,vftabscale);
1170 vfitab = _mm256_cvttps_epi32(rt);
1171 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1172 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1173 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1174 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1175 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1176 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1178 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1179 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1180 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1181 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1182 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1183 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1184 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1185 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1186 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1187 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1188 Heps = _mm256_mul_ps(vfeps,H);
1189 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1190 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1191 velec = _mm256_mul_ps(qq12,VV);
1192 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1193 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
1195 /* Update potential sum for this i atom from the interaction with this j atom. */
1196 velec = _mm256_andnot_ps(dummy_mask,velec);
1197 velecsum = _mm256_add_ps(velecsum,velec);
1201 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1203 /* Calculate temporary vectorial force */
1204 tx = _mm256_mul_ps(fscal,dx12);
1205 ty = _mm256_mul_ps(fscal,dy12);
1206 tz = _mm256_mul_ps(fscal,dz12);
1208 /* Update vectorial force */
1209 fix1 = _mm256_add_ps(fix1,tx);
1210 fiy1 = _mm256_add_ps(fiy1,ty);
1211 fiz1 = _mm256_add_ps(fiz1,tz);
1213 fjx2 = _mm256_add_ps(fjx2,tx);
1214 fjy2 = _mm256_add_ps(fjy2,ty);
1215 fjz2 = _mm256_add_ps(fjz2,tz);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 r20 = _mm256_mul_ps(rsq20,rinv20);
1222 r20 = _mm256_andnot_ps(dummy_mask,r20);
1224 /* Calculate table index by multiplying r with table scale and truncate to integer */
1225 rt = _mm256_mul_ps(r20,vftabscale);
1226 vfitab = _mm256_cvttps_epi32(rt);
1227 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1228 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1229 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1230 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1231 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1232 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1234 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1235 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1236 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1237 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1238 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1239 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1240 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1241 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1242 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1243 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1244 Heps = _mm256_mul_ps(vfeps,H);
1245 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1246 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1247 velec = _mm256_mul_ps(qq20,VV);
1248 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1249 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1251 /* Update potential sum for this i atom from the interaction with this j atom. */
1252 velec = _mm256_andnot_ps(dummy_mask,velec);
1253 velecsum = _mm256_add_ps(velecsum,velec);
1257 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1259 /* Calculate temporary vectorial force */
1260 tx = _mm256_mul_ps(fscal,dx20);
1261 ty = _mm256_mul_ps(fscal,dy20);
1262 tz = _mm256_mul_ps(fscal,dz20);
1264 /* Update vectorial force */
1265 fix2 = _mm256_add_ps(fix2,tx);
1266 fiy2 = _mm256_add_ps(fiy2,ty);
1267 fiz2 = _mm256_add_ps(fiz2,tz);
1269 fjx0 = _mm256_add_ps(fjx0,tx);
1270 fjy0 = _mm256_add_ps(fjy0,ty);
1271 fjz0 = _mm256_add_ps(fjz0,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 r21 = _mm256_mul_ps(rsq21,rinv21);
1278 r21 = _mm256_andnot_ps(dummy_mask,r21);
1280 /* Calculate table index by multiplying r with table scale and truncate to integer */
1281 rt = _mm256_mul_ps(r21,vftabscale);
1282 vfitab = _mm256_cvttps_epi32(rt);
1283 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1284 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1285 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1286 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1287 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1288 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1290 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1291 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1293 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1294 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1295 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1296 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1297 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1298 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1299 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1300 Heps = _mm256_mul_ps(vfeps,H);
1301 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1302 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1303 velec = _mm256_mul_ps(qq21,VV);
1304 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1305 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
1307 /* Update potential sum for this i atom from the interaction with this j atom. */
1308 velec = _mm256_andnot_ps(dummy_mask,velec);
1309 velecsum = _mm256_add_ps(velecsum,velec);
1313 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm256_mul_ps(fscal,dx21);
1317 ty = _mm256_mul_ps(fscal,dy21);
1318 tz = _mm256_mul_ps(fscal,dz21);
1320 /* Update vectorial force */
1321 fix2 = _mm256_add_ps(fix2,tx);
1322 fiy2 = _mm256_add_ps(fiy2,ty);
1323 fiz2 = _mm256_add_ps(fiz2,tz);
1325 fjx1 = _mm256_add_ps(fjx1,tx);
1326 fjy1 = _mm256_add_ps(fjy1,ty);
1327 fjz1 = _mm256_add_ps(fjz1,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 r22 = _mm256_mul_ps(rsq22,rinv22);
1334 r22 = _mm256_andnot_ps(dummy_mask,r22);
1336 /* Calculate table index by multiplying r with table scale and truncate to integer */
1337 rt = _mm256_mul_ps(r22,vftabscale);
1338 vfitab = _mm256_cvttps_epi32(rt);
1339 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1340 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1341 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1342 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1343 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1344 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1346 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1347 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1348 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1349 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1350 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1351 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1352 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1353 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1354 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1355 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1356 Heps = _mm256_mul_ps(vfeps,H);
1357 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1358 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1359 velec = _mm256_mul_ps(qq22,VV);
1360 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1361 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
1363 /* Update potential sum for this i atom from the interaction with this j atom. */
1364 velec = _mm256_andnot_ps(dummy_mask,velec);
1365 velecsum = _mm256_add_ps(velecsum,velec);
1369 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1371 /* Calculate temporary vectorial force */
1372 tx = _mm256_mul_ps(fscal,dx22);
1373 ty = _mm256_mul_ps(fscal,dy22);
1374 tz = _mm256_mul_ps(fscal,dz22);
1376 /* Update vectorial force */
1377 fix2 = _mm256_add_ps(fix2,tx);
1378 fiy2 = _mm256_add_ps(fiy2,ty);
1379 fiz2 = _mm256_add_ps(fiz2,tz);
1381 fjx2 = _mm256_add_ps(fjx2,tx);
1382 fjy2 = _mm256_add_ps(fjy2,ty);
1383 fjz2 = _mm256_add_ps(fjz2,tz);
1385 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1386 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1387 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1388 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1389 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1390 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1391 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1392 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1394 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1395 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1397 /* Inner loop uses 396 flops */
1400 /* End of innermost loop */
1402 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1403 f+i_coord_offset,fshift+i_shift_offset);
1406 /* Update potential energies */
1407 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1409 /* Increment number of inner iterations */
1410 inneriter += j_index_end - j_index_start;
1412 /* Outer loop uses 19 flops */
1415 /* Increment number of outer iterations */
1418 /* Update outer/inner flops */
1420 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*396);
1423 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_256_single
1424 * Electrostatics interaction: CubicSplineTable
1425 * VdW interaction: None
1426 * Geometry: Water3-Water3
1427 * Calculate force/pot: Force
1430 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_256_single
1431 (t_nblist * gmx_restrict nlist,
1432 rvec * gmx_restrict xx,
1433 rvec * gmx_restrict ff,
1434 t_forcerec * gmx_restrict fr,
1435 t_mdatoms * gmx_restrict mdatoms,
1436 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1437 t_nrnb * gmx_restrict nrnb)
1439 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1440 * just 0 for non-waters.
1441 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1442 * jnr indices corresponding to data put in the four positions in the SIMD register.
1444 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1445 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1446 int jnrA,jnrB,jnrC,jnrD;
1447 int jnrE,jnrF,jnrG,jnrH;
1448 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1449 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1450 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1451 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1452 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1453 real rcutoff_scalar;
1454 real *shiftvec,*fshift,*x,*f;
1455 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1456 real scratch[4*DIM];
1457 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1458 real * vdwioffsetptr0;
1459 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1460 real * vdwioffsetptr1;
1461 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1462 real * vdwioffsetptr2;
1463 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1464 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1465 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1466 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1467 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1468 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1469 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1470 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1471 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1472 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1473 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1474 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1475 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1476 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1477 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1478 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1479 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1482 __m128i vfitab_lo,vfitab_hi;
1483 __m128i ifour = _mm_set1_epi32(4);
1484 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1486 __m256 dummy_mask,cutoff_mask;
1487 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1488 __m256 one = _mm256_set1_ps(1.0);
1489 __m256 two = _mm256_set1_ps(2.0);
1495 jindex = nlist->jindex;
1497 shiftidx = nlist->shift;
1499 shiftvec = fr->shift_vec[0];
1500 fshift = fr->fshift[0];
1501 facel = _mm256_set1_ps(fr->epsfac);
1502 charge = mdatoms->chargeA;
1504 vftab = kernel_data->table_elec->data;
1505 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
1507 /* Setup water-specific parameters */
1508 inr = nlist->iinr[0];
1509 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1510 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1511 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1513 jq0 = _mm256_set1_ps(charge[inr+0]);
1514 jq1 = _mm256_set1_ps(charge[inr+1]);
1515 jq2 = _mm256_set1_ps(charge[inr+2]);
1516 qq00 = _mm256_mul_ps(iq0,jq0);
1517 qq01 = _mm256_mul_ps(iq0,jq1);
1518 qq02 = _mm256_mul_ps(iq0,jq2);
1519 qq10 = _mm256_mul_ps(iq1,jq0);
1520 qq11 = _mm256_mul_ps(iq1,jq1);
1521 qq12 = _mm256_mul_ps(iq1,jq2);
1522 qq20 = _mm256_mul_ps(iq2,jq0);
1523 qq21 = _mm256_mul_ps(iq2,jq1);
1524 qq22 = _mm256_mul_ps(iq2,jq2);
1526 /* Avoid stupid compiler warnings */
1527 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1528 j_coord_offsetA = 0;
1529 j_coord_offsetB = 0;
1530 j_coord_offsetC = 0;
1531 j_coord_offsetD = 0;
1532 j_coord_offsetE = 0;
1533 j_coord_offsetF = 0;
1534 j_coord_offsetG = 0;
1535 j_coord_offsetH = 0;
1540 for(iidx=0;iidx<4*DIM;iidx++)
1542 scratch[iidx] = 0.0;
1545 /* Start outer loop over neighborlists */
1546 for(iidx=0; iidx<nri; iidx++)
1548 /* Load shift vector for this list */
1549 i_shift_offset = DIM*shiftidx[iidx];
1551 /* Load limits for loop over neighbors */
1552 j_index_start = jindex[iidx];
1553 j_index_end = jindex[iidx+1];
1555 /* Get outer coordinate index */
1557 i_coord_offset = DIM*inr;
1559 /* Load i particle coords and add shift vector */
1560 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1561 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1563 fix0 = _mm256_setzero_ps();
1564 fiy0 = _mm256_setzero_ps();
1565 fiz0 = _mm256_setzero_ps();
1566 fix1 = _mm256_setzero_ps();
1567 fiy1 = _mm256_setzero_ps();
1568 fiz1 = _mm256_setzero_ps();
1569 fix2 = _mm256_setzero_ps();
1570 fiy2 = _mm256_setzero_ps();
1571 fiz2 = _mm256_setzero_ps();
1573 /* Start inner kernel loop */
1574 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1577 /* Get j neighbor index, and coordinate index */
1579 jnrB = jjnr[jidx+1];
1580 jnrC = jjnr[jidx+2];
1581 jnrD = jjnr[jidx+3];
1582 jnrE = jjnr[jidx+4];
1583 jnrF = jjnr[jidx+5];
1584 jnrG = jjnr[jidx+6];
1585 jnrH = jjnr[jidx+7];
1586 j_coord_offsetA = DIM*jnrA;
1587 j_coord_offsetB = DIM*jnrB;
1588 j_coord_offsetC = DIM*jnrC;
1589 j_coord_offsetD = DIM*jnrD;
1590 j_coord_offsetE = DIM*jnrE;
1591 j_coord_offsetF = DIM*jnrF;
1592 j_coord_offsetG = DIM*jnrG;
1593 j_coord_offsetH = DIM*jnrH;
1595 /* load j atom coordinates */
1596 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1597 x+j_coord_offsetC,x+j_coord_offsetD,
1598 x+j_coord_offsetE,x+j_coord_offsetF,
1599 x+j_coord_offsetG,x+j_coord_offsetH,
1600 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1602 /* Calculate displacement vector */
1603 dx00 = _mm256_sub_ps(ix0,jx0);
1604 dy00 = _mm256_sub_ps(iy0,jy0);
1605 dz00 = _mm256_sub_ps(iz0,jz0);
1606 dx01 = _mm256_sub_ps(ix0,jx1);
1607 dy01 = _mm256_sub_ps(iy0,jy1);
1608 dz01 = _mm256_sub_ps(iz0,jz1);
1609 dx02 = _mm256_sub_ps(ix0,jx2);
1610 dy02 = _mm256_sub_ps(iy0,jy2);
1611 dz02 = _mm256_sub_ps(iz0,jz2);
1612 dx10 = _mm256_sub_ps(ix1,jx0);
1613 dy10 = _mm256_sub_ps(iy1,jy0);
1614 dz10 = _mm256_sub_ps(iz1,jz0);
1615 dx11 = _mm256_sub_ps(ix1,jx1);
1616 dy11 = _mm256_sub_ps(iy1,jy1);
1617 dz11 = _mm256_sub_ps(iz1,jz1);
1618 dx12 = _mm256_sub_ps(ix1,jx2);
1619 dy12 = _mm256_sub_ps(iy1,jy2);
1620 dz12 = _mm256_sub_ps(iz1,jz2);
1621 dx20 = _mm256_sub_ps(ix2,jx0);
1622 dy20 = _mm256_sub_ps(iy2,jy0);
1623 dz20 = _mm256_sub_ps(iz2,jz0);
1624 dx21 = _mm256_sub_ps(ix2,jx1);
1625 dy21 = _mm256_sub_ps(iy2,jy1);
1626 dz21 = _mm256_sub_ps(iz2,jz1);
1627 dx22 = _mm256_sub_ps(ix2,jx2);
1628 dy22 = _mm256_sub_ps(iy2,jy2);
1629 dz22 = _mm256_sub_ps(iz2,jz2);
1631 /* Calculate squared distance and things based on it */
1632 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1633 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1634 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1635 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1636 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1637 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1638 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1639 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1640 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1642 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1643 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1644 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1645 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1646 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1647 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1648 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1649 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1650 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1652 fjx0 = _mm256_setzero_ps();
1653 fjy0 = _mm256_setzero_ps();
1654 fjz0 = _mm256_setzero_ps();
1655 fjx1 = _mm256_setzero_ps();
1656 fjy1 = _mm256_setzero_ps();
1657 fjz1 = _mm256_setzero_ps();
1658 fjx2 = _mm256_setzero_ps();
1659 fjy2 = _mm256_setzero_ps();
1660 fjz2 = _mm256_setzero_ps();
1662 /**************************
1663 * CALCULATE INTERACTIONS *
1664 **************************/
1666 r00 = _mm256_mul_ps(rsq00,rinv00);
1668 /* Calculate table index by multiplying r with table scale and truncate to integer */
1669 rt = _mm256_mul_ps(r00,vftabscale);
1670 vfitab = _mm256_cvttps_epi32(rt);
1671 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1672 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1673 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1674 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1675 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1676 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1678 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1679 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1680 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1681 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1682 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1683 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1684 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1685 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1686 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1687 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1688 Heps = _mm256_mul_ps(vfeps,H);
1689 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1690 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1691 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
1695 /* Calculate temporary vectorial force */
1696 tx = _mm256_mul_ps(fscal,dx00);
1697 ty = _mm256_mul_ps(fscal,dy00);
1698 tz = _mm256_mul_ps(fscal,dz00);
1700 /* Update vectorial force */
1701 fix0 = _mm256_add_ps(fix0,tx);
1702 fiy0 = _mm256_add_ps(fiy0,ty);
1703 fiz0 = _mm256_add_ps(fiz0,tz);
1705 fjx0 = _mm256_add_ps(fjx0,tx);
1706 fjy0 = _mm256_add_ps(fjy0,ty);
1707 fjz0 = _mm256_add_ps(fjz0,tz);
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1713 r01 = _mm256_mul_ps(rsq01,rinv01);
1715 /* Calculate table index by multiplying r with table scale and truncate to integer */
1716 rt = _mm256_mul_ps(r01,vftabscale);
1717 vfitab = _mm256_cvttps_epi32(rt);
1718 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1719 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1720 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1721 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1722 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1723 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1725 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1726 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1727 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1728 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1729 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1730 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1731 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1732 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1733 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1734 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1735 Heps = _mm256_mul_ps(vfeps,H);
1736 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1737 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1738 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq01,FF),_mm256_mul_ps(vftabscale,rinv01)));
1742 /* Calculate temporary vectorial force */
1743 tx = _mm256_mul_ps(fscal,dx01);
1744 ty = _mm256_mul_ps(fscal,dy01);
1745 tz = _mm256_mul_ps(fscal,dz01);
1747 /* Update vectorial force */
1748 fix0 = _mm256_add_ps(fix0,tx);
1749 fiy0 = _mm256_add_ps(fiy0,ty);
1750 fiz0 = _mm256_add_ps(fiz0,tz);
1752 fjx1 = _mm256_add_ps(fjx1,tx);
1753 fjy1 = _mm256_add_ps(fjy1,ty);
1754 fjz1 = _mm256_add_ps(fjz1,tz);
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1760 r02 = _mm256_mul_ps(rsq02,rinv02);
1762 /* Calculate table index by multiplying r with table scale and truncate to integer */
1763 rt = _mm256_mul_ps(r02,vftabscale);
1764 vfitab = _mm256_cvttps_epi32(rt);
1765 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1766 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1767 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1768 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1769 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1770 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1772 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1773 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1774 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1775 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1776 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1777 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1778 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1779 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1780 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1781 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1782 Heps = _mm256_mul_ps(vfeps,H);
1783 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1784 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1785 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq02,FF),_mm256_mul_ps(vftabscale,rinv02)));
1789 /* Calculate temporary vectorial force */
1790 tx = _mm256_mul_ps(fscal,dx02);
1791 ty = _mm256_mul_ps(fscal,dy02);
1792 tz = _mm256_mul_ps(fscal,dz02);
1794 /* Update vectorial force */
1795 fix0 = _mm256_add_ps(fix0,tx);
1796 fiy0 = _mm256_add_ps(fiy0,ty);
1797 fiz0 = _mm256_add_ps(fiz0,tz);
1799 fjx2 = _mm256_add_ps(fjx2,tx);
1800 fjy2 = _mm256_add_ps(fjy2,ty);
1801 fjz2 = _mm256_add_ps(fjz2,tz);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r10 = _mm256_mul_ps(rsq10,rinv10);
1809 /* Calculate table index by multiplying r with table scale and truncate to integer */
1810 rt = _mm256_mul_ps(r10,vftabscale);
1811 vfitab = _mm256_cvttps_epi32(rt);
1812 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1813 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1814 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1815 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1816 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1817 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1819 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1820 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1821 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1822 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1823 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1824 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1825 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1826 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1827 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1828 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1829 Heps = _mm256_mul_ps(vfeps,H);
1830 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1831 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1832 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
1836 /* Calculate temporary vectorial force */
1837 tx = _mm256_mul_ps(fscal,dx10);
1838 ty = _mm256_mul_ps(fscal,dy10);
1839 tz = _mm256_mul_ps(fscal,dz10);
1841 /* Update vectorial force */
1842 fix1 = _mm256_add_ps(fix1,tx);
1843 fiy1 = _mm256_add_ps(fiy1,ty);
1844 fiz1 = _mm256_add_ps(fiz1,tz);
1846 fjx0 = _mm256_add_ps(fjx0,tx);
1847 fjy0 = _mm256_add_ps(fjy0,ty);
1848 fjz0 = _mm256_add_ps(fjz0,tz);
1850 /**************************
1851 * CALCULATE INTERACTIONS *
1852 **************************/
1854 r11 = _mm256_mul_ps(rsq11,rinv11);
1856 /* Calculate table index by multiplying r with table scale and truncate to integer */
1857 rt = _mm256_mul_ps(r11,vftabscale);
1858 vfitab = _mm256_cvttps_epi32(rt);
1859 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1860 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1861 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1862 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1863 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1864 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1866 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1867 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1868 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1869 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1870 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1871 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1872 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1873 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1874 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1875 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1876 Heps = _mm256_mul_ps(vfeps,H);
1877 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1878 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1879 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1883 /* Calculate temporary vectorial force */
1884 tx = _mm256_mul_ps(fscal,dx11);
1885 ty = _mm256_mul_ps(fscal,dy11);
1886 tz = _mm256_mul_ps(fscal,dz11);
1888 /* Update vectorial force */
1889 fix1 = _mm256_add_ps(fix1,tx);
1890 fiy1 = _mm256_add_ps(fiy1,ty);
1891 fiz1 = _mm256_add_ps(fiz1,tz);
1893 fjx1 = _mm256_add_ps(fjx1,tx);
1894 fjy1 = _mm256_add_ps(fjy1,ty);
1895 fjz1 = _mm256_add_ps(fjz1,tz);
1897 /**************************
1898 * CALCULATE INTERACTIONS *
1899 **************************/
1901 r12 = _mm256_mul_ps(rsq12,rinv12);
1903 /* Calculate table index by multiplying r with table scale and truncate to integer */
1904 rt = _mm256_mul_ps(r12,vftabscale);
1905 vfitab = _mm256_cvttps_epi32(rt);
1906 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1907 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1908 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1909 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1910 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1911 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1913 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1914 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1915 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1916 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1917 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1918 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1919 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1920 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1921 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1922 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1923 Heps = _mm256_mul_ps(vfeps,H);
1924 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1925 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1926 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
1930 /* Calculate temporary vectorial force */
1931 tx = _mm256_mul_ps(fscal,dx12);
1932 ty = _mm256_mul_ps(fscal,dy12);
1933 tz = _mm256_mul_ps(fscal,dz12);
1935 /* Update vectorial force */
1936 fix1 = _mm256_add_ps(fix1,tx);
1937 fiy1 = _mm256_add_ps(fiy1,ty);
1938 fiz1 = _mm256_add_ps(fiz1,tz);
1940 fjx2 = _mm256_add_ps(fjx2,tx);
1941 fjy2 = _mm256_add_ps(fjy2,ty);
1942 fjz2 = _mm256_add_ps(fjz2,tz);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 r20 = _mm256_mul_ps(rsq20,rinv20);
1950 /* Calculate table index by multiplying r with table scale and truncate to integer */
1951 rt = _mm256_mul_ps(r20,vftabscale);
1952 vfitab = _mm256_cvttps_epi32(rt);
1953 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1954 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1955 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1956 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1957 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1958 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1960 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1961 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1962 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1963 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1964 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1965 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1966 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1967 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1968 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1969 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1970 Heps = _mm256_mul_ps(vfeps,H);
1971 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1972 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1973 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
1977 /* Calculate temporary vectorial force */
1978 tx = _mm256_mul_ps(fscal,dx20);
1979 ty = _mm256_mul_ps(fscal,dy20);
1980 tz = _mm256_mul_ps(fscal,dz20);
1982 /* Update vectorial force */
1983 fix2 = _mm256_add_ps(fix2,tx);
1984 fiy2 = _mm256_add_ps(fiy2,ty);
1985 fiz2 = _mm256_add_ps(fiz2,tz);
1987 fjx0 = _mm256_add_ps(fjx0,tx);
1988 fjy0 = _mm256_add_ps(fjy0,ty);
1989 fjz0 = _mm256_add_ps(fjz0,tz);
1991 /**************************
1992 * CALCULATE INTERACTIONS *
1993 **************************/
1995 r21 = _mm256_mul_ps(rsq21,rinv21);
1997 /* Calculate table index by multiplying r with table scale and truncate to integer */
1998 rt = _mm256_mul_ps(r21,vftabscale);
1999 vfitab = _mm256_cvttps_epi32(rt);
2000 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2001 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2002 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2003 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2004 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2005 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2007 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2008 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2009 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2010 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2011 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2012 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2013 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2014 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2015 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2016 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2017 Heps = _mm256_mul_ps(vfeps,H);
2018 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2019 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2020 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2024 /* Calculate temporary vectorial force */
2025 tx = _mm256_mul_ps(fscal,dx21);
2026 ty = _mm256_mul_ps(fscal,dy21);
2027 tz = _mm256_mul_ps(fscal,dz21);
2029 /* Update vectorial force */
2030 fix2 = _mm256_add_ps(fix2,tx);
2031 fiy2 = _mm256_add_ps(fiy2,ty);
2032 fiz2 = _mm256_add_ps(fiz2,tz);
2034 fjx1 = _mm256_add_ps(fjx1,tx);
2035 fjy1 = _mm256_add_ps(fjy1,ty);
2036 fjz1 = _mm256_add_ps(fjz1,tz);
2038 /**************************
2039 * CALCULATE INTERACTIONS *
2040 **************************/
2042 r22 = _mm256_mul_ps(rsq22,rinv22);
2044 /* Calculate table index by multiplying r with table scale and truncate to integer */
2045 rt = _mm256_mul_ps(r22,vftabscale);
2046 vfitab = _mm256_cvttps_epi32(rt);
2047 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2048 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2049 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2050 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2051 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2052 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2054 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2055 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2056 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2057 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2058 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2059 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2060 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2061 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2062 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2063 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2064 Heps = _mm256_mul_ps(vfeps,H);
2065 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2066 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2067 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2071 /* Calculate temporary vectorial force */
2072 tx = _mm256_mul_ps(fscal,dx22);
2073 ty = _mm256_mul_ps(fscal,dy22);
2074 tz = _mm256_mul_ps(fscal,dz22);
2076 /* Update vectorial force */
2077 fix2 = _mm256_add_ps(fix2,tx);
2078 fiy2 = _mm256_add_ps(fiy2,ty);
2079 fiz2 = _mm256_add_ps(fiz2,tz);
2081 fjx2 = _mm256_add_ps(fjx2,tx);
2082 fjy2 = _mm256_add_ps(fjy2,ty);
2083 fjz2 = _mm256_add_ps(fjz2,tz);
2085 fjptrA = f+j_coord_offsetA;
2086 fjptrB = f+j_coord_offsetB;
2087 fjptrC = f+j_coord_offsetC;
2088 fjptrD = f+j_coord_offsetD;
2089 fjptrE = f+j_coord_offsetE;
2090 fjptrF = f+j_coord_offsetF;
2091 fjptrG = f+j_coord_offsetG;
2092 fjptrH = f+j_coord_offsetH;
2094 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2095 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2097 /* Inner loop uses 351 flops */
2100 if(jidx<j_index_end)
2103 /* Get j neighbor index, and coordinate index */
2104 jnrlistA = jjnr[jidx];
2105 jnrlistB = jjnr[jidx+1];
2106 jnrlistC = jjnr[jidx+2];
2107 jnrlistD = jjnr[jidx+3];
2108 jnrlistE = jjnr[jidx+4];
2109 jnrlistF = jjnr[jidx+5];
2110 jnrlistG = jjnr[jidx+6];
2111 jnrlistH = jjnr[jidx+7];
2112 /* Sign of each element will be negative for non-real atoms.
2113 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2114 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2116 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2117 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2119 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2120 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2121 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2122 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2123 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2124 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2125 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2126 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2127 j_coord_offsetA = DIM*jnrA;
2128 j_coord_offsetB = DIM*jnrB;
2129 j_coord_offsetC = DIM*jnrC;
2130 j_coord_offsetD = DIM*jnrD;
2131 j_coord_offsetE = DIM*jnrE;
2132 j_coord_offsetF = DIM*jnrF;
2133 j_coord_offsetG = DIM*jnrG;
2134 j_coord_offsetH = DIM*jnrH;
2136 /* load j atom coordinates */
2137 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2138 x+j_coord_offsetC,x+j_coord_offsetD,
2139 x+j_coord_offsetE,x+j_coord_offsetF,
2140 x+j_coord_offsetG,x+j_coord_offsetH,
2141 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2143 /* Calculate displacement vector */
2144 dx00 = _mm256_sub_ps(ix0,jx0);
2145 dy00 = _mm256_sub_ps(iy0,jy0);
2146 dz00 = _mm256_sub_ps(iz0,jz0);
2147 dx01 = _mm256_sub_ps(ix0,jx1);
2148 dy01 = _mm256_sub_ps(iy0,jy1);
2149 dz01 = _mm256_sub_ps(iz0,jz1);
2150 dx02 = _mm256_sub_ps(ix0,jx2);
2151 dy02 = _mm256_sub_ps(iy0,jy2);
2152 dz02 = _mm256_sub_ps(iz0,jz2);
2153 dx10 = _mm256_sub_ps(ix1,jx0);
2154 dy10 = _mm256_sub_ps(iy1,jy0);
2155 dz10 = _mm256_sub_ps(iz1,jz0);
2156 dx11 = _mm256_sub_ps(ix1,jx1);
2157 dy11 = _mm256_sub_ps(iy1,jy1);
2158 dz11 = _mm256_sub_ps(iz1,jz1);
2159 dx12 = _mm256_sub_ps(ix1,jx2);
2160 dy12 = _mm256_sub_ps(iy1,jy2);
2161 dz12 = _mm256_sub_ps(iz1,jz2);
2162 dx20 = _mm256_sub_ps(ix2,jx0);
2163 dy20 = _mm256_sub_ps(iy2,jy0);
2164 dz20 = _mm256_sub_ps(iz2,jz0);
2165 dx21 = _mm256_sub_ps(ix2,jx1);
2166 dy21 = _mm256_sub_ps(iy2,jy1);
2167 dz21 = _mm256_sub_ps(iz2,jz1);
2168 dx22 = _mm256_sub_ps(ix2,jx2);
2169 dy22 = _mm256_sub_ps(iy2,jy2);
2170 dz22 = _mm256_sub_ps(iz2,jz2);
2172 /* Calculate squared distance and things based on it */
2173 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2174 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
2175 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
2176 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
2177 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2178 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2179 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
2180 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2181 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2183 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2184 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
2185 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
2186 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
2187 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2188 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2189 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
2190 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2191 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2193 fjx0 = _mm256_setzero_ps();
2194 fjy0 = _mm256_setzero_ps();
2195 fjz0 = _mm256_setzero_ps();
2196 fjx1 = _mm256_setzero_ps();
2197 fjy1 = _mm256_setzero_ps();
2198 fjz1 = _mm256_setzero_ps();
2199 fjx2 = _mm256_setzero_ps();
2200 fjy2 = _mm256_setzero_ps();
2201 fjz2 = _mm256_setzero_ps();
2203 /**************************
2204 * CALCULATE INTERACTIONS *
2205 **************************/
2207 r00 = _mm256_mul_ps(rsq00,rinv00);
2208 r00 = _mm256_andnot_ps(dummy_mask,r00);
2210 /* Calculate table index by multiplying r with table scale and truncate to integer */
2211 rt = _mm256_mul_ps(r00,vftabscale);
2212 vfitab = _mm256_cvttps_epi32(rt);
2213 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2214 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2215 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2216 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2217 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2218 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2220 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2221 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2222 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2223 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2224 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2225 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2226 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2227 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2228 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2229 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2230 Heps = _mm256_mul_ps(vfeps,H);
2231 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2232 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2233 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq00,FF),_mm256_mul_ps(vftabscale,rinv00)));
2237 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2239 /* Calculate temporary vectorial force */
2240 tx = _mm256_mul_ps(fscal,dx00);
2241 ty = _mm256_mul_ps(fscal,dy00);
2242 tz = _mm256_mul_ps(fscal,dz00);
2244 /* Update vectorial force */
2245 fix0 = _mm256_add_ps(fix0,tx);
2246 fiy0 = _mm256_add_ps(fiy0,ty);
2247 fiz0 = _mm256_add_ps(fiz0,tz);
2249 fjx0 = _mm256_add_ps(fjx0,tx);
2250 fjy0 = _mm256_add_ps(fjy0,ty);
2251 fjz0 = _mm256_add_ps(fjz0,tz);
2253 /**************************
2254 * CALCULATE INTERACTIONS *
2255 **************************/
2257 r01 = _mm256_mul_ps(rsq01,rinv01);
2258 r01 = _mm256_andnot_ps(dummy_mask,r01);
2260 /* Calculate table index by multiplying r with table scale and truncate to integer */
2261 rt = _mm256_mul_ps(r01,vftabscale);
2262 vfitab = _mm256_cvttps_epi32(rt);
2263 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2264 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2265 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2266 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2267 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2268 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2270 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2271 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2272 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2273 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2274 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2275 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2276 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2277 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2278 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2279 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2280 Heps = _mm256_mul_ps(vfeps,H);
2281 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2282 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2283 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq01,FF),_mm256_mul_ps(vftabscale,rinv01)));
2287 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2289 /* Calculate temporary vectorial force */
2290 tx = _mm256_mul_ps(fscal,dx01);
2291 ty = _mm256_mul_ps(fscal,dy01);
2292 tz = _mm256_mul_ps(fscal,dz01);
2294 /* Update vectorial force */
2295 fix0 = _mm256_add_ps(fix0,tx);
2296 fiy0 = _mm256_add_ps(fiy0,ty);
2297 fiz0 = _mm256_add_ps(fiz0,tz);
2299 fjx1 = _mm256_add_ps(fjx1,tx);
2300 fjy1 = _mm256_add_ps(fjy1,ty);
2301 fjz1 = _mm256_add_ps(fjz1,tz);
2303 /**************************
2304 * CALCULATE INTERACTIONS *
2305 **************************/
2307 r02 = _mm256_mul_ps(rsq02,rinv02);
2308 r02 = _mm256_andnot_ps(dummy_mask,r02);
2310 /* Calculate table index by multiplying r with table scale and truncate to integer */
2311 rt = _mm256_mul_ps(r02,vftabscale);
2312 vfitab = _mm256_cvttps_epi32(rt);
2313 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2314 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2315 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2316 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2317 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2318 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2320 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2321 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2323 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2324 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2325 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2327 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2328 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2329 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2330 Heps = _mm256_mul_ps(vfeps,H);
2331 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2332 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2333 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq02,FF),_mm256_mul_ps(vftabscale,rinv02)));
2337 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2339 /* Calculate temporary vectorial force */
2340 tx = _mm256_mul_ps(fscal,dx02);
2341 ty = _mm256_mul_ps(fscal,dy02);
2342 tz = _mm256_mul_ps(fscal,dz02);
2344 /* Update vectorial force */
2345 fix0 = _mm256_add_ps(fix0,tx);
2346 fiy0 = _mm256_add_ps(fiy0,ty);
2347 fiz0 = _mm256_add_ps(fiz0,tz);
2349 fjx2 = _mm256_add_ps(fjx2,tx);
2350 fjy2 = _mm256_add_ps(fjy2,ty);
2351 fjz2 = _mm256_add_ps(fjz2,tz);
2353 /**************************
2354 * CALCULATE INTERACTIONS *
2355 **************************/
2357 r10 = _mm256_mul_ps(rsq10,rinv10);
2358 r10 = _mm256_andnot_ps(dummy_mask,r10);
2360 /* Calculate table index by multiplying r with table scale and truncate to integer */
2361 rt = _mm256_mul_ps(r10,vftabscale);
2362 vfitab = _mm256_cvttps_epi32(rt);
2363 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2364 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2365 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2366 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2367 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2368 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2370 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2371 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2372 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2373 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2374 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2375 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2376 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2377 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2378 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2379 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2380 Heps = _mm256_mul_ps(vfeps,H);
2381 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2382 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2383 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq10,FF),_mm256_mul_ps(vftabscale,rinv10)));
2387 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2389 /* Calculate temporary vectorial force */
2390 tx = _mm256_mul_ps(fscal,dx10);
2391 ty = _mm256_mul_ps(fscal,dy10);
2392 tz = _mm256_mul_ps(fscal,dz10);
2394 /* Update vectorial force */
2395 fix1 = _mm256_add_ps(fix1,tx);
2396 fiy1 = _mm256_add_ps(fiy1,ty);
2397 fiz1 = _mm256_add_ps(fiz1,tz);
2399 fjx0 = _mm256_add_ps(fjx0,tx);
2400 fjy0 = _mm256_add_ps(fjy0,ty);
2401 fjz0 = _mm256_add_ps(fjz0,tz);
2403 /**************************
2404 * CALCULATE INTERACTIONS *
2405 **************************/
2407 r11 = _mm256_mul_ps(rsq11,rinv11);
2408 r11 = _mm256_andnot_ps(dummy_mask,r11);
2410 /* Calculate table index by multiplying r with table scale and truncate to integer */
2411 rt = _mm256_mul_ps(r11,vftabscale);
2412 vfitab = _mm256_cvttps_epi32(rt);
2413 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2414 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2415 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2416 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2417 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2418 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2420 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2421 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2422 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2423 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2424 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2425 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2426 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2427 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2428 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2429 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2430 Heps = _mm256_mul_ps(vfeps,H);
2431 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2432 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2433 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
2437 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2439 /* Calculate temporary vectorial force */
2440 tx = _mm256_mul_ps(fscal,dx11);
2441 ty = _mm256_mul_ps(fscal,dy11);
2442 tz = _mm256_mul_ps(fscal,dz11);
2444 /* Update vectorial force */
2445 fix1 = _mm256_add_ps(fix1,tx);
2446 fiy1 = _mm256_add_ps(fiy1,ty);
2447 fiz1 = _mm256_add_ps(fiz1,tz);
2449 fjx1 = _mm256_add_ps(fjx1,tx);
2450 fjy1 = _mm256_add_ps(fjy1,ty);
2451 fjz1 = _mm256_add_ps(fjz1,tz);
2453 /**************************
2454 * CALCULATE INTERACTIONS *
2455 **************************/
2457 r12 = _mm256_mul_ps(rsq12,rinv12);
2458 r12 = _mm256_andnot_ps(dummy_mask,r12);
2460 /* Calculate table index by multiplying r with table scale and truncate to integer */
2461 rt = _mm256_mul_ps(r12,vftabscale);
2462 vfitab = _mm256_cvttps_epi32(rt);
2463 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2464 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2465 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2466 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2467 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2468 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2470 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2471 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2472 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2473 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2474 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2475 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2476 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2477 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2478 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2479 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2480 Heps = _mm256_mul_ps(vfeps,H);
2481 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2482 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2483 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
2487 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2489 /* Calculate temporary vectorial force */
2490 tx = _mm256_mul_ps(fscal,dx12);
2491 ty = _mm256_mul_ps(fscal,dy12);
2492 tz = _mm256_mul_ps(fscal,dz12);
2494 /* Update vectorial force */
2495 fix1 = _mm256_add_ps(fix1,tx);
2496 fiy1 = _mm256_add_ps(fiy1,ty);
2497 fiz1 = _mm256_add_ps(fiz1,tz);
2499 fjx2 = _mm256_add_ps(fjx2,tx);
2500 fjy2 = _mm256_add_ps(fjy2,ty);
2501 fjz2 = _mm256_add_ps(fjz2,tz);
2503 /**************************
2504 * CALCULATE INTERACTIONS *
2505 **************************/
2507 r20 = _mm256_mul_ps(rsq20,rinv20);
2508 r20 = _mm256_andnot_ps(dummy_mask,r20);
2510 /* Calculate table index by multiplying r with table scale and truncate to integer */
2511 rt = _mm256_mul_ps(r20,vftabscale);
2512 vfitab = _mm256_cvttps_epi32(rt);
2513 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2514 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2515 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2516 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2517 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2518 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2520 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2521 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2522 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2523 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2524 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2525 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2526 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2527 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2528 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2529 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2530 Heps = _mm256_mul_ps(vfeps,H);
2531 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2532 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2533 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq20,FF),_mm256_mul_ps(vftabscale,rinv20)));
2537 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2539 /* Calculate temporary vectorial force */
2540 tx = _mm256_mul_ps(fscal,dx20);
2541 ty = _mm256_mul_ps(fscal,dy20);
2542 tz = _mm256_mul_ps(fscal,dz20);
2544 /* Update vectorial force */
2545 fix2 = _mm256_add_ps(fix2,tx);
2546 fiy2 = _mm256_add_ps(fiy2,ty);
2547 fiz2 = _mm256_add_ps(fiz2,tz);
2549 fjx0 = _mm256_add_ps(fjx0,tx);
2550 fjy0 = _mm256_add_ps(fjy0,ty);
2551 fjz0 = _mm256_add_ps(fjz0,tz);
2553 /**************************
2554 * CALCULATE INTERACTIONS *
2555 **************************/
2557 r21 = _mm256_mul_ps(rsq21,rinv21);
2558 r21 = _mm256_andnot_ps(dummy_mask,r21);
2560 /* Calculate table index by multiplying r with table scale and truncate to integer */
2561 rt = _mm256_mul_ps(r21,vftabscale);
2562 vfitab = _mm256_cvttps_epi32(rt);
2563 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2564 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2565 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2566 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2567 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2568 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2570 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2571 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2572 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2573 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2575 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2576 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2577 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2578 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2579 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2580 Heps = _mm256_mul_ps(vfeps,H);
2581 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2582 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2583 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2587 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2589 /* Calculate temporary vectorial force */
2590 tx = _mm256_mul_ps(fscal,dx21);
2591 ty = _mm256_mul_ps(fscal,dy21);
2592 tz = _mm256_mul_ps(fscal,dz21);
2594 /* Update vectorial force */
2595 fix2 = _mm256_add_ps(fix2,tx);
2596 fiy2 = _mm256_add_ps(fiy2,ty);
2597 fiz2 = _mm256_add_ps(fiz2,tz);
2599 fjx1 = _mm256_add_ps(fjx1,tx);
2600 fjy1 = _mm256_add_ps(fjy1,ty);
2601 fjz1 = _mm256_add_ps(fjz1,tz);
2603 /**************************
2604 * CALCULATE INTERACTIONS *
2605 **************************/
2607 r22 = _mm256_mul_ps(rsq22,rinv22);
2608 r22 = _mm256_andnot_ps(dummy_mask,r22);
2610 /* Calculate table index by multiplying r with table scale and truncate to integer */
2611 rt = _mm256_mul_ps(r22,vftabscale);
2612 vfitab = _mm256_cvttps_epi32(rt);
2613 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2614 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2615 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2616 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2617 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2618 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2620 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2621 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2622 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2623 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2624 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2625 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2626 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2627 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2628 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2629 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2630 Heps = _mm256_mul_ps(vfeps,H);
2631 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2632 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2633 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2637 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2639 /* Calculate temporary vectorial force */
2640 tx = _mm256_mul_ps(fscal,dx22);
2641 ty = _mm256_mul_ps(fscal,dy22);
2642 tz = _mm256_mul_ps(fscal,dz22);
2644 /* Update vectorial force */
2645 fix2 = _mm256_add_ps(fix2,tx);
2646 fiy2 = _mm256_add_ps(fiy2,ty);
2647 fiz2 = _mm256_add_ps(fiz2,tz);
2649 fjx2 = _mm256_add_ps(fjx2,tx);
2650 fjy2 = _mm256_add_ps(fjy2,ty);
2651 fjz2 = _mm256_add_ps(fjz2,tz);
2653 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2654 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2655 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2656 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2657 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2658 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2659 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2660 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2662 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2663 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2665 /* Inner loop uses 360 flops */
2668 /* End of innermost loop */
2670 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2671 f+i_coord_offset,fshift+i_shift_offset);
2673 /* Increment number of inner iterations */
2674 inneriter += j_index_end - j_index_start;
2676 /* Outer loop uses 18 flops */
2679 /* Increment number of outer iterations */
2682 /* Update outer/inner flops */
2684 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);