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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_avx_128_fma_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 AVX_128, 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 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,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
100 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
102 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
104 __m128 dummy_mask,cutoff_mask;
105 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
106 __m128 one = _mm_set1_ps(1.0);
107 __m128 two = _mm_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
126 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
127 beta2 = _mm_mul_ps(beta,beta);
128 beta3 = _mm_mul_ps(beta,beta2);
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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
134 rcutoff_scalar = fr->rcoulomb;
135 rcutoff = _mm_set1_ps(rcutoff_scalar);
136 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
138 rswitch_scalar = fr->rcoulomb_switch;
139 rswitch = _mm_set1_ps(rswitch_scalar);
140 /* Setup switch parameters */
141 d_scalar = rcutoff_scalar-rswitch_scalar;
142 d = _mm_set1_ps(d_scalar);
143 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
144 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
145 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
146 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
147 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
148 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
182 fix0 = _mm_setzero_ps();
183 fiy0 = _mm_setzero_ps();
184 fiz0 = _mm_setzero_ps();
186 /* Load parameters for i particles */
187 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
188 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
192 vvdwsum = _mm_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
221 rinv00 = gmx_mm_invsqrt_ps(rsq00);
223 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 if (gmx_mm_any_lt(rsq00,rcutoff2))
240 r00 = _mm_mul_ps(rsq00,rinv00);
242 /* Compute parameters for interactions between i and j atoms */
243 qq00 = _mm_mul_ps(iq0,jq0);
244 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
245 vdwparam+vdwioffset0+vdwjidx0B,
246 vdwparam+vdwioffset0+vdwjidx0C,
247 vdwparam+vdwioffset0+vdwjidx0D,
250 /* EWALD ELECTROSTATICS */
252 /* Analytical PME correction */
253 zeta2 = _mm_mul_ps(beta2,rsq00);
254 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
255 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
256 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
257 felec = _mm_mul_ps(qq00,felec);
258 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
259 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
260 velec = _mm_mul_ps(qq00,velec);
262 /* LENNARD-JONES DISPERSION/REPULSION */
264 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
265 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
266 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
267 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
268 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
270 d = _mm_sub_ps(r00,rswitch);
271 d = _mm_max_ps(d,_mm_setzero_ps());
272 d2 = _mm_mul_ps(d,d);
273 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
275 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
277 /* Evaluate switch function */
278 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
279 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
280 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
281 velec = _mm_mul_ps(velec,sw);
282 vvdw = _mm_mul_ps(vvdw,sw);
283 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec = _mm_and_ps(velec,cutoff_mask);
287 velecsum = _mm_add_ps(velecsum,velec);
288 vvdw = _mm_and_ps(vvdw,cutoff_mask);
289 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
291 fscal = _mm_add_ps(felec,fvdw);
293 fscal = _mm_and_ps(fscal,cutoff_mask);
295 /* Update vectorial force */
296 fix0 = _mm_macc_ps(dx00,fscal,fix0);
297 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
298 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
300 fjptrA = f+j_coord_offsetA;
301 fjptrB = f+j_coord_offsetB;
302 fjptrC = f+j_coord_offsetC;
303 fjptrD = f+j_coord_offsetD;
304 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
305 _mm_mul_ps(dx00,fscal),
306 _mm_mul_ps(dy00,fscal),
307 _mm_mul_ps(dz00,fscal));
311 /* Inner loop uses 71 flops */
317 /* Get j neighbor index, and coordinate index */
318 jnrlistA = jjnr[jidx];
319 jnrlistB = jjnr[jidx+1];
320 jnrlistC = jjnr[jidx+2];
321 jnrlistD = jjnr[jidx+3];
322 /* Sign of each element will be negative for non-real atoms.
323 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
324 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
326 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
327 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
328 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
329 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
330 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
331 j_coord_offsetA = DIM*jnrA;
332 j_coord_offsetB = DIM*jnrB;
333 j_coord_offsetC = DIM*jnrC;
334 j_coord_offsetD = DIM*jnrD;
336 /* load j atom coordinates */
337 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
338 x+j_coord_offsetC,x+j_coord_offsetD,
341 /* Calculate displacement vector */
342 dx00 = _mm_sub_ps(ix0,jx0);
343 dy00 = _mm_sub_ps(iy0,jy0);
344 dz00 = _mm_sub_ps(iz0,jz0);
346 /* Calculate squared distance and things based on it */
347 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
349 rinv00 = gmx_mm_invsqrt_ps(rsq00);
351 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
353 /* Load parameters for j particles */
354 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
355 charge+jnrC+0,charge+jnrD+0);
356 vdwjidx0A = 2*vdwtype[jnrA+0];
357 vdwjidx0B = 2*vdwtype[jnrB+0];
358 vdwjidx0C = 2*vdwtype[jnrC+0];
359 vdwjidx0D = 2*vdwtype[jnrD+0];
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 if (gmx_mm_any_lt(rsq00,rcutoff2))
368 r00 = _mm_mul_ps(rsq00,rinv00);
369 r00 = _mm_andnot_ps(dummy_mask,r00);
371 /* Compute parameters for interactions between i and j atoms */
372 qq00 = _mm_mul_ps(iq0,jq0);
373 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
374 vdwparam+vdwioffset0+vdwjidx0B,
375 vdwparam+vdwioffset0+vdwjidx0C,
376 vdwparam+vdwioffset0+vdwjidx0D,
379 /* EWALD ELECTROSTATICS */
381 /* Analytical PME correction */
382 zeta2 = _mm_mul_ps(beta2,rsq00);
383 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
384 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
385 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
386 felec = _mm_mul_ps(qq00,felec);
387 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
388 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
389 velec = _mm_mul_ps(qq00,velec);
391 /* LENNARD-JONES DISPERSION/REPULSION */
393 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
394 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
395 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
396 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
397 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
399 d = _mm_sub_ps(r00,rswitch);
400 d = _mm_max_ps(d,_mm_setzero_ps());
401 d2 = _mm_mul_ps(d,d);
402 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
404 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
406 /* Evaluate switch function */
407 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
408 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
409 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
410 velec = _mm_mul_ps(velec,sw);
411 vvdw = _mm_mul_ps(vvdw,sw);
412 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm_and_ps(velec,cutoff_mask);
416 velec = _mm_andnot_ps(dummy_mask,velec);
417 velecsum = _mm_add_ps(velecsum,velec);
418 vvdw = _mm_and_ps(vvdw,cutoff_mask);
419 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
420 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
422 fscal = _mm_add_ps(felec,fvdw);
424 fscal = _mm_and_ps(fscal,cutoff_mask);
426 fscal = _mm_andnot_ps(dummy_mask,fscal);
428 /* Update vectorial force */
429 fix0 = _mm_macc_ps(dx00,fscal,fix0);
430 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
431 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
437 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
438 _mm_mul_ps(dx00,fscal),
439 _mm_mul_ps(dy00,fscal),
440 _mm_mul_ps(dz00,fscal));
444 /* Inner loop uses 72 flops */
447 /* End of innermost loop */
449 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
450 f+i_coord_offset,fshift+i_shift_offset);
453 /* Update potential energies */
454 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
455 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
457 /* Increment number of inner iterations */
458 inneriter += j_index_end - j_index_start;
460 /* Outer loop uses 9 flops */
463 /* Increment number of outer iterations */
466 /* Update outer/inner flops */
468 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*72);
471 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_single
472 * Electrostatics interaction: Ewald
473 * VdW interaction: LennardJones
474 * Geometry: Particle-Particle
475 * Calculate force/pot: Force
478 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_avx_128_fma_single
479 (t_nblist * gmx_restrict nlist,
480 rvec * gmx_restrict xx,
481 rvec * gmx_restrict ff,
482 t_forcerec * gmx_restrict fr,
483 t_mdatoms * gmx_restrict mdatoms,
484 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
485 t_nrnb * gmx_restrict nrnb)
487 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
488 * just 0 for non-waters.
489 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
490 * jnr indices corresponding to data put in the four positions in the SIMD register.
492 int i_shift_offset,i_coord_offset,outeriter,inneriter;
493 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
494 int jnrA,jnrB,jnrC,jnrD;
495 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
496 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
497 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
499 real *shiftvec,*fshift,*x,*f;
500 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
502 __m128 fscal,rcutoff,rcutoff2,jidxall;
504 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
505 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
506 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
507 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
508 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
511 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
514 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
515 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
517 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
518 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
520 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
521 real rswitch_scalar,d_scalar;
522 __m128 dummy_mask,cutoff_mask;
523 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
524 __m128 one = _mm_set1_ps(1.0);
525 __m128 two = _mm_set1_ps(2.0);
531 jindex = nlist->jindex;
533 shiftidx = nlist->shift;
535 shiftvec = fr->shift_vec[0];
536 fshift = fr->fshift[0];
537 facel = _mm_set1_ps(fr->epsfac);
538 charge = mdatoms->chargeA;
539 nvdwtype = fr->ntype;
541 vdwtype = mdatoms->typeA;
543 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
544 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
545 beta2 = _mm_mul_ps(beta,beta);
546 beta3 = _mm_mul_ps(beta,beta2);
547 ewtab = fr->ic->tabq_coul_FDV0;
548 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
549 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
551 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
552 rcutoff_scalar = fr->rcoulomb;
553 rcutoff = _mm_set1_ps(rcutoff_scalar);
554 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
556 rswitch_scalar = fr->rcoulomb_switch;
557 rswitch = _mm_set1_ps(rswitch_scalar);
558 /* Setup switch parameters */
559 d_scalar = rcutoff_scalar-rswitch_scalar;
560 d = _mm_set1_ps(d_scalar);
561 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
562 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
563 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
564 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
565 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
566 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
568 /* Avoid stupid compiler warnings */
569 jnrA = jnrB = jnrC = jnrD = 0;
578 for(iidx=0;iidx<4*DIM;iidx++)
583 /* Start outer loop over neighborlists */
584 for(iidx=0; iidx<nri; iidx++)
586 /* Load shift vector for this list */
587 i_shift_offset = DIM*shiftidx[iidx];
589 /* Load limits for loop over neighbors */
590 j_index_start = jindex[iidx];
591 j_index_end = jindex[iidx+1];
593 /* Get outer coordinate index */
595 i_coord_offset = DIM*inr;
597 /* Load i particle coords and add shift vector */
598 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
600 fix0 = _mm_setzero_ps();
601 fiy0 = _mm_setzero_ps();
602 fiz0 = _mm_setzero_ps();
604 /* Load parameters for i particles */
605 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
606 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
608 /* Start inner kernel loop */
609 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
612 /* Get j neighbor index, and coordinate index */
617 j_coord_offsetA = DIM*jnrA;
618 j_coord_offsetB = DIM*jnrB;
619 j_coord_offsetC = DIM*jnrC;
620 j_coord_offsetD = DIM*jnrD;
622 /* load j atom coordinates */
623 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
624 x+j_coord_offsetC,x+j_coord_offsetD,
627 /* Calculate displacement vector */
628 dx00 = _mm_sub_ps(ix0,jx0);
629 dy00 = _mm_sub_ps(iy0,jy0);
630 dz00 = _mm_sub_ps(iz0,jz0);
632 /* Calculate squared distance and things based on it */
633 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
635 rinv00 = gmx_mm_invsqrt_ps(rsq00);
637 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
639 /* Load parameters for j particles */
640 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
641 charge+jnrC+0,charge+jnrD+0);
642 vdwjidx0A = 2*vdwtype[jnrA+0];
643 vdwjidx0B = 2*vdwtype[jnrB+0];
644 vdwjidx0C = 2*vdwtype[jnrC+0];
645 vdwjidx0D = 2*vdwtype[jnrD+0];
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 if (gmx_mm_any_lt(rsq00,rcutoff2))
654 r00 = _mm_mul_ps(rsq00,rinv00);
656 /* Compute parameters for interactions between i and j atoms */
657 qq00 = _mm_mul_ps(iq0,jq0);
658 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
659 vdwparam+vdwioffset0+vdwjidx0B,
660 vdwparam+vdwioffset0+vdwjidx0C,
661 vdwparam+vdwioffset0+vdwjidx0D,
664 /* EWALD ELECTROSTATICS */
666 /* Analytical PME correction */
667 zeta2 = _mm_mul_ps(beta2,rsq00);
668 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
669 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
670 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
671 felec = _mm_mul_ps(qq00,felec);
672 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
673 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
674 velec = _mm_mul_ps(qq00,velec);
676 /* LENNARD-JONES DISPERSION/REPULSION */
678 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
679 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
680 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
681 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
682 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
684 d = _mm_sub_ps(r00,rswitch);
685 d = _mm_max_ps(d,_mm_setzero_ps());
686 d2 = _mm_mul_ps(d,d);
687 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
689 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
691 /* Evaluate switch function */
692 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
693 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
694 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
695 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
697 fscal = _mm_add_ps(felec,fvdw);
699 fscal = _mm_and_ps(fscal,cutoff_mask);
701 /* Update vectorial force */
702 fix0 = _mm_macc_ps(dx00,fscal,fix0);
703 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
704 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
706 fjptrA = f+j_coord_offsetA;
707 fjptrB = f+j_coord_offsetB;
708 fjptrC = f+j_coord_offsetC;
709 fjptrD = f+j_coord_offsetD;
710 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
711 _mm_mul_ps(dx00,fscal),
712 _mm_mul_ps(dy00,fscal),
713 _mm_mul_ps(dz00,fscal));
717 /* Inner loop uses 65 flops */
723 /* Get j neighbor index, and coordinate index */
724 jnrlistA = jjnr[jidx];
725 jnrlistB = jjnr[jidx+1];
726 jnrlistC = jjnr[jidx+2];
727 jnrlistD = jjnr[jidx+3];
728 /* Sign of each element will be negative for non-real atoms.
729 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
730 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
732 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
733 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
734 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
735 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
736 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
737 j_coord_offsetA = DIM*jnrA;
738 j_coord_offsetB = DIM*jnrB;
739 j_coord_offsetC = DIM*jnrC;
740 j_coord_offsetD = DIM*jnrD;
742 /* load j atom coordinates */
743 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
744 x+j_coord_offsetC,x+j_coord_offsetD,
747 /* Calculate displacement vector */
748 dx00 = _mm_sub_ps(ix0,jx0);
749 dy00 = _mm_sub_ps(iy0,jy0);
750 dz00 = _mm_sub_ps(iz0,jz0);
752 /* Calculate squared distance and things based on it */
753 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
755 rinv00 = gmx_mm_invsqrt_ps(rsq00);
757 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
759 /* Load parameters for j particles */
760 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
761 charge+jnrC+0,charge+jnrD+0);
762 vdwjidx0A = 2*vdwtype[jnrA+0];
763 vdwjidx0B = 2*vdwtype[jnrB+0];
764 vdwjidx0C = 2*vdwtype[jnrC+0];
765 vdwjidx0D = 2*vdwtype[jnrD+0];
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
771 if (gmx_mm_any_lt(rsq00,rcutoff2))
774 r00 = _mm_mul_ps(rsq00,rinv00);
775 r00 = _mm_andnot_ps(dummy_mask,r00);
777 /* Compute parameters for interactions between i and j atoms */
778 qq00 = _mm_mul_ps(iq0,jq0);
779 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
780 vdwparam+vdwioffset0+vdwjidx0B,
781 vdwparam+vdwioffset0+vdwjidx0C,
782 vdwparam+vdwioffset0+vdwjidx0D,
785 /* EWALD ELECTROSTATICS */
787 /* Analytical PME correction */
788 zeta2 = _mm_mul_ps(beta2,rsq00);
789 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
790 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
791 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
792 felec = _mm_mul_ps(qq00,felec);
793 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
794 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
795 velec = _mm_mul_ps(qq00,velec);
797 /* LENNARD-JONES DISPERSION/REPULSION */
799 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
800 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
801 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
802 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
803 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
805 d = _mm_sub_ps(r00,rswitch);
806 d = _mm_max_ps(d,_mm_setzero_ps());
807 d2 = _mm_mul_ps(d,d);
808 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
810 dsw = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
812 /* Evaluate switch function */
813 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
814 felec = _mm_msub_ps( felec,sw , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
815 fvdw = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
816 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
818 fscal = _mm_add_ps(felec,fvdw);
820 fscal = _mm_and_ps(fscal,cutoff_mask);
822 fscal = _mm_andnot_ps(dummy_mask,fscal);
824 /* Update vectorial force */
825 fix0 = _mm_macc_ps(dx00,fscal,fix0);
826 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
827 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
829 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
830 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
831 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
832 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
833 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
834 _mm_mul_ps(dx00,fscal),
835 _mm_mul_ps(dy00,fscal),
836 _mm_mul_ps(dz00,fscal));
840 /* Inner loop uses 66 flops */
843 /* End of innermost loop */
845 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
846 f+i_coord_offset,fshift+i_shift_offset);
848 /* Increment number of inner iterations */
849 inneriter += j_index_end - j_index_start;
851 /* Outer loop uses 7 flops */
854 /* Increment number of outer iterations */
857 /* Update outer/inner flops */
859 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*66);