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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse2_single
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
85 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
94 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
96 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
98 __m128 one_half = _mm_set1_ps(0.5);
99 __m128 minus_one = _mm_set1_ps(-1.0);
101 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 __m128 dummy_mask,cutoff_mask;
104 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
105 __m128 one = _mm_set1_ps(1.0);
106 __m128 two = _mm_set1_ps(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_ps(fr->ic->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
123 vdwgridparam = fr->ljpme_c6grid;
124 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
125 ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
126 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
128 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = 0;
143 for(iidx=0;iidx<4*DIM;iidx++)
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
165 fix0 = _mm_setzero_ps();
166 fiy0 = _mm_setzero_ps();
167 fiz0 = _mm_setzero_ps();
169 /* Load parameters for i particles */
170 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
171 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
173 /* Reset potential sums */
174 velecsum = _mm_setzero_ps();
175 vvdwsum = _mm_setzero_ps();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
181 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
191 /* load j atom coordinates */
192 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
193 x+j_coord_offsetC,x+j_coord_offsetD,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_ps(ix0,jx0);
198 dy00 = _mm_sub_ps(iy0,jy0);
199 dz00 = _mm_sub_ps(iz0,jz0);
201 /* Calculate squared distance and things based on it */
202 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
204 rinv00 = sse2_invsqrt_f(rsq00);
206 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
208 /* Load parameters for j particles */
209 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
210 charge+jnrC+0,charge+jnrD+0);
211 vdwjidx0A = 2*vdwtype[jnrA+0];
212 vdwjidx0B = 2*vdwtype[jnrB+0];
213 vdwjidx0C = 2*vdwtype[jnrC+0];
214 vdwjidx0D = 2*vdwtype[jnrD+0];
216 /**************************
217 * CALCULATE INTERACTIONS *
218 **************************/
220 r00 = _mm_mul_ps(rsq00,rinv00);
222 /* Compute parameters for interactions between i and j atoms */
223 qq00 = _mm_mul_ps(iq0,jq0);
224 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
225 vdwparam+vdwioffset0+vdwjidx0B,
226 vdwparam+vdwioffset0+vdwjidx0C,
227 vdwparam+vdwioffset0+vdwjidx0D,
229 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
230 vdwgridparam+vdwioffset0+vdwjidx0B,
231 vdwgridparam+vdwioffset0+vdwjidx0C,
232 vdwgridparam+vdwioffset0+vdwjidx0D);
234 /* EWALD ELECTROSTATICS */
236 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
237 ewrt = _mm_mul_ps(r00,ewtabscale);
238 ewitab = _mm_cvttps_epi32(ewrt);
239 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
240 ewitab = _mm_slli_epi32(ewitab,2);
241 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
242 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
243 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
244 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
245 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
246 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
247 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
248 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
249 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
251 /* Analytical LJ-PME */
252 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
253 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
254 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
255 exponent = sse2_exp_f(ewcljrsq);
256 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
257 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
258 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
259 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
260 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
261 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
262 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
263 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);
265 /* Update potential sum for this i atom from the interaction with this j atom. */
266 velecsum = _mm_add_ps(velecsum,velec);
267 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
269 fscal = _mm_add_ps(felec,fvdw);
271 /* Calculate temporary vectorial force */
272 tx = _mm_mul_ps(fscal,dx00);
273 ty = _mm_mul_ps(fscal,dy00);
274 tz = _mm_mul_ps(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm_add_ps(fix0,tx);
278 fiy0 = _mm_add_ps(fiy0,ty);
279 fiz0 = _mm_add_ps(fiz0,tz);
281 fjptrA = f+j_coord_offsetA;
282 fjptrB = f+j_coord_offsetB;
283 fjptrC = f+j_coord_offsetC;
284 fjptrD = f+j_coord_offsetD;
285 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
287 /* Inner loop uses 69 flops */
293 /* Get j neighbor index, and coordinate index */
294 jnrlistA = jjnr[jidx];
295 jnrlistB = jjnr[jidx+1];
296 jnrlistC = jjnr[jidx+2];
297 jnrlistD = jjnr[jidx+3];
298 /* Sign of each element will be negative for non-real atoms.
299 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
300 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
302 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
303 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
304 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
305 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
306 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
307 j_coord_offsetA = DIM*jnrA;
308 j_coord_offsetB = DIM*jnrB;
309 j_coord_offsetC = DIM*jnrC;
310 j_coord_offsetD = DIM*jnrD;
312 /* load j atom coordinates */
313 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
314 x+j_coord_offsetC,x+j_coord_offsetD,
317 /* Calculate displacement vector */
318 dx00 = _mm_sub_ps(ix0,jx0);
319 dy00 = _mm_sub_ps(iy0,jy0);
320 dz00 = _mm_sub_ps(iz0,jz0);
322 /* Calculate squared distance and things based on it */
323 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
325 rinv00 = sse2_invsqrt_f(rsq00);
327 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
329 /* Load parameters for j particles */
330 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
331 charge+jnrC+0,charge+jnrD+0);
332 vdwjidx0A = 2*vdwtype[jnrA+0];
333 vdwjidx0B = 2*vdwtype[jnrB+0];
334 vdwjidx0C = 2*vdwtype[jnrC+0];
335 vdwjidx0D = 2*vdwtype[jnrD+0];
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 r00 = _mm_mul_ps(rsq00,rinv00);
342 r00 = _mm_andnot_ps(dummy_mask,r00);
344 /* Compute parameters for interactions between i and j atoms */
345 qq00 = _mm_mul_ps(iq0,jq0);
346 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
347 vdwparam+vdwioffset0+vdwjidx0B,
348 vdwparam+vdwioffset0+vdwjidx0C,
349 vdwparam+vdwioffset0+vdwjidx0D,
351 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
352 vdwgridparam+vdwioffset0+vdwjidx0B,
353 vdwgridparam+vdwioffset0+vdwjidx0C,
354 vdwgridparam+vdwioffset0+vdwjidx0D);
356 /* EWALD ELECTROSTATICS */
358 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
359 ewrt = _mm_mul_ps(r00,ewtabscale);
360 ewitab = _mm_cvttps_epi32(ewrt);
361 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
362 ewitab = _mm_slli_epi32(ewitab,2);
363 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
364 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
365 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
366 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
367 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
368 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
369 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
370 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
371 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
373 /* Analytical LJ-PME */
374 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
375 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
376 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
377 exponent = sse2_exp_f(ewcljrsq);
378 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
379 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
380 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
381 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
382 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
383 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
384 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
385 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);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm_andnot_ps(dummy_mask,velec);
389 velecsum = _mm_add_ps(velecsum,velec);
390 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
391 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
393 fscal = _mm_add_ps(felec,fvdw);
395 fscal = _mm_andnot_ps(dummy_mask,fscal);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_ps(fscal,dx00);
399 ty = _mm_mul_ps(fscal,dy00);
400 tz = _mm_mul_ps(fscal,dz00);
402 /* Update vectorial force */
403 fix0 = _mm_add_ps(fix0,tx);
404 fiy0 = _mm_add_ps(fiy0,ty);
405 fiz0 = _mm_add_ps(fiz0,tz);
407 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
408 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
409 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
410 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
411 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
413 /* Inner loop uses 70 flops */
416 /* End of innermost loop */
418 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
419 f+i_coord_offset,fshift+i_shift_offset);
422 /* Update potential energies */
423 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
424 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
426 /* Increment number of inner iterations */
427 inneriter += j_index_end - j_index_start;
429 /* Outer loop uses 9 flops */
432 /* Increment number of outer iterations */
435 /* Update outer/inner flops */
437 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
440 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_single
441 * Electrostatics interaction: Ewald
442 * VdW interaction: LJEwald
443 * Geometry: Particle-Particle
444 * Calculate force/pot: Force
447 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_single
448 (t_nblist * gmx_restrict nlist,
449 rvec * gmx_restrict xx,
450 rvec * gmx_restrict ff,
451 struct t_forcerec * gmx_restrict fr,
452 t_mdatoms * gmx_restrict mdatoms,
453 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
454 t_nrnb * gmx_restrict nrnb)
456 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
457 * just 0 for non-waters.
458 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
459 * jnr indices corresponding to data put in the four positions in the SIMD register.
461 int i_shift_offset,i_coord_offset,outeriter,inneriter;
462 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
463 int jnrA,jnrB,jnrC,jnrD;
464 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
465 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
466 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
468 real *shiftvec,*fshift,*x,*f;
469 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
471 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
473 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
474 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
475 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
476 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
477 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
480 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
483 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
484 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
486 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
488 __m128 one_half = _mm_set1_ps(0.5);
489 __m128 minus_one = _mm_set1_ps(-1.0);
491 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
493 __m128 dummy_mask,cutoff_mask;
494 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
495 __m128 one = _mm_set1_ps(1.0);
496 __m128 two = _mm_set1_ps(2.0);
502 jindex = nlist->jindex;
504 shiftidx = nlist->shift;
506 shiftvec = fr->shift_vec[0];
507 fshift = fr->fshift[0];
508 facel = _mm_set1_ps(fr->ic->epsfac);
509 charge = mdatoms->chargeA;
510 nvdwtype = fr->ntype;
512 vdwtype = mdatoms->typeA;
513 vdwgridparam = fr->ljpme_c6grid;
514 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
515 ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
516 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
518 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
519 ewtab = fr->ic->tabq_coul_F;
520 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
521 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
523 /* Avoid stupid compiler warnings */
524 jnrA = jnrB = jnrC = jnrD = 0;
533 for(iidx=0;iidx<4*DIM;iidx++)
538 /* Start outer loop over neighborlists */
539 for(iidx=0; iidx<nri; iidx++)
541 /* Load shift vector for this list */
542 i_shift_offset = DIM*shiftidx[iidx];
544 /* Load limits for loop over neighbors */
545 j_index_start = jindex[iidx];
546 j_index_end = jindex[iidx+1];
548 /* Get outer coordinate index */
550 i_coord_offset = DIM*inr;
552 /* Load i particle coords and add shift vector */
553 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
555 fix0 = _mm_setzero_ps();
556 fiy0 = _mm_setzero_ps();
557 fiz0 = _mm_setzero_ps();
559 /* Load parameters for i particles */
560 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
561 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
563 /* Start inner kernel loop */
564 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
567 /* Get j neighbor index, and coordinate index */
572 j_coord_offsetA = DIM*jnrA;
573 j_coord_offsetB = DIM*jnrB;
574 j_coord_offsetC = DIM*jnrC;
575 j_coord_offsetD = DIM*jnrD;
577 /* load j atom coordinates */
578 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
579 x+j_coord_offsetC,x+j_coord_offsetD,
582 /* Calculate displacement vector */
583 dx00 = _mm_sub_ps(ix0,jx0);
584 dy00 = _mm_sub_ps(iy0,jy0);
585 dz00 = _mm_sub_ps(iz0,jz0);
587 /* Calculate squared distance and things based on it */
588 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
590 rinv00 = sse2_invsqrt_f(rsq00);
592 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
594 /* Load parameters for j particles */
595 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
596 charge+jnrC+0,charge+jnrD+0);
597 vdwjidx0A = 2*vdwtype[jnrA+0];
598 vdwjidx0B = 2*vdwtype[jnrB+0];
599 vdwjidx0C = 2*vdwtype[jnrC+0];
600 vdwjidx0D = 2*vdwtype[jnrD+0];
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 r00 = _mm_mul_ps(rsq00,rinv00);
608 /* Compute parameters for interactions between i and j atoms */
609 qq00 = _mm_mul_ps(iq0,jq0);
610 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
611 vdwparam+vdwioffset0+vdwjidx0B,
612 vdwparam+vdwioffset0+vdwjidx0C,
613 vdwparam+vdwioffset0+vdwjidx0D,
615 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
616 vdwgridparam+vdwioffset0+vdwjidx0B,
617 vdwgridparam+vdwioffset0+vdwjidx0C,
618 vdwgridparam+vdwioffset0+vdwjidx0D);
620 /* EWALD ELECTROSTATICS */
622 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
623 ewrt = _mm_mul_ps(r00,ewtabscale);
624 ewitab = _mm_cvttps_epi32(ewrt);
625 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
626 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
627 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
629 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
630 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
632 /* Analytical LJ-PME */
633 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
634 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
635 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
636 exponent = sse2_exp_f(ewcljrsq);
637 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
638 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
639 /* f6A = 6 * C6grid * (1 - poly) */
640 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
641 /* f6B = C6grid * exponent * beta^6 */
642 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
643 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
644 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);
646 fscal = _mm_add_ps(felec,fvdw);
648 /* Calculate temporary vectorial force */
649 tx = _mm_mul_ps(fscal,dx00);
650 ty = _mm_mul_ps(fscal,dy00);
651 tz = _mm_mul_ps(fscal,dz00);
653 /* Update vectorial force */
654 fix0 = _mm_add_ps(fix0,tx);
655 fiy0 = _mm_add_ps(fiy0,ty);
656 fiz0 = _mm_add_ps(fiz0,tz);
658 fjptrA = f+j_coord_offsetA;
659 fjptrB = f+j_coord_offsetB;
660 fjptrC = f+j_coord_offsetC;
661 fjptrD = f+j_coord_offsetD;
662 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
664 /* Inner loop uses 59 flops */
670 /* Get j neighbor index, and coordinate index */
671 jnrlistA = jjnr[jidx];
672 jnrlistB = jjnr[jidx+1];
673 jnrlistC = jjnr[jidx+2];
674 jnrlistD = jjnr[jidx+3];
675 /* Sign of each element will be negative for non-real atoms.
676 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
677 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
679 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
680 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
681 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
682 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
683 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
684 j_coord_offsetA = DIM*jnrA;
685 j_coord_offsetB = DIM*jnrB;
686 j_coord_offsetC = DIM*jnrC;
687 j_coord_offsetD = DIM*jnrD;
689 /* load j atom coordinates */
690 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
691 x+j_coord_offsetC,x+j_coord_offsetD,
694 /* Calculate displacement vector */
695 dx00 = _mm_sub_ps(ix0,jx0);
696 dy00 = _mm_sub_ps(iy0,jy0);
697 dz00 = _mm_sub_ps(iz0,jz0);
699 /* Calculate squared distance and things based on it */
700 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
702 rinv00 = sse2_invsqrt_f(rsq00);
704 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
706 /* Load parameters for j particles */
707 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
708 charge+jnrC+0,charge+jnrD+0);
709 vdwjidx0A = 2*vdwtype[jnrA+0];
710 vdwjidx0B = 2*vdwtype[jnrB+0];
711 vdwjidx0C = 2*vdwtype[jnrC+0];
712 vdwjidx0D = 2*vdwtype[jnrD+0];
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 r00 = _mm_mul_ps(rsq00,rinv00);
719 r00 = _mm_andnot_ps(dummy_mask,r00);
721 /* Compute parameters for interactions between i and j atoms */
722 qq00 = _mm_mul_ps(iq0,jq0);
723 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
724 vdwparam+vdwioffset0+vdwjidx0B,
725 vdwparam+vdwioffset0+vdwjidx0C,
726 vdwparam+vdwioffset0+vdwjidx0D,
728 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
729 vdwgridparam+vdwioffset0+vdwjidx0B,
730 vdwgridparam+vdwioffset0+vdwjidx0C,
731 vdwgridparam+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_cvtepi32_ps(ewitab));
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 /* Analytical LJ-PME */
746 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
747 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
748 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
749 exponent = sse2_exp_f(ewcljrsq);
750 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
751 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
752 /* f6A = 6 * C6grid * (1 - poly) */
753 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
754 /* f6B = C6grid * exponent * beta^6 */
755 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
756 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
757 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);
759 fscal = _mm_add_ps(felec,fvdw);
761 fscal = _mm_andnot_ps(dummy_mask,fscal);
763 /* Calculate temporary vectorial force */
764 tx = _mm_mul_ps(fscal,dx00);
765 ty = _mm_mul_ps(fscal,dy00);
766 tz = _mm_mul_ps(fscal,dz00);
768 /* Update vectorial force */
769 fix0 = _mm_add_ps(fix0,tx);
770 fiy0 = _mm_add_ps(fiy0,ty);
771 fiz0 = _mm_add_ps(fiz0,tz);
773 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
774 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
775 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
776 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
777 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
779 /* Inner loop uses 60 flops */
782 /* End of innermost loop */
784 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
785 f+i_coord_offset,fshift+i_shift_offset);
787 /* Increment number of inner iterations */
788 inneriter += j_index_end - j_index_start;
790 /* Outer loop uses 7 flops */
793 /* Increment number of outer iterations */
796 /* Update outer/inner flops */
798 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);