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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse2_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_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;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
97 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
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 facel = _mm_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
121 ewtab = fr->ic->tabq_coul_FDV0;
122 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
123 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = 0;
135 for(iidx=0;iidx<4*DIM;iidx++)
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
157 fix0 = _mm_setzero_ps();
158 fiy0 = _mm_setzero_ps();
159 fiz0 = _mm_setzero_ps();
161 /* Load parameters for i particles */
162 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
163 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
165 /* Reset potential sums */
166 velecsum = _mm_setzero_ps();
167 vvdwsum = _mm_setzero_ps();
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
173 /* Get j neighbor index, and coordinate index */
178 j_coord_offsetA = DIM*jnrA;
179 j_coord_offsetB = DIM*jnrB;
180 j_coord_offsetC = DIM*jnrC;
181 j_coord_offsetD = DIM*jnrD;
183 /* load j atom coordinates */
184 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
185 x+j_coord_offsetC,x+j_coord_offsetD,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_ps(ix0,jx0);
190 dy00 = _mm_sub_ps(iy0,jy0);
191 dz00 = _mm_sub_ps(iz0,jz0);
193 /* Calculate squared distance and things based on it */
194 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
196 rinv00 = gmx_mm_invsqrt_ps(rsq00);
198 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
200 /* Load parameters for j particles */
201 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
202 charge+jnrC+0,charge+jnrD+0);
203 vdwjidx0A = 2*vdwtype[jnrA+0];
204 vdwjidx0B = 2*vdwtype[jnrB+0];
205 vdwjidx0C = 2*vdwtype[jnrC+0];
206 vdwjidx0D = 2*vdwtype[jnrD+0];
208 /**************************
209 * CALCULATE INTERACTIONS *
210 **************************/
212 r00 = _mm_mul_ps(rsq00,rinv00);
214 /* Compute parameters for interactions between i and j atoms */
215 qq00 = _mm_mul_ps(iq0,jq0);
216 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
217 vdwparam+vdwioffset0+vdwjidx0B,
218 vdwparam+vdwioffset0+vdwjidx0C,
219 vdwparam+vdwioffset0+vdwjidx0D,
222 /* EWALD ELECTROSTATICS */
224 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
225 ewrt = _mm_mul_ps(r00,ewtabscale);
226 ewitab = _mm_cvttps_epi32(ewrt);
227 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
228 ewitab = _mm_slli_epi32(ewitab,2);
229 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
230 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
231 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
232 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
233 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
234 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
235 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
236 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
237 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
239 /* LENNARD-JONES DISPERSION/REPULSION */
241 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
242 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
243 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
244 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
245 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_ps(velecsum,velec);
249 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
251 fscal = _mm_add_ps(felec,fvdw);
253 /* Calculate temporary vectorial force */
254 tx = _mm_mul_ps(fscal,dx00);
255 ty = _mm_mul_ps(fscal,dy00);
256 tz = _mm_mul_ps(fscal,dz00);
258 /* Update vectorial force */
259 fix0 = _mm_add_ps(fix0,tx);
260 fiy0 = _mm_add_ps(fiy0,ty);
261 fiz0 = _mm_add_ps(fiz0,tz);
263 fjptrA = f+j_coord_offsetA;
264 fjptrB = f+j_coord_offsetB;
265 fjptrC = f+j_coord_offsetC;
266 fjptrD = f+j_coord_offsetD;
267 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
269 /* Inner loop uses 53 flops */
275 /* Get j neighbor index, and coordinate index */
276 jnrlistA = jjnr[jidx];
277 jnrlistB = jjnr[jidx+1];
278 jnrlistC = jjnr[jidx+2];
279 jnrlistD = jjnr[jidx+3];
280 /* Sign of each element will be negative for non-real atoms.
281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
284 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
289 j_coord_offsetA = DIM*jnrA;
290 j_coord_offsetB = DIM*jnrB;
291 j_coord_offsetC = DIM*jnrC;
292 j_coord_offsetD = DIM*jnrD;
294 /* load j atom coordinates */
295 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
296 x+j_coord_offsetC,x+j_coord_offsetD,
299 /* Calculate displacement vector */
300 dx00 = _mm_sub_ps(ix0,jx0);
301 dy00 = _mm_sub_ps(iy0,jy0);
302 dz00 = _mm_sub_ps(iz0,jz0);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
307 rinv00 = gmx_mm_invsqrt_ps(rsq00);
309 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
311 /* Load parameters for j particles */
312 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
313 charge+jnrC+0,charge+jnrD+0);
314 vdwjidx0A = 2*vdwtype[jnrA+0];
315 vdwjidx0B = 2*vdwtype[jnrB+0];
316 vdwjidx0C = 2*vdwtype[jnrC+0];
317 vdwjidx0D = 2*vdwtype[jnrD+0];
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r00 = _mm_mul_ps(rsq00,rinv00);
324 r00 = _mm_andnot_ps(dummy_mask,r00);
326 /* Compute parameters for interactions between i and j atoms */
327 qq00 = _mm_mul_ps(iq0,jq0);
328 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
329 vdwparam+vdwioffset0+vdwjidx0B,
330 vdwparam+vdwioffset0+vdwjidx0C,
331 vdwparam+vdwioffset0+vdwjidx0D,
334 /* EWALD ELECTROSTATICS */
336 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
337 ewrt = _mm_mul_ps(r00,ewtabscale);
338 ewitab = _mm_cvttps_epi32(ewrt);
339 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
340 ewitab = _mm_slli_epi32(ewitab,2);
341 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
342 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
343 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
344 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
345 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
346 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
347 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
348 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
349 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
351 /* LENNARD-JONES DISPERSION/REPULSION */
353 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
354 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
355 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
356 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
357 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_andnot_ps(dummy_mask,velec);
361 velecsum = _mm_add_ps(velecsum,velec);
362 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
363 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
365 fscal = _mm_add_ps(felec,fvdw);
367 fscal = _mm_andnot_ps(dummy_mask,fscal);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_ps(fscal,dx00);
371 ty = _mm_mul_ps(fscal,dy00);
372 tz = _mm_mul_ps(fscal,dz00);
374 /* Update vectorial force */
375 fix0 = _mm_add_ps(fix0,tx);
376 fiy0 = _mm_add_ps(fiy0,ty);
377 fiz0 = _mm_add_ps(fiz0,tz);
379 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
380 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
381 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
382 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
383 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
385 /* Inner loop uses 54 flops */
388 /* End of innermost loop */
390 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
391 f+i_coord_offset,fshift+i_shift_offset);
394 /* Update potential energies */
395 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
396 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
398 /* Increment number of inner iterations */
399 inneriter += j_index_end - j_index_start;
401 /* Outer loop uses 9 flops */
404 /* Increment number of outer iterations */
407 /* Update outer/inner flops */
409 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
412 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_single
413 * Electrostatics interaction: Ewald
414 * VdW interaction: LennardJones
415 * Geometry: Particle-Particle
416 * Calculate force/pot: Force
419 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_single
420 (t_nblist * gmx_restrict nlist,
421 rvec * gmx_restrict xx,
422 rvec * gmx_restrict ff,
423 t_forcerec * gmx_restrict fr,
424 t_mdatoms * gmx_restrict mdatoms,
425 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
426 t_nrnb * gmx_restrict nrnb)
428 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
429 * just 0 for non-waters.
430 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
431 * jnr indices corresponding to data put in the four positions in the SIMD register.
433 int i_shift_offset,i_coord_offset,outeriter,inneriter;
434 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
435 int jnrA,jnrB,jnrC,jnrD;
436 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
437 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
438 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
440 real *shiftvec,*fshift,*x,*f;
441 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
443 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
445 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
446 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
447 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
448 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
449 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
452 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
455 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
456 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
458 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
460 __m128 dummy_mask,cutoff_mask;
461 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
462 __m128 one = _mm_set1_ps(1.0);
463 __m128 two = _mm_set1_ps(2.0);
469 jindex = nlist->jindex;
471 shiftidx = nlist->shift;
473 shiftvec = fr->shift_vec[0];
474 fshift = fr->fshift[0];
475 facel = _mm_set1_ps(fr->epsfac);
476 charge = mdatoms->chargeA;
477 nvdwtype = fr->ntype;
479 vdwtype = mdatoms->typeA;
481 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
482 ewtab = fr->ic->tabq_coul_F;
483 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
484 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
486 /* Avoid stupid compiler warnings */
487 jnrA = jnrB = jnrC = jnrD = 0;
496 for(iidx=0;iidx<4*DIM;iidx++)
501 /* Start outer loop over neighborlists */
502 for(iidx=0; iidx<nri; iidx++)
504 /* Load shift vector for this list */
505 i_shift_offset = DIM*shiftidx[iidx];
507 /* Load limits for loop over neighbors */
508 j_index_start = jindex[iidx];
509 j_index_end = jindex[iidx+1];
511 /* Get outer coordinate index */
513 i_coord_offset = DIM*inr;
515 /* Load i particle coords and add shift vector */
516 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
518 fix0 = _mm_setzero_ps();
519 fiy0 = _mm_setzero_ps();
520 fiz0 = _mm_setzero_ps();
522 /* Load parameters for i particles */
523 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
524 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
526 /* Start inner kernel loop */
527 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
530 /* Get j neighbor index, and coordinate index */
535 j_coord_offsetA = DIM*jnrA;
536 j_coord_offsetB = DIM*jnrB;
537 j_coord_offsetC = DIM*jnrC;
538 j_coord_offsetD = DIM*jnrD;
540 /* load j atom coordinates */
541 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
542 x+j_coord_offsetC,x+j_coord_offsetD,
545 /* Calculate displacement vector */
546 dx00 = _mm_sub_ps(ix0,jx0);
547 dy00 = _mm_sub_ps(iy0,jy0);
548 dz00 = _mm_sub_ps(iz0,jz0);
550 /* Calculate squared distance and things based on it */
551 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
553 rinv00 = gmx_mm_invsqrt_ps(rsq00);
555 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
557 /* Load parameters for j particles */
558 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
559 charge+jnrC+0,charge+jnrD+0);
560 vdwjidx0A = 2*vdwtype[jnrA+0];
561 vdwjidx0B = 2*vdwtype[jnrB+0];
562 vdwjidx0C = 2*vdwtype[jnrC+0];
563 vdwjidx0D = 2*vdwtype[jnrD+0];
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r00 = _mm_mul_ps(rsq00,rinv00);
571 /* Compute parameters for interactions between i and j atoms */
572 qq00 = _mm_mul_ps(iq0,jq0);
573 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
574 vdwparam+vdwioffset0+vdwjidx0B,
575 vdwparam+vdwioffset0+vdwjidx0C,
576 vdwparam+vdwioffset0+vdwjidx0D,
579 /* EWALD ELECTROSTATICS */
581 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
582 ewrt = _mm_mul_ps(r00,ewtabscale);
583 ewitab = _mm_cvttps_epi32(ewrt);
584 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
585 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
586 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
588 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
589 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
591 /* LENNARD-JONES DISPERSION/REPULSION */
593 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
594 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
596 fscal = _mm_add_ps(felec,fvdw);
598 /* Calculate temporary vectorial force */
599 tx = _mm_mul_ps(fscal,dx00);
600 ty = _mm_mul_ps(fscal,dy00);
601 tz = _mm_mul_ps(fscal,dz00);
603 /* Update vectorial force */
604 fix0 = _mm_add_ps(fix0,tx);
605 fiy0 = _mm_add_ps(fiy0,ty);
606 fiz0 = _mm_add_ps(fiz0,tz);
608 fjptrA = f+j_coord_offsetA;
609 fjptrB = f+j_coord_offsetB;
610 fjptrC = f+j_coord_offsetC;
611 fjptrD = f+j_coord_offsetD;
612 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
614 /* Inner loop uses 43 flops */
620 /* Get j neighbor index, and coordinate index */
621 jnrlistA = jjnr[jidx];
622 jnrlistB = jjnr[jidx+1];
623 jnrlistC = jjnr[jidx+2];
624 jnrlistD = jjnr[jidx+3];
625 /* Sign of each element will be negative for non-real atoms.
626 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
627 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
629 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
630 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
631 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
632 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
633 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
634 j_coord_offsetA = DIM*jnrA;
635 j_coord_offsetB = DIM*jnrB;
636 j_coord_offsetC = DIM*jnrC;
637 j_coord_offsetD = DIM*jnrD;
639 /* load j atom coordinates */
640 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
641 x+j_coord_offsetC,x+j_coord_offsetD,
644 /* Calculate displacement vector */
645 dx00 = _mm_sub_ps(ix0,jx0);
646 dy00 = _mm_sub_ps(iy0,jy0);
647 dz00 = _mm_sub_ps(iz0,jz0);
649 /* Calculate squared distance and things based on it */
650 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
652 rinv00 = gmx_mm_invsqrt_ps(rsq00);
654 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
656 /* Load parameters for j particles */
657 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
658 charge+jnrC+0,charge+jnrD+0);
659 vdwjidx0A = 2*vdwtype[jnrA+0];
660 vdwjidx0B = 2*vdwtype[jnrB+0];
661 vdwjidx0C = 2*vdwtype[jnrC+0];
662 vdwjidx0D = 2*vdwtype[jnrD+0];
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 r00 = _mm_mul_ps(rsq00,rinv00);
669 r00 = _mm_andnot_ps(dummy_mask,r00);
671 /* Compute parameters for interactions between i and j atoms */
672 qq00 = _mm_mul_ps(iq0,jq0);
673 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
674 vdwparam+vdwioffset0+vdwjidx0B,
675 vdwparam+vdwioffset0+vdwjidx0C,
676 vdwparam+vdwioffset0+vdwjidx0D,
679 /* EWALD ELECTROSTATICS */
681 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
682 ewrt = _mm_mul_ps(r00,ewtabscale);
683 ewitab = _mm_cvttps_epi32(ewrt);
684 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
685 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
686 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
688 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
689 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
691 /* LENNARD-JONES DISPERSION/REPULSION */
693 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
694 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
696 fscal = _mm_add_ps(felec,fvdw);
698 fscal = _mm_andnot_ps(dummy_mask,fscal);
700 /* Calculate temporary vectorial force */
701 tx = _mm_mul_ps(fscal,dx00);
702 ty = _mm_mul_ps(fscal,dy00);
703 tz = _mm_mul_ps(fscal,dz00);
705 /* Update vectorial force */
706 fix0 = _mm_add_ps(fix0,tx);
707 fiy0 = _mm_add_ps(fiy0,ty);
708 fiz0 = _mm_add_ps(fiz0,tz);
710 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
711 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
712 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
713 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
714 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
716 /* Inner loop uses 44 flops */
719 /* End of innermost loop */
721 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
722 f+i_coord_offset,fshift+i_shift_offset);
724 /* Increment number of inner iterations */
725 inneriter += j_index_end - j_index_start;
727 /* Outer loop uses 7 flops */
730 /* Increment number of outer iterations */
733 /* Update outer/inner flops */
735 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);