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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_sse4_1_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 refer to j loop unrolling done with SSE, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m128 dummy_mask,cutoff_mask;
102 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
103 __m128 one = _mm_set1_ps(1.0);
104 __m128 two = _mm_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
132 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
133 rvdw = _mm_set1_ps(fr->rvdw);
135 /* Avoid stupid compiler warnings */
136 jnrA = jnrB = jnrC = jnrD = 0;
145 for(iidx=0;iidx<4*DIM;iidx++)
150 /* Start outer loop over neighborlists */
151 for(iidx=0; iidx<nri; iidx++)
153 /* Load shift vector for this list */
154 i_shift_offset = DIM*shiftidx[iidx];
156 /* Load limits for loop over neighbors */
157 j_index_start = jindex[iidx];
158 j_index_end = jindex[iidx+1];
160 /* Get outer coordinate index */
162 i_coord_offset = DIM*inr;
164 /* Load i particle coords and add shift vector */
165 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
167 fix0 = _mm_setzero_ps();
168 fiy0 = _mm_setzero_ps();
169 fiz0 = _mm_setzero_ps();
171 /* Load parameters for i particles */
172 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
173 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177 vvdwsum = _mm_setzero_ps();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
183 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_ps(ix0,jx0);
200 dy00 = _mm_sub_ps(iy0,jy0);
201 dz00 = _mm_sub_ps(iz0,jz0);
203 /* Calculate squared distance and things based on it */
204 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
206 rinv00 = gmx_mm_invsqrt_ps(rsq00);
208 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
210 /* Load parameters for j particles */
211 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
212 charge+jnrC+0,charge+jnrD+0);
213 vdwjidx0A = 2*vdwtype[jnrA+0];
214 vdwjidx0B = 2*vdwtype[jnrB+0];
215 vdwjidx0C = 2*vdwtype[jnrC+0];
216 vdwjidx0D = 2*vdwtype[jnrD+0];
218 /**************************
219 * CALCULATE INTERACTIONS *
220 **************************/
222 if (gmx_mm_any_lt(rsq00,rcutoff2))
225 r00 = _mm_mul_ps(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm_mul_ps(iq0,jq0);
229 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
230 vdwparam+vdwioffset0+vdwjidx0B,
231 vdwparam+vdwioffset0+vdwjidx0C,
232 vdwparam+vdwioffset0+vdwjidx0D,
235 /* EWALD ELECTROSTATICS */
237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
238 ewrt = _mm_mul_ps(r00,ewtabscale);
239 ewitab = _mm_cvttps_epi32(ewrt);
240 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
241 ewitab = _mm_slli_epi32(ewitab,2);
242 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
243 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
244 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
245 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
246 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
247 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
248 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
249 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
250 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
252 /* LENNARD-JONES DISPERSION/REPULSION */
254 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
255 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
256 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
257 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
258 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
259 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
261 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
263 /* Update potential sum for this i atom from the interaction with this j atom. */
264 velec = _mm_and_ps(velec,cutoff_mask);
265 velecsum = _mm_add_ps(velecsum,velec);
266 vvdw = _mm_and_ps(vvdw,cutoff_mask);
267 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
269 fscal = _mm_add_ps(felec,fvdw);
271 fscal = _mm_and_ps(fscal,cutoff_mask);
273 /* Calculate temporary vectorial force */
274 tx = _mm_mul_ps(fscal,dx00);
275 ty = _mm_mul_ps(fscal,dy00);
276 tz = _mm_mul_ps(fscal,dz00);
278 /* Update vectorial force */
279 fix0 = _mm_add_ps(fix0,tx);
280 fiy0 = _mm_add_ps(fiy0,ty);
281 fiz0 = _mm_add_ps(fiz0,tz);
283 fjptrA = f+j_coord_offsetA;
284 fjptrB = f+j_coord_offsetB;
285 fjptrC = f+j_coord_offsetC;
286 fjptrD = f+j_coord_offsetD;
287 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
291 /* Inner loop uses 64 flops */
297 /* Get j neighbor index, and coordinate index */
298 jnrlistA = jjnr[jidx];
299 jnrlistB = jjnr[jidx+1];
300 jnrlistC = jjnr[jidx+2];
301 jnrlistD = jjnr[jidx+3];
302 /* Sign of each element will be negative for non-real atoms.
303 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
304 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
306 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
307 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
308 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
309 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
310 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
311 j_coord_offsetA = DIM*jnrA;
312 j_coord_offsetB = DIM*jnrB;
313 j_coord_offsetC = DIM*jnrC;
314 j_coord_offsetD = DIM*jnrD;
316 /* load j atom coordinates */
317 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
318 x+j_coord_offsetC,x+j_coord_offsetD,
321 /* Calculate displacement vector */
322 dx00 = _mm_sub_ps(ix0,jx0);
323 dy00 = _mm_sub_ps(iy0,jy0);
324 dz00 = _mm_sub_ps(iz0,jz0);
326 /* Calculate squared distance and things based on it */
327 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
329 rinv00 = gmx_mm_invsqrt_ps(rsq00);
331 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
333 /* Load parameters for j particles */
334 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
335 charge+jnrC+0,charge+jnrD+0);
336 vdwjidx0A = 2*vdwtype[jnrA+0];
337 vdwjidx0B = 2*vdwtype[jnrB+0];
338 vdwjidx0C = 2*vdwtype[jnrC+0];
339 vdwjidx0D = 2*vdwtype[jnrD+0];
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 if (gmx_mm_any_lt(rsq00,rcutoff2))
348 r00 = _mm_mul_ps(rsq00,rinv00);
349 r00 = _mm_andnot_ps(dummy_mask,r00);
351 /* Compute parameters for interactions between i and j atoms */
352 qq00 = _mm_mul_ps(iq0,jq0);
353 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
354 vdwparam+vdwioffset0+vdwjidx0B,
355 vdwparam+vdwioffset0+vdwjidx0C,
356 vdwparam+vdwioffset0+vdwjidx0D,
359 /* EWALD ELECTROSTATICS */
361 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
362 ewrt = _mm_mul_ps(r00,ewtabscale);
363 ewitab = _mm_cvttps_epi32(ewrt);
364 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
365 ewitab = _mm_slli_epi32(ewitab,2);
366 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
367 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
368 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
369 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
370 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
371 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
372 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
373 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
374 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
376 /* LENNARD-JONES DISPERSION/REPULSION */
378 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
379 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
380 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
381 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
382 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
383 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
385 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_and_ps(velec,cutoff_mask);
389 velec = _mm_andnot_ps(dummy_mask,velec);
390 velecsum = _mm_add_ps(velecsum,velec);
391 vvdw = _mm_and_ps(vvdw,cutoff_mask);
392 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
393 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
395 fscal = _mm_add_ps(felec,fvdw);
397 fscal = _mm_and_ps(fscal,cutoff_mask);
399 fscal = _mm_andnot_ps(dummy_mask,fscal);
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_ps(fscal,dx00);
403 ty = _mm_mul_ps(fscal,dy00);
404 tz = _mm_mul_ps(fscal,dz00);
406 /* Update vectorial force */
407 fix0 = _mm_add_ps(fix0,tx);
408 fiy0 = _mm_add_ps(fiy0,ty);
409 fiz0 = _mm_add_ps(fiz0,tz);
411 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
412 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
413 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
414 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
415 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
419 /* Inner loop uses 65 flops */
422 /* End of innermost loop */
424 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
425 f+i_coord_offset,fshift+i_shift_offset);
428 /* Update potential energies */
429 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
430 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
432 /* Increment number of inner iterations */
433 inneriter += j_index_end - j_index_start;
435 /* Outer loop uses 9 flops */
438 /* Increment number of outer iterations */
441 /* Update outer/inner flops */
443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*65);
446 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_single
447 * Electrostatics interaction: Ewald
448 * VdW interaction: LennardJones
449 * Geometry: Particle-Particle
450 * Calculate force/pot: Force
453 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sse4_1_single
454 (t_nblist * gmx_restrict nlist,
455 rvec * gmx_restrict xx,
456 rvec * gmx_restrict ff,
457 t_forcerec * gmx_restrict fr,
458 t_mdatoms * gmx_restrict mdatoms,
459 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
460 t_nrnb * gmx_restrict nrnb)
462 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
463 * just 0 for non-waters.
464 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
465 * jnr indices corresponding to data put in the four positions in the SIMD register.
467 int i_shift_offset,i_coord_offset,outeriter,inneriter;
468 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
469 int jnrA,jnrB,jnrC,jnrD;
470 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
471 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
472 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
474 real *shiftvec,*fshift,*x,*f;
475 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
477 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
479 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
480 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
481 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
482 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
483 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
486 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
489 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
490 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
492 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
494 __m128 dummy_mask,cutoff_mask;
495 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
496 __m128 one = _mm_set1_ps(1.0);
497 __m128 two = _mm_set1_ps(2.0);
503 jindex = nlist->jindex;
505 shiftidx = nlist->shift;
507 shiftvec = fr->shift_vec[0];
508 fshift = fr->fshift[0];
509 facel = _mm_set1_ps(fr->epsfac);
510 charge = mdatoms->chargeA;
511 nvdwtype = fr->ntype;
513 vdwtype = mdatoms->typeA;
515 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
516 ewtab = fr->ic->tabq_coul_F;
517 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
518 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
520 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
521 rcutoff_scalar = fr->rcoulomb;
522 rcutoff = _mm_set1_ps(rcutoff_scalar);
523 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
525 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
526 rvdw = _mm_set1_ps(fr->rvdw);
528 /* Avoid stupid compiler warnings */
529 jnrA = jnrB = jnrC = jnrD = 0;
538 for(iidx=0;iidx<4*DIM;iidx++)
543 /* Start outer loop over neighborlists */
544 for(iidx=0; iidx<nri; iidx++)
546 /* Load shift vector for this list */
547 i_shift_offset = DIM*shiftidx[iidx];
549 /* Load limits for loop over neighbors */
550 j_index_start = jindex[iidx];
551 j_index_end = jindex[iidx+1];
553 /* Get outer coordinate index */
555 i_coord_offset = DIM*inr;
557 /* Load i particle coords and add shift vector */
558 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
560 fix0 = _mm_setzero_ps();
561 fiy0 = _mm_setzero_ps();
562 fiz0 = _mm_setzero_ps();
564 /* Load parameters for i particles */
565 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
566 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
568 /* Start inner kernel loop */
569 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
572 /* Get j neighbor index, and coordinate index */
577 j_coord_offsetA = DIM*jnrA;
578 j_coord_offsetB = DIM*jnrB;
579 j_coord_offsetC = DIM*jnrC;
580 j_coord_offsetD = DIM*jnrD;
582 /* load j atom coordinates */
583 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
584 x+j_coord_offsetC,x+j_coord_offsetD,
587 /* Calculate displacement vector */
588 dx00 = _mm_sub_ps(ix0,jx0);
589 dy00 = _mm_sub_ps(iy0,jy0);
590 dz00 = _mm_sub_ps(iz0,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
595 rinv00 = gmx_mm_invsqrt_ps(rsq00);
597 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
599 /* Load parameters for j particles */
600 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
601 charge+jnrC+0,charge+jnrD+0);
602 vdwjidx0A = 2*vdwtype[jnrA+0];
603 vdwjidx0B = 2*vdwtype[jnrB+0];
604 vdwjidx0C = 2*vdwtype[jnrC+0];
605 vdwjidx0D = 2*vdwtype[jnrD+0];
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 if (gmx_mm_any_lt(rsq00,rcutoff2))
614 r00 = _mm_mul_ps(rsq00,rinv00);
616 /* Compute parameters for interactions between i and j atoms */
617 qq00 = _mm_mul_ps(iq0,jq0);
618 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
619 vdwparam+vdwioffset0+vdwjidx0B,
620 vdwparam+vdwioffset0+vdwjidx0C,
621 vdwparam+vdwioffset0+vdwjidx0D,
624 /* EWALD ELECTROSTATICS */
626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
627 ewrt = _mm_mul_ps(r00,ewtabscale);
628 ewitab = _mm_cvttps_epi32(ewrt);
629 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
630 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
631 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
633 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
634 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
636 /* LENNARD-JONES DISPERSION/REPULSION */
638 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
639 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
641 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
643 fscal = _mm_add_ps(felec,fvdw);
645 fscal = _mm_and_ps(fscal,cutoff_mask);
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_ps(fscal,dx00);
649 ty = _mm_mul_ps(fscal,dy00);
650 tz = _mm_mul_ps(fscal,dz00);
652 /* Update vectorial force */
653 fix0 = _mm_add_ps(fix0,tx);
654 fiy0 = _mm_add_ps(fiy0,ty);
655 fiz0 = _mm_add_ps(fiz0,tz);
657 fjptrA = f+j_coord_offsetA;
658 fjptrB = f+j_coord_offsetB;
659 fjptrC = f+j_coord_offsetC;
660 fjptrD = f+j_coord_offsetD;
661 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
665 /* Inner loop uses 46 flops */
671 /* Get j neighbor index, and coordinate index */
672 jnrlistA = jjnr[jidx];
673 jnrlistB = jjnr[jidx+1];
674 jnrlistC = jjnr[jidx+2];
675 jnrlistD = jjnr[jidx+3];
676 /* Sign of each element will be negative for non-real atoms.
677 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
678 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
680 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
681 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
682 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
683 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
684 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
685 j_coord_offsetA = DIM*jnrA;
686 j_coord_offsetB = DIM*jnrB;
687 j_coord_offsetC = DIM*jnrC;
688 j_coord_offsetD = DIM*jnrD;
690 /* load j atom coordinates */
691 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
692 x+j_coord_offsetC,x+j_coord_offsetD,
695 /* Calculate displacement vector */
696 dx00 = _mm_sub_ps(ix0,jx0);
697 dy00 = _mm_sub_ps(iy0,jy0);
698 dz00 = _mm_sub_ps(iz0,jz0);
700 /* Calculate squared distance and things based on it */
701 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
703 rinv00 = gmx_mm_invsqrt_ps(rsq00);
705 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
707 /* Load parameters for j particles */
708 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
709 charge+jnrC+0,charge+jnrD+0);
710 vdwjidx0A = 2*vdwtype[jnrA+0];
711 vdwjidx0B = 2*vdwtype[jnrB+0];
712 vdwjidx0C = 2*vdwtype[jnrC+0];
713 vdwjidx0D = 2*vdwtype[jnrD+0];
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 if (gmx_mm_any_lt(rsq00,rcutoff2))
722 r00 = _mm_mul_ps(rsq00,rinv00);
723 r00 = _mm_andnot_ps(dummy_mask,r00);
725 /* Compute parameters for interactions between i and j atoms */
726 qq00 = _mm_mul_ps(iq0,jq0);
727 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
728 vdwparam+vdwioffset0+vdwjidx0B,
729 vdwparam+vdwioffset0+vdwjidx0C,
730 vdwparam+vdwioffset0+vdwjidx0D,
733 /* EWALD ELECTROSTATICS */
735 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
736 ewrt = _mm_mul_ps(r00,ewtabscale);
737 ewitab = _mm_cvttps_epi32(ewrt);
738 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
739 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
740 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
742 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
743 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
745 /* LENNARD-JONES DISPERSION/REPULSION */
747 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
748 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
750 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
752 fscal = _mm_add_ps(felec,fvdw);
754 fscal = _mm_and_ps(fscal,cutoff_mask);
756 fscal = _mm_andnot_ps(dummy_mask,fscal);
758 /* Calculate temporary vectorial force */
759 tx = _mm_mul_ps(fscal,dx00);
760 ty = _mm_mul_ps(fscal,dy00);
761 tz = _mm_mul_ps(fscal,dz00);
763 /* Update vectorial force */
764 fix0 = _mm_add_ps(fix0,tx);
765 fiy0 = _mm_add_ps(fiy0,ty);
766 fiz0 = _mm_add_ps(fiz0,tz);
768 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
769 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
770 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
771 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
772 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
776 /* Inner loop uses 47 flops */
779 /* End of innermost loop */
781 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
782 f+i_coord_offset,fshift+i_shift_offset);
784 /* Increment number of inner iterations */
785 inneriter += j_index_end - j_index_start;
787 /* Outer loop uses 7 flops */
790 /* Increment number of outer iterations */
793 /* Update outer/inner flops */
795 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*47);