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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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 /* Avoid stupid compiler warnings */
128 jnrA = jnrB = jnrC = jnrD = 0;
137 for(iidx=0;iidx<4*DIM;iidx++)
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
163 /* Load parameters for i particles */
164 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
165 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
167 /* Reset potential sums */
168 velecsum = _mm_setzero_ps();
169 vvdwsum = _mm_setzero_ps();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
175 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
182 j_coord_offsetC = DIM*jnrC;
183 j_coord_offsetD = DIM*jnrD;
185 /* load j atom coordinates */
186 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
187 x+j_coord_offsetC,x+j_coord_offsetD,
190 /* Calculate displacement vector */
191 dx00 = _mm_sub_ps(ix0,jx0);
192 dy00 = _mm_sub_ps(iy0,jy0);
193 dz00 = _mm_sub_ps(iz0,jz0);
195 /* Calculate squared distance and things based on it */
196 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
198 rinv00 = gmx_mm_invsqrt_ps(rsq00);
200 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
202 /* Load parameters for j particles */
203 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
204 charge+jnrC+0,charge+jnrD+0);
205 vdwjidx0A = 2*vdwtype[jnrA+0];
206 vdwjidx0B = 2*vdwtype[jnrB+0];
207 vdwjidx0C = 2*vdwtype[jnrC+0];
208 vdwjidx0D = 2*vdwtype[jnrD+0];
210 /**************************
211 * CALCULATE INTERACTIONS *
212 **************************/
214 r00 = _mm_mul_ps(rsq00,rinv00);
216 /* Compute parameters for interactions between i and j atoms */
217 qq00 = _mm_mul_ps(iq0,jq0);
218 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
219 vdwparam+vdwioffset0+vdwjidx0B,
220 vdwparam+vdwioffset0+vdwjidx0C,
221 vdwparam+vdwioffset0+vdwjidx0D,
224 /* EWALD ELECTROSTATICS */
226 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
227 ewrt = _mm_mul_ps(r00,ewtabscale);
228 ewitab = _mm_cvttps_epi32(ewrt);
229 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
230 ewitab = _mm_slli_epi32(ewitab,2);
231 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
232 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
233 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
234 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
235 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
236 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
237 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
238 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
239 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
245 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
246 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
247 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _mm_add_ps(velecsum,velec);
251 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
253 fscal = _mm_add_ps(felec,fvdw);
255 /* Calculate temporary vectorial force */
256 tx = _mm_mul_ps(fscal,dx00);
257 ty = _mm_mul_ps(fscal,dy00);
258 tz = _mm_mul_ps(fscal,dz00);
260 /* Update vectorial force */
261 fix0 = _mm_add_ps(fix0,tx);
262 fiy0 = _mm_add_ps(fiy0,ty);
263 fiz0 = _mm_add_ps(fiz0,tz);
265 fjptrA = f+j_coord_offsetA;
266 fjptrB = f+j_coord_offsetB;
267 fjptrC = f+j_coord_offsetC;
268 fjptrD = f+j_coord_offsetD;
269 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
271 /* Inner loop uses 53 flops */
277 /* Get j neighbor index, and coordinate index */
278 jnrlistA = jjnr[jidx];
279 jnrlistB = jjnr[jidx+1];
280 jnrlistC = jjnr[jidx+2];
281 jnrlistD = jjnr[jidx+3];
282 /* Sign of each element will be negative for non-real atoms.
283 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
284 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
286 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
287 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
288 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
289 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
290 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
291 j_coord_offsetA = DIM*jnrA;
292 j_coord_offsetB = DIM*jnrB;
293 j_coord_offsetC = DIM*jnrC;
294 j_coord_offsetD = DIM*jnrD;
296 /* load j atom coordinates */
297 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
298 x+j_coord_offsetC,x+j_coord_offsetD,
301 /* Calculate displacement vector */
302 dx00 = _mm_sub_ps(ix0,jx0);
303 dy00 = _mm_sub_ps(iy0,jy0);
304 dz00 = _mm_sub_ps(iz0,jz0);
306 /* Calculate squared distance and things based on it */
307 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
309 rinv00 = gmx_mm_invsqrt_ps(rsq00);
311 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
313 /* Load parameters for j particles */
314 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
315 charge+jnrC+0,charge+jnrD+0);
316 vdwjidx0A = 2*vdwtype[jnrA+0];
317 vdwjidx0B = 2*vdwtype[jnrB+0];
318 vdwjidx0C = 2*vdwtype[jnrC+0];
319 vdwjidx0D = 2*vdwtype[jnrD+0];
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 r00 = _mm_mul_ps(rsq00,rinv00);
326 r00 = _mm_andnot_ps(dummy_mask,r00);
328 /* Compute parameters for interactions between i and j atoms */
329 qq00 = _mm_mul_ps(iq0,jq0);
330 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
331 vdwparam+vdwioffset0+vdwjidx0B,
332 vdwparam+vdwioffset0+vdwjidx0C,
333 vdwparam+vdwioffset0+vdwjidx0D,
336 /* EWALD ELECTROSTATICS */
338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
339 ewrt = _mm_mul_ps(r00,ewtabscale);
340 ewitab = _mm_cvttps_epi32(ewrt);
341 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
342 ewitab = _mm_slli_epi32(ewitab,2);
343 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
344 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
345 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
346 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
347 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
348 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
349 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
350 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
351 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
353 /* LENNARD-JONES DISPERSION/REPULSION */
355 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
356 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
357 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
358 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
359 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_andnot_ps(dummy_mask,velec);
363 velecsum = _mm_add_ps(velecsum,velec);
364 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
365 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
367 fscal = _mm_add_ps(felec,fvdw);
369 fscal = _mm_andnot_ps(dummy_mask,fscal);
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_ps(fscal,dx00);
373 ty = _mm_mul_ps(fscal,dy00);
374 tz = _mm_mul_ps(fscal,dz00);
376 /* Update vectorial force */
377 fix0 = _mm_add_ps(fix0,tx);
378 fiy0 = _mm_add_ps(fiy0,ty);
379 fiz0 = _mm_add_ps(fiz0,tz);
381 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
382 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
383 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
384 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
385 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
387 /* Inner loop uses 54 flops */
390 /* End of innermost loop */
392 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
393 f+i_coord_offset,fshift+i_shift_offset);
396 /* Update potential energies */
397 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
398 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
400 /* Increment number of inner iterations */
401 inneriter += j_index_end - j_index_start;
403 /* Outer loop uses 9 flops */
406 /* Increment number of outer iterations */
409 /* Update outer/inner flops */
411 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
414 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
415 * Electrostatics interaction: Ewald
416 * VdW interaction: LennardJones
417 * Geometry: Particle-Particle
418 * Calculate force/pot: Force
421 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_single
422 (t_nblist * gmx_restrict nlist,
423 rvec * gmx_restrict xx,
424 rvec * gmx_restrict ff,
425 t_forcerec * gmx_restrict fr,
426 t_mdatoms * gmx_restrict mdatoms,
427 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
428 t_nrnb * gmx_restrict nrnb)
430 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
431 * just 0 for non-waters.
432 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
433 * jnr indices corresponding to data put in the four positions in the SIMD register.
435 int i_shift_offset,i_coord_offset,outeriter,inneriter;
436 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
437 int jnrA,jnrB,jnrC,jnrD;
438 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
439 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
440 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
442 real *shiftvec,*fshift,*x,*f;
443 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
445 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
447 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
448 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
449 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
450 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
451 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
454 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
457 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
458 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
460 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
462 __m128 dummy_mask,cutoff_mask;
463 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
464 __m128 one = _mm_set1_ps(1.0);
465 __m128 two = _mm_set1_ps(2.0);
471 jindex = nlist->jindex;
473 shiftidx = nlist->shift;
475 shiftvec = fr->shift_vec[0];
476 fshift = fr->fshift[0];
477 facel = _mm_set1_ps(fr->epsfac);
478 charge = mdatoms->chargeA;
479 nvdwtype = fr->ntype;
481 vdwtype = mdatoms->typeA;
483 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
484 ewtab = fr->ic->tabq_coul_F;
485 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
486 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
488 /* Avoid stupid compiler warnings */
489 jnrA = jnrB = jnrC = jnrD = 0;
498 for(iidx=0;iidx<4*DIM;iidx++)
503 /* Start outer loop over neighborlists */
504 for(iidx=0; iidx<nri; iidx++)
506 /* Load shift vector for this list */
507 i_shift_offset = DIM*shiftidx[iidx];
509 /* Load limits for loop over neighbors */
510 j_index_start = jindex[iidx];
511 j_index_end = jindex[iidx+1];
513 /* Get outer coordinate index */
515 i_coord_offset = DIM*inr;
517 /* Load i particle coords and add shift vector */
518 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
520 fix0 = _mm_setzero_ps();
521 fiy0 = _mm_setzero_ps();
522 fiz0 = _mm_setzero_ps();
524 /* Load parameters for i particles */
525 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
526 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
528 /* Start inner kernel loop */
529 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
532 /* Get j neighbor index, and coordinate index */
537 j_coord_offsetA = DIM*jnrA;
538 j_coord_offsetB = DIM*jnrB;
539 j_coord_offsetC = DIM*jnrC;
540 j_coord_offsetD = DIM*jnrD;
542 /* load j atom coordinates */
543 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
544 x+j_coord_offsetC,x+j_coord_offsetD,
547 /* Calculate displacement vector */
548 dx00 = _mm_sub_ps(ix0,jx0);
549 dy00 = _mm_sub_ps(iy0,jy0);
550 dz00 = _mm_sub_ps(iz0,jz0);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
555 rinv00 = gmx_mm_invsqrt_ps(rsq00);
557 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
559 /* Load parameters for j particles */
560 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
561 charge+jnrC+0,charge+jnrD+0);
562 vdwjidx0A = 2*vdwtype[jnrA+0];
563 vdwjidx0B = 2*vdwtype[jnrB+0];
564 vdwjidx0C = 2*vdwtype[jnrC+0];
565 vdwjidx0D = 2*vdwtype[jnrD+0];
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 r00 = _mm_mul_ps(rsq00,rinv00);
573 /* Compute parameters for interactions between i and j atoms */
574 qq00 = _mm_mul_ps(iq0,jq0);
575 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
576 vdwparam+vdwioffset0+vdwjidx0B,
577 vdwparam+vdwioffset0+vdwjidx0C,
578 vdwparam+vdwioffset0+vdwjidx0D,
581 /* EWALD ELECTROSTATICS */
583 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
584 ewrt = _mm_mul_ps(r00,ewtabscale);
585 ewitab = _mm_cvttps_epi32(ewrt);
586 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
587 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
588 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
590 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
591 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
593 /* LENNARD-JONES DISPERSION/REPULSION */
595 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
596 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
598 fscal = _mm_add_ps(felec,fvdw);
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_ps(fscal,dx00);
602 ty = _mm_mul_ps(fscal,dy00);
603 tz = _mm_mul_ps(fscal,dz00);
605 /* Update vectorial force */
606 fix0 = _mm_add_ps(fix0,tx);
607 fiy0 = _mm_add_ps(fiy0,ty);
608 fiz0 = _mm_add_ps(fiz0,tz);
610 fjptrA = f+j_coord_offsetA;
611 fjptrB = f+j_coord_offsetB;
612 fjptrC = f+j_coord_offsetC;
613 fjptrD = f+j_coord_offsetD;
614 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
616 /* Inner loop uses 43 flops */
622 /* Get j neighbor index, and coordinate index */
623 jnrlistA = jjnr[jidx];
624 jnrlistB = jjnr[jidx+1];
625 jnrlistC = jjnr[jidx+2];
626 jnrlistD = jjnr[jidx+3];
627 /* Sign of each element will be negative for non-real atoms.
628 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
629 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
631 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
632 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
633 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
634 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
635 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
636 j_coord_offsetA = DIM*jnrA;
637 j_coord_offsetB = DIM*jnrB;
638 j_coord_offsetC = DIM*jnrC;
639 j_coord_offsetD = DIM*jnrD;
641 /* load j atom coordinates */
642 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
643 x+j_coord_offsetC,x+j_coord_offsetD,
646 /* Calculate displacement vector */
647 dx00 = _mm_sub_ps(ix0,jx0);
648 dy00 = _mm_sub_ps(iy0,jy0);
649 dz00 = _mm_sub_ps(iz0,jz0);
651 /* Calculate squared distance and things based on it */
652 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
654 rinv00 = gmx_mm_invsqrt_ps(rsq00);
656 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
658 /* Load parameters for j particles */
659 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
660 charge+jnrC+0,charge+jnrD+0);
661 vdwjidx0A = 2*vdwtype[jnrA+0];
662 vdwjidx0B = 2*vdwtype[jnrB+0];
663 vdwjidx0C = 2*vdwtype[jnrC+0];
664 vdwjidx0D = 2*vdwtype[jnrD+0];
666 /**************************
667 * CALCULATE INTERACTIONS *
668 **************************/
670 r00 = _mm_mul_ps(rsq00,rinv00);
671 r00 = _mm_andnot_ps(dummy_mask,r00);
673 /* Compute parameters for interactions between i and j atoms */
674 qq00 = _mm_mul_ps(iq0,jq0);
675 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
676 vdwparam+vdwioffset0+vdwjidx0B,
677 vdwparam+vdwioffset0+vdwjidx0C,
678 vdwparam+vdwioffset0+vdwjidx0D,
681 /* EWALD ELECTROSTATICS */
683 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
684 ewrt = _mm_mul_ps(r00,ewtabscale);
685 ewitab = _mm_cvttps_epi32(ewrt);
686 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
687 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
688 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
690 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
691 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
693 /* LENNARD-JONES DISPERSION/REPULSION */
695 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
696 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
698 fscal = _mm_add_ps(felec,fvdw);
700 fscal = _mm_andnot_ps(dummy_mask,fscal);
702 /* Calculate temporary vectorial force */
703 tx = _mm_mul_ps(fscal,dx00);
704 ty = _mm_mul_ps(fscal,dy00);
705 tz = _mm_mul_ps(fscal,dz00);
707 /* Update vectorial force */
708 fix0 = _mm_add_ps(fix0,tx);
709 fiy0 = _mm_add_ps(fiy0,ty);
710 fiz0 = _mm_add_ps(fiz0,tz);
712 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
713 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
714 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
715 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
716 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
718 /* Inner loop uses 44 flops */
721 /* End of innermost loop */
723 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
724 f+i_coord_offset,fshift+i_shift_offset);
726 /* Increment number of inner iterations */
727 inneriter += j_index_end - j_index_start;
729 /* Outer loop uses 7 flops */
732 /* Increment number of outer iterations */
735 /* Update outer/inner flops */
737 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*44);