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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_single
52 * Electrostatics interaction: None
53 * VdW interaction: LJEwald
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
93 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
95 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
97 __m128 one_half = _mm_set1_ps(0.5);
98 __m128 minus_one = _mm_set1_ps(-1.0);
99 __m128 dummy_mask,cutoff_mask;
100 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
101 __m128 one = _mm_set1_ps(1.0);
102 __m128 two = _mm_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
117 vdwgridparam = fr->ljpme_c6grid;
118 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
119 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
120 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_ps();
155 fiy0 = _mm_setzero_ps();
156 fiz0 = _mm_setzero_ps();
158 /* Load parameters for i particles */
159 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 vvdwsum = _mm_setzero_ps();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
168 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
175 j_coord_offsetC = DIM*jnrC;
176 j_coord_offsetD = DIM*jnrD;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
180 x+j_coord_offsetC,x+j_coord_offsetD,
183 /* Calculate displacement vector */
184 dx00 = _mm_sub_ps(ix0,jx0);
185 dy00 = _mm_sub_ps(iy0,jy0);
186 dz00 = _mm_sub_ps(iz0,jz0);
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
191 rinv00 = gmx_mm_invsqrt_ps(rsq00);
193 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
195 /* Load parameters for j particles */
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
198 vdwjidx0C = 2*vdwtype[jnrC+0];
199 vdwjidx0D = 2*vdwtype[jnrD+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
205 r00 = _mm_mul_ps(rsq00,rinv00);
207 /* Compute parameters for interactions between i and j atoms */
208 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
209 vdwparam+vdwioffset0+vdwjidx0B,
210 vdwparam+vdwioffset0+vdwjidx0C,
211 vdwparam+vdwioffset0+vdwjidx0D,
213 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
214 vdwgridparam+vdwioffset0+vdwjidx0B,
215 vdwgridparam+vdwioffset0+vdwjidx0C,
216 vdwgridparam+vdwioffset0+vdwjidx0D);
218 /* Analytical LJ-PME */
219 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
220 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
221 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
222 exponent = gmx_simd_exp_r(ewcljrsq);
223 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
224 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
225 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
226 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
227 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
228 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
229 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
230 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
232 /* Update potential sum for this i atom from the interaction with this j atom. */
233 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
237 /* Calculate temporary vectorial force */
238 tx = _mm_mul_ps(fscal,dx00);
239 ty = _mm_mul_ps(fscal,dy00);
240 tz = _mm_mul_ps(fscal,dz00);
242 /* Update vectorial force */
243 fix0 = _mm_add_ps(fix0,tx);
244 fiy0 = _mm_add_ps(fiy0,ty);
245 fiz0 = _mm_add_ps(fiz0,tz);
247 fjptrA = f+j_coord_offsetA;
248 fjptrB = f+j_coord_offsetB;
249 fjptrC = f+j_coord_offsetC;
250 fjptrD = f+j_coord_offsetD;
251 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
253 /* Inner loop uses 51 flops */
259 /* Get j neighbor index, and coordinate index */
260 jnrlistA = jjnr[jidx];
261 jnrlistB = jjnr[jidx+1];
262 jnrlistC = jjnr[jidx+2];
263 jnrlistD = jjnr[jidx+3];
264 /* Sign of each element will be negative for non-real atoms.
265 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
266 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
268 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
269 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
270 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
271 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
272 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
273 j_coord_offsetA = DIM*jnrA;
274 j_coord_offsetB = DIM*jnrB;
275 j_coord_offsetC = DIM*jnrC;
276 j_coord_offsetD = DIM*jnrD;
278 /* load j atom coordinates */
279 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
280 x+j_coord_offsetC,x+j_coord_offsetD,
283 /* Calculate displacement vector */
284 dx00 = _mm_sub_ps(ix0,jx0);
285 dy00 = _mm_sub_ps(iy0,jy0);
286 dz00 = _mm_sub_ps(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
291 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
295 /* Load parameters for j particles */
296 vdwjidx0A = 2*vdwtype[jnrA+0];
297 vdwjidx0B = 2*vdwtype[jnrB+0];
298 vdwjidx0C = 2*vdwtype[jnrC+0];
299 vdwjidx0D = 2*vdwtype[jnrD+0];
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r00 = _mm_mul_ps(rsq00,rinv00);
306 r00 = _mm_andnot_ps(dummy_mask,r00);
308 /* Compute parameters for interactions between i and j atoms */
309 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
310 vdwparam+vdwioffset0+vdwjidx0B,
311 vdwparam+vdwioffset0+vdwjidx0C,
312 vdwparam+vdwioffset0+vdwjidx0D,
314 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
315 vdwgridparam+vdwioffset0+vdwjidx0B,
316 vdwgridparam+vdwioffset0+vdwjidx0C,
317 vdwgridparam+vdwioffset0+vdwjidx0D);
319 /* Analytical LJ-PME */
320 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
321 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
322 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
323 exponent = gmx_simd_exp_r(ewcljrsq);
324 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
325 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
326 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
327 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
328 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
329 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
330 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
331 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
335 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
339 fscal = _mm_andnot_ps(dummy_mask,fscal);
341 /* Calculate temporary vectorial force */
342 tx = _mm_mul_ps(fscal,dx00);
343 ty = _mm_mul_ps(fscal,dy00);
344 tz = _mm_mul_ps(fscal,dz00);
346 /* Update vectorial force */
347 fix0 = _mm_add_ps(fix0,tx);
348 fiy0 = _mm_add_ps(fiy0,ty);
349 fiz0 = _mm_add_ps(fiz0,tz);
351 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
352 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
353 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
354 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
355 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
357 /* Inner loop uses 52 flops */
360 /* End of innermost loop */
362 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
363 f+i_coord_offset,fshift+i_shift_offset);
366 /* Update potential energies */
367 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
369 /* Increment number of inner iterations */
370 inneriter += j_index_end - j_index_start;
372 /* Outer loop uses 7 flops */
375 /* Increment number of outer iterations */
378 /* Update outer/inner flops */
380 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*52);
383 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_single
384 * Electrostatics interaction: None
385 * VdW interaction: LJEwald
386 * Geometry: Particle-Particle
387 * Calculate force/pot: Force
390 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_single
391 (t_nblist * gmx_restrict nlist,
392 rvec * gmx_restrict xx,
393 rvec * gmx_restrict ff,
394 t_forcerec * gmx_restrict fr,
395 t_mdatoms * gmx_restrict mdatoms,
396 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
397 t_nrnb * gmx_restrict nrnb)
399 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
400 * just 0 for non-waters.
401 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
402 * jnr indices corresponding to data put in the four positions in the SIMD register.
404 int i_shift_offset,i_coord_offset,outeriter,inneriter;
405 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
406 int jnrA,jnrB,jnrC,jnrD;
407 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
408 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
409 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
411 real *shiftvec,*fshift,*x,*f;
412 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
414 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
416 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
417 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
418 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
419 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
421 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
424 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
425 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
427 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
429 __m128 one_half = _mm_set1_ps(0.5);
430 __m128 minus_one = _mm_set1_ps(-1.0);
431 __m128 dummy_mask,cutoff_mask;
432 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
433 __m128 one = _mm_set1_ps(1.0);
434 __m128 two = _mm_set1_ps(2.0);
440 jindex = nlist->jindex;
442 shiftidx = nlist->shift;
444 shiftvec = fr->shift_vec[0];
445 fshift = fr->fshift[0];
446 nvdwtype = fr->ntype;
448 vdwtype = mdatoms->typeA;
449 vdwgridparam = fr->ljpme_c6grid;
450 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
451 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
452 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
454 /* Avoid stupid compiler warnings */
455 jnrA = jnrB = jnrC = jnrD = 0;
464 for(iidx=0;iidx<4*DIM;iidx++)
469 /* Start outer loop over neighborlists */
470 for(iidx=0; iidx<nri; iidx++)
472 /* Load shift vector for this list */
473 i_shift_offset = DIM*shiftidx[iidx];
475 /* Load limits for loop over neighbors */
476 j_index_start = jindex[iidx];
477 j_index_end = jindex[iidx+1];
479 /* Get outer coordinate index */
481 i_coord_offset = DIM*inr;
483 /* Load i particle coords and add shift vector */
484 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
486 fix0 = _mm_setzero_ps();
487 fiy0 = _mm_setzero_ps();
488 fiz0 = _mm_setzero_ps();
490 /* Load parameters for i particles */
491 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
493 /* Start inner kernel loop */
494 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
497 /* Get j neighbor index, and coordinate index */
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
504 j_coord_offsetC = DIM*jnrC;
505 j_coord_offsetD = DIM*jnrD;
507 /* load j atom coordinates */
508 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
509 x+j_coord_offsetC,x+j_coord_offsetD,
512 /* Calculate displacement vector */
513 dx00 = _mm_sub_ps(ix0,jx0);
514 dy00 = _mm_sub_ps(iy0,jy0);
515 dz00 = _mm_sub_ps(iz0,jz0);
517 /* Calculate squared distance and things based on it */
518 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
520 rinv00 = gmx_mm_invsqrt_ps(rsq00);
522 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
524 /* Load parameters for j particles */
525 vdwjidx0A = 2*vdwtype[jnrA+0];
526 vdwjidx0B = 2*vdwtype[jnrB+0];
527 vdwjidx0C = 2*vdwtype[jnrC+0];
528 vdwjidx0D = 2*vdwtype[jnrD+0];
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 r00 = _mm_mul_ps(rsq00,rinv00);
536 /* Compute parameters for interactions between i and j atoms */
537 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
538 vdwparam+vdwioffset0+vdwjidx0B,
539 vdwparam+vdwioffset0+vdwjidx0C,
540 vdwparam+vdwioffset0+vdwjidx0D,
542 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
543 vdwgridparam+vdwioffset0+vdwjidx0B,
544 vdwgridparam+vdwioffset0+vdwjidx0C,
545 vdwgridparam+vdwioffset0+vdwjidx0D);
547 /* Analytical LJ-PME */
548 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
549 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
550 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
551 exponent = gmx_simd_exp_r(ewcljrsq);
552 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
553 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
554 /* f6A = 6 * C6grid * (1 - poly) */
555 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
556 /* f6B = C6grid * exponent * beta^6 */
557 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
558 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
559 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_ps(fscal,dx00);
565 ty = _mm_mul_ps(fscal,dy00);
566 tz = _mm_mul_ps(fscal,dz00);
568 /* Update vectorial force */
569 fix0 = _mm_add_ps(fix0,tx);
570 fiy0 = _mm_add_ps(fiy0,ty);
571 fiz0 = _mm_add_ps(fiz0,tz);
573 fjptrA = f+j_coord_offsetA;
574 fjptrB = f+j_coord_offsetB;
575 fjptrC = f+j_coord_offsetC;
576 fjptrD = f+j_coord_offsetD;
577 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
579 /* Inner loop uses 46 flops */
585 /* Get j neighbor index, and coordinate index */
586 jnrlistA = jjnr[jidx];
587 jnrlistB = jjnr[jidx+1];
588 jnrlistC = jjnr[jidx+2];
589 jnrlistD = jjnr[jidx+3];
590 /* Sign of each element will be negative for non-real atoms.
591 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
592 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
594 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
595 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
596 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
597 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
598 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
599 j_coord_offsetA = DIM*jnrA;
600 j_coord_offsetB = DIM*jnrB;
601 j_coord_offsetC = DIM*jnrC;
602 j_coord_offsetD = DIM*jnrD;
604 /* load j atom coordinates */
605 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
606 x+j_coord_offsetC,x+j_coord_offsetD,
609 /* Calculate displacement vector */
610 dx00 = _mm_sub_ps(ix0,jx0);
611 dy00 = _mm_sub_ps(iy0,jy0);
612 dz00 = _mm_sub_ps(iz0,jz0);
614 /* Calculate squared distance and things based on it */
615 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
617 rinv00 = gmx_mm_invsqrt_ps(rsq00);
619 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
621 /* Load parameters for j particles */
622 vdwjidx0A = 2*vdwtype[jnrA+0];
623 vdwjidx0B = 2*vdwtype[jnrB+0];
624 vdwjidx0C = 2*vdwtype[jnrC+0];
625 vdwjidx0D = 2*vdwtype[jnrD+0];
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 r00 = _mm_mul_ps(rsq00,rinv00);
632 r00 = _mm_andnot_ps(dummy_mask,r00);
634 /* Compute parameters for interactions between i and j atoms */
635 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
636 vdwparam+vdwioffset0+vdwjidx0B,
637 vdwparam+vdwioffset0+vdwjidx0C,
638 vdwparam+vdwioffset0+vdwjidx0D,
640 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
641 vdwgridparam+vdwioffset0+vdwjidx0B,
642 vdwgridparam+vdwioffset0+vdwjidx0C,
643 vdwgridparam+vdwioffset0+vdwjidx0D);
645 /* Analytical LJ-PME */
646 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
647 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
648 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
649 exponent = gmx_simd_exp_r(ewcljrsq);
650 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
651 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
652 /* f6A = 6 * C6grid * (1 - poly) */
653 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
654 /* f6B = C6grid * exponent * beta^6 */
655 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
656 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
657 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
661 fscal = _mm_andnot_ps(dummy_mask,fscal);
663 /* Calculate temporary vectorial force */
664 tx = _mm_mul_ps(fscal,dx00);
665 ty = _mm_mul_ps(fscal,dy00);
666 tz = _mm_mul_ps(fscal,dz00);
668 /* Update vectorial force */
669 fix0 = _mm_add_ps(fix0,tx);
670 fiy0 = _mm_add_ps(fiy0,ty);
671 fiz0 = _mm_add_ps(fiz0,tz);
673 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
674 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
675 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
676 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
677 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
679 /* Inner loop uses 47 flops */
682 /* End of innermost loop */
684 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
685 f+i_coord_offset,fshift+i_shift_offset);
687 /* Increment number of inner iterations */
688 inneriter += j_index_end - j_index_start;
690 /* Outer loop uses 6 flops */
693 /* Increment number of outer iterations */
696 /* Update outer/inner flops */
698 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*47);