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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
102 real rswitch_scalar,d_scalar;
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->epsfac);
119 charge = mdatoms->chargeA;
121 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
122 ewtab = fr->ic->tabq_coul_FDV0;
123 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
124 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
129 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
130 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
132 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
133 rcutoff_scalar = fr->rcoulomb;
134 rcutoff = _mm_set1_ps(rcutoff_scalar);
135 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
137 rswitch_scalar = fr->rcoulomb_switch;
138 rswitch = _mm_set1_ps(rswitch_scalar);
139 /* Setup switch parameters */
140 d_scalar = rcutoff_scalar-rswitch_scalar;
141 d = _mm_set1_ps(d_scalar);
142 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
143 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
144 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
145 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
146 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
147 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
149 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = jnrC = jnrD = 0;
159 for(iidx=0;iidx<4*DIM;iidx++)
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
180 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
182 fix1 = _mm_setzero_ps();
183 fiy1 = _mm_setzero_ps();
184 fiz1 = _mm_setzero_ps();
185 fix2 = _mm_setzero_ps();
186 fiy2 = _mm_setzero_ps();
187 fiz2 = _mm_setzero_ps();
188 fix3 = _mm_setzero_ps();
189 fiy3 = _mm_setzero_ps();
190 fiz3 = _mm_setzero_ps();
192 /* Reset potential sums */
193 velecsum = _mm_setzero_ps();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
199 /* Get j neighbor index, and coordinate index */
204 j_coord_offsetA = DIM*jnrA;
205 j_coord_offsetB = DIM*jnrB;
206 j_coord_offsetC = DIM*jnrC;
207 j_coord_offsetD = DIM*jnrD;
209 /* load j atom coordinates */
210 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
211 x+j_coord_offsetC,x+j_coord_offsetD,
214 /* Calculate displacement vector */
215 dx10 = _mm_sub_ps(ix1,jx0);
216 dy10 = _mm_sub_ps(iy1,jy0);
217 dz10 = _mm_sub_ps(iz1,jz0);
218 dx20 = _mm_sub_ps(ix2,jx0);
219 dy20 = _mm_sub_ps(iy2,jy0);
220 dz20 = _mm_sub_ps(iz2,jz0);
221 dx30 = _mm_sub_ps(ix3,jx0);
222 dy30 = _mm_sub_ps(iy3,jy0);
223 dz30 = _mm_sub_ps(iz3,jz0);
225 /* Calculate squared distance and things based on it */
226 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
227 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
228 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
230 rinv10 = gmx_mm_invsqrt_ps(rsq10);
231 rinv20 = gmx_mm_invsqrt_ps(rsq20);
232 rinv30 = gmx_mm_invsqrt_ps(rsq30);
234 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
235 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
236 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
238 /* Load parameters for j particles */
239 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
240 charge+jnrC+0,charge+jnrD+0);
242 fjx0 = _mm_setzero_ps();
243 fjy0 = _mm_setzero_ps();
244 fjz0 = _mm_setzero_ps();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 if (gmx_mm_any_lt(rsq10,rcutoff2))
253 r10 = _mm_mul_ps(rsq10,rinv10);
255 /* Compute parameters for interactions between i and j atoms */
256 qq10 = _mm_mul_ps(iq1,jq0);
258 /* EWALD ELECTROSTATICS */
260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
261 ewrt = _mm_mul_ps(r10,ewtabscale);
262 ewitab = _mm_cvttps_epi32(ewrt);
263 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
267 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
268 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
269 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
270 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
271 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
272 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
273 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
275 d = _mm_sub_ps(r10,rswitch);
276 d = _mm_max_ps(d,_mm_setzero_ps());
277 d2 = _mm_mul_ps(d,d);
278 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
280 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
282 /* Evaluate switch function */
283 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
284 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
285 velec = _mm_mul_ps(velec,sw);
286 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velec = _mm_and_ps(velec,cutoff_mask);
290 velecsum = _mm_add_ps(velecsum,velec);
294 fscal = _mm_and_ps(fscal,cutoff_mask);
296 /* Calculate temporary vectorial force */
297 tx = _mm_mul_ps(fscal,dx10);
298 ty = _mm_mul_ps(fscal,dy10);
299 tz = _mm_mul_ps(fscal,dz10);
301 /* Update vectorial force */
302 fix1 = _mm_add_ps(fix1,tx);
303 fiy1 = _mm_add_ps(fiy1,ty);
304 fiz1 = _mm_add_ps(fiz1,tz);
306 fjx0 = _mm_add_ps(fjx0,tx);
307 fjy0 = _mm_add_ps(fjy0,ty);
308 fjz0 = _mm_add_ps(fjz0,tz);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 if (gmx_mm_any_lt(rsq20,rcutoff2))
319 r20 = _mm_mul_ps(rsq20,rinv20);
321 /* Compute parameters for interactions between i and j atoms */
322 qq20 = _mm_mul_ps(iq2,jq0);
324 /* EWALD ELECTROSTATICS */
326 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
327 ewrt = _mm_mul_ps(r20,ewtabscale);
328 ewitab = _mm_cvttps_epi32(ewrt);
329 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
330 ewitab = _mm_slli_epi32(ewitab,2);
331 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
332 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
333 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
334 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
335 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
336 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
337 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
338 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
339 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
341 d = _mm_sub_ps(r20,rswitch);
342 d = _mm_max_ps(d,_mm_setzero_ps());
343 d2 = _mm_mul_ps(d,d);
344 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
346 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
348 /* Evaluate switch function */
349 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
350 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
351 velec = _mm_mul_ps(velec,sw);
352 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velec = _mm_and_ps(velec,cutoff_mask);
356 velecsum = _mm_add_ps(velecsum,velec);
360 fscal = _mm_and_ps(fscal,cutoff_mask);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_ps(fscal,dx20);
364 ty = _mm_mul_ps(fscal,dy20);
365 tz = _mm_mul_ps(fscal,dz20);
367 /* Update vectorial force */
368 fix2 = _mm_add_ps(fix2,tx);
369 fiy2 = _mm_add_ps(fiy2,ty);
370 fiz2 = _mm_add_ps(fiz2,tz);
372 fjx0 = _mm_add_ps(fjx0,tx);
373 fjy0 = _mm_add_ps(fjy0,ty);
374 fjz0 = _mm_add_ps(fjz0,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 if (gmx_mm_any_lt(rsq30,rcutoff2))
385 r30 = _mm_mul_ps(rsq30,rinv30);
387 /* Compute parameters for interactions between i and j atoms */
388 qq30 = _mm_mul_ps(iq3,jq0);
390 /* EWALD ELECTROSTATICS */
392 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
393 ewrt = _mm_mul_ps(r30,ewtabscale);
394 ewitab = _mm_cvttps_epi32(ewrt);
395 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
396 ewitab = _mm_slli_epi32(ewitab,2);
397 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
398 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
399 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
400 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
401 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
402 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
403 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
404 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
405 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
407 d = _mm_sub_ps(r30,rswitch);
408 d = _mm_max_ps(d,_mm_setzero_ps());
409 d2 = _mm_mul_ps(d,d);
410 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
412 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
414 /* Evaluate switch function */
415 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
416 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
417 velec = _mm_mul_ps(velec,sw);
418 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _mm_and_ps(velec,cutoff_mask);
422 velecsum = _mm_add_ps(velecsum,velec);
426 fscal = _mm_and_ps(fscal,cutoff_mask);
428 /* Calculate temporary vectorial force */
429 tx = _mm_mul_ps(fscal,dx30);
430 ty = _mm_mul_ps(fscal,dy30);
431 tz = _mm_mul_ps(fscal,dz30);
433 /* Update vectorial force */
434 fix3 = _mm_add_ps(fix3,tx);
435 fiy3 = _mm_add_ps(fiy3,ty);
436 fiz3 = _mm_add_ps(fiz3,tz);
438 fjx0 = _mm_add_ps(fjx0,tx);
439 fjy0 = _mm_add_ps(fjy0,ty);
440 fjz0 = _mm_add_ps(fjz0,tz);
444 fjptrA = f+j_coord_offsetA;
445 fjptrB = f+j_coord_offsetB;
446 fjptrC = f+j_coord_offsetC;
447 fjptrD = f+j_coord_offsetD;
449 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
451 /* Inner loop uses 195 flops */
457 /* Get j neighbor index, and coordinate index */
458 jnrlistA = jjnr[jidx];
459 jnrlistB = jjnr[jidx+1];
460 jnrlistC = jjnr[jidx+2];
461 jnrlistD = jjnr[jidx+3];
462 /* Sign of each element will be negative for non-real atoms.
463 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
464 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
466 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
467 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
468 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
469 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
470 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
471 j_coord_offsetA = DIM*jnrA;
472 j_coord_offsetB = DIM*jnrB;
473 j_coord_offsetC = DIM*jnrC;
474 j_coord_offsetD = DIM*jnrD;
476 /* load j atom coordinates */
477 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
478 x+j_coord_offsetC,x+j_coord_offsetD,
481 /* Calculate displacement vector */
482 dx10 = _mm_sub_ps(ix1,jx0);
483 dy10 = _mm_sub_ps(iy1,jy0);
484 dz10 = _mm_sub_ps(iz1,jz0);
485 dx20 = _mm_sub_ps(ix2,jx0);
486 dy20 = _mm_sub_ps(iy2,jy0);
487 dz20 = _mm_sub_ps(iz2,jz0);
488 dx30 = _mm_sub_ps(ix3,jx0);
489 dy30 = _mm_sub_ps(iy3,jy0);
490 dz30 = _mm_sub_ps(iz3,jz0);
492 /* Calculate squared distance and things based on it */
493 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
494 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
495 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
497 rinv10 = gmx_mm_invsqrt_ps(rsq10);
498 rinv20 = gmx_mm_invsqrt_ps(rsq20);
499 rinv30 = gmx_mm_invsqrt_ps(rsq30);
501 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
502 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
503 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
505 /* Load parameters for j particles */
506 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
507 charge+jnrC+0,charge+jnrD+0);
509 fjx0 = _mm_setzero_ps();
510 fjy0 = _mm_setzero_ps();
511 fjz0 = _mm_setzero_ps();
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq10,rcutoff2))
520 r10 = _mm_mul_ps(rsq10,rinv10);
521 r10 = _mm_andnot_ps(dummy_mask,r10);
523 /* Compute parameters for interactions between i and j atoms */
524 qq10 = _mm_mul_ps(iq1,jq0);
526 /* EWALD ELECTROSTATICS */
528 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
529 ewrt = _mm_mul_ps(r10,ewtabscale);
530 ewitab = _mm_cvttps_epi32(ewrt);
531 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
532 ewitab = _mm_slli_epi32(ewitab,2);
533 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
534 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
535 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
536 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
537 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
538 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
539 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
540 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
541 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
543 d = _mm_sub_ps(r10,rswitch);
544 d = _mm_max_ps(d,_mm_setzero_ps());
545 d2 = _mm_mul_ps(d,d);
546 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
548 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
550 /* Evaluate switch function */
551 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
552 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
553 velec = _mm_mul_ps(velec,sw);
554 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_and_ps(velec,cutoff_mask);
558 velec = _mm_andnot_ps(dummy_mask,velec);
559 velecsum = _mm_add_ps(velecsum,velec);
563 fscal = _mm_and_ps(fscal,cutoff_mask);
565 fscal = _mm_andnot_ps(dummy_mask,fscal);
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_ps(fscal,dx10);
569 ty = _mm_mul_ps(fscal,dy10);
570 tz = _mm_mul_ps(fscal,dz10);
572 /* Update vectorial force */
573 fix1 = _mm_add_ps(fix1,tx);
574 fiy1 = _mm_add_ps(fiy1,ty);
575 fiz1 = _mm_add_ps(fiz1,tz);
577 fjx0 = _mm_add_ps(fjx0,tx);
578 fjy0 = _mm_add_ps(fjy0,ty);
579 fjz0 = _mm_add_ps(fjz0,tz);
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 if (gmx_mm_any_lt(rsq20,rcutoff2))
590 r20 = _mm_mul_ps(rsq20,rinv20);
591 r20 = _mm_andnot_ps(dummy_mask,r20);
593 /* Compute parameters for interactions between i and j atoms */
594 qq20 = _mm_mul_ps(iq2,jq0);
596 /* EWALD ELECTROSTATICS */
598 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
599 ewrt = _mm_mul_ps(r20,ewtabscale);
600 ewitab = _mm_cvttps_epi32(ewrt);
601 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
602 ewitab = _mm_slli_epi32(ewitab,2);
603 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
604 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
605 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
606 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
607 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
608 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
609 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
610 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
611 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
613 d = _mm_sub_ps(r20,rswitch);
614 d = _mm_max_ps(d,_mm_setzero_ps());
615 d2 = _mm_mul_ps(d,d);
616 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
618 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
620 /* Evaluate switch function */
621 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
622 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
623 velec = _mm_mul_ps(velec,sw);
624 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm_and_ps(velec,cutoff_mask);
628 velec = _mm_andnot_ps(dummy_mask,velec);
629 velecsum = _mm_add_ps(velecsum,velec);
633 fscal = _mm_and_ps(fscal,cutoff_mask);
635 fscal = _mm_andnot_ps(dummy_mask,fscal);
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_ps(fscal,dx20);
639 ty = _mm_mul_ps(fscal,dy20);
640 tz = _mm_mul_ps(fscal,dz20);
642 /* Update vectorial force */
643 fix2 = _mm_add_ps(fix2,tx);
644 fiy2 = _mm_add_ps(fiy2,ty);
645 fiz2 = _mm_add_ps(fiz2,tz);
647 fjx0 = _mm_add_ps(fjx0,tx);
648 fjy0 = _mm_add_ps(fjy0,ty);
649 fjz0 = _mm_add_ps(fjz0,tz);
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 if (gmx_mm_any_lt(rsq30,rcutoff2))
660 r30 = _mm_mul_ps(rsq30,rinv30);
661 r30 = _mm_andnot_ps(dummy_mask,r30);
663 /* Compute parameters for interactions between i and j atoms */
664 qq30 = _mm_mul_ps(iq3,jq0);
666 /* EWALD ELECTROSTATICS */
668 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
669 ewrt = _mm_mul_ps(r30,ewtabscale);
670 ewitab = _mm_cvttps_epi32(ewrt);
671 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
672 ewitab = _mm_slli_epi32(ewitab,2);
673 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
674 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
675 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
676 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
677 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
678 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
679 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
680 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
681 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
683 d = _mm_sub_ps(r30,rswitch);
684 d = _mm_max_ps(d,_mm_setzero_ps());
685 d2 = _mm_mul_ps(d,d);
686 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
688 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
690 /* Evaluate switch function */
691 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
692 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
693 velec = _mm_mul_ps(velec,sw);
694 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm_and_ps(velec,cutoff_mask);
698 velec = _mm_andnot_ps(dummy_mask,velec);
699 velecsum = _mm_add_ps(velecsum,velec);
703 fscal = _mm_and_ps(fscal,cutoff_mask);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx30);
709 ty = _mm_mul_ps(fscal,dy30);
710 tz = _mm_mul_ps(fscal,dz30);
712 /* Update vectorial force */
713 fix3 = _mm_add_ps(fix3,tx);
714 fiy3 = _mm_add_ps(fiy3,ty);
715 fiz3 = _mm_add_ps(fiz3,tz);
717 fjx0 = _mm_add_ps(fjx0,tx);
718 fjy0 = _mm_add_ps(fjy0,ty);
719 fjz0 = _mm_add_ps(fjz0,tz);
723 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
724 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
725 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
726 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
728 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
730 /* Inner loop uses 198 flops */
733 /* End of innermost loop */
735 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
736 f+i_coord_offset+DIM,fshift+i_shift_offset);
739 /* Update potential energies */
740 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
742 /* Increment number of inner iterations */
743 inneriter += j_index_end - j_index_start;
745 /* Outer loop uses 19 flops */
748 /* Increment number of outer iterations */
751 /* Update outer/inner flops */
753 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*198);
756 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
757 * Electrostatics interaction: Ewald
758 * VdW interaction: None
759 * Geometry: Water4-Particle
760 * Calculate force/pot: Force
763 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
764 (t_nblist * gmx_restrict nlist,
765 rvec * gmx_restrict xx,
766 rvec * gmx_restrict ff,
767 t_forcerec * gmx_restrict fr,
768 t_mdatoms * gmx_restrict mdatoms,
769 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
770 t_nrnb * gmx_restrict nrnb)
772 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
773 * just 0 for non-waters.
774 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
775 * jnr indices corresponding to data put in the four positions in the SIMD register.
777 int i_shift_offset,i_coord_offset,outeriter,inneriter;
778 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
779 int jnrA,jnrB,jnrC,jnrD;
780 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
781 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
782 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
784 real *shiftvec,*fshift,*x,*f;
785 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
787 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
789 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
791 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
793 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
794 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
795 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
796 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
797 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
798 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
799 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
802 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
804 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
805 real rswitch_scalar,d_scalar;
806 __m128 dummy_mask,cutoff_mask;
807 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
808 __m128 one = _mm_set1_ps(1.0);
809 __m128 two = _mm_set1_ps(2.0);
815 jindex = nlist->jindex;
817 shiftidx = nlist->shift;
819 shiftvec = fr->shift_vec[0];
820 fshift = fr->fshift[0];
821 facel = _mm_set1_ps(fr->epsfac);
822 charge = mdatoms->chargeA;
824 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
825 ewtab = fr->ic->tabq_coul_FDV0;
826 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
827 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
829 /* Setup water-specific parameters */
830 inr = nlist->iinr[0];
831 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
832 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
833 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
835 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
836 rcutoff_scalar = fr->rcoulomb;
837 rcutoff = _mm_set1_ps(rcutoff_scalar);
838 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
840 rswitch_scalar = fr->rcoulomb_switch;
841 rswitch = _mm_set1_ps(rswitch_scalar);
842 /* Setup switch parameters */
843 d_scalar = rcutoff_scalar-rswitch_scalar;
844 d = _mm_set1_ps(d_scalar);
845 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
846 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
847 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
848 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
849 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
850 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
852 /* Avoid stupid compiler warnings */
853 jnrA = jnrB = jnrC = jnrD = 0;
862 for(iidx=0;iidx<4*DIM;iidx++)
867 /* Start outer loop over neighborlists */
868 for(iidx=0; iidx<nri; iidx++)
870 /* Load shift vector for this list */
871 i_shift_offset = DIM*shiftidx[iidx];
873 /* Load limits for loop over neighbors */
874 j_index_start = jindex[iidx];
875 j_index_end = jindex[iidx+1];
877 /* Get outer coordinate index */
879 i_coord_offset = DIM*inr;
881 /* Load i particle coords and add shift vector */
882 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
883 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
885 fix1 = _mm_setzero_ps();
886 fiy1 = _mm_setzero_ps();
887 fiz1 = _mm_setzero_ps();
888 fix2 = _mm_setzero_ps();
889 fiy2 = _mm_setzero_ps();
890 fiz2 = _mm_setzero_ps();
891 fix3 = _mm_setzero_ps();
892 fiy3 = _mm_setzero_ps();
893 fiz3 = _mm_setzero_ps();
895 /* Start inner kernel loop */
896 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
899 /* Get j neighbor index, and coordinate index */
904 j_coord_offsetA = DIM*jnrA;
905 j_coord_offsetB = DIM*jnrB;
906 j_coord_offsetC = DIM*jnrC;
907 j_coord_offsetD = DIM*jnrD;
909 /* load j atom coordinates */
910 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
911 x+j_coord_offsetC,x+j_coord_offsetD,
914 /* Calculate displacement vector */
915 dx10 = _mm_sub_ps(ix1,jx0);
916 dy10 = _mm_sub_ps(iy1,jy0);
917 dz10 = _mm_sub_ps(iz1,jz0);
918 dx20 = _mm_sub_ps(ix2,jx0);
919 dy20 = _mm_sub_ps(iy2,jy0);
920 dz20 = _mm_sub_ps(iz2,jz0);
921 dx30 = _mm_sub_ps(ix3,jx0);
922 dy30 = _mm_sub_ps(iy3,jy0);
923 dz30 = _mm_sub_ps(iz3,jz0);
925 /* Calculate squared distance and things based on it */
926 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
927 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
928 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
930 rinv10 = gmx_mm_invsqrt_ps(rsq10);
931 rinv20 = gmx_mm_invsqrt_ps(rsq20);
932 rinv30 = gmx_mm_invsqrt_ps(rsq30);
934 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
935 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
936 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
938 /* Load parameters for j particles */
939 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
940 charge+jnrC+0,charge+jnrD+0);
942 fjx0 = _mm_setzero_ps();
943 fjy0 = _mm_setzero_ps();
944 fjz0 = _mm_setzero_ps();
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 if (gmx_mm_any_lt(rsq10,rcutoff2))
953 r10 = _mm_mul_ps(rsq10,rinv10);
955 /* Compute parameters for interactions between i and j atoms */
956 qq10 = _mm_mul_ps(iq1,jq0);
958 /* EWALD ELECTROSTATICS */
960 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
961 ewrt = _mm_mul_ps(r10,ewtabscale);
962 ewitab = _mm_cvttps_epi32(ewrt);
963 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
964 ewitab = _mm_slli_epi32(ewitab,2);
965 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
966 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
967 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
968 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
969 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
970 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
971 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
972 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
973 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
975 d = _mm_sub_ps(r10,rswitch);
976 d = _mm_max_ps(d,_mm_setzero_ps());
977 d2 = _mm_mul_ps(d,d);
978 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
980 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
982 /* Evaluate switch function */
983 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
984 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
985 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
989 fscal = _mm_and_ps(fscal,cutoff_mask);
991 /* Calculate temporary vectorial force */
992 tx = _mm_mul_ps(fscal,dx10);
993 ty = _mm_mul_ps(fscal,dy10);
994 tz = _mm_mul_ps(fscal,dz10);
996 /* Update vectorial force */
997 fix1 = _mm_add_ps(fix1,tx);
998 fiy1 = _mm_add_ps(fiy1,ty);
999 fiz1 = _mm_add_ps(fiz1,tz);
1001 fjx0 = _mm_add_ps(fjx0,tx);
1002 fjy0 = _mm_add_ps(fjy0,ty);
1003 fjz0 = _mm_add_ps(fjz0,tz);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 if (gmx_mm_any_lt(rsq20,rcutoff2))
1014 r20 = _mm_mul_ps(rsq20,rinv20);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq20 = _mm_mul_ps(iq2,jq0);
1019 /* EWALD ELECTROSTATICS */
1021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022 ewrt = _mm_mul_ps(r20,ewtabscale);
1023 ewitab = _mm_cvttps_epi32(ewrt);
1024 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1025 ewitab = _mm_slli_epi32(ewitab,2);
1026 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1027 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1028 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1029 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1030 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1031 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1032 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1033 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1034 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1036 d = _mm_sub_ps(r20,rswitch);
1037 d = _mm_max_ps(d,_mm_setzero_ps());
1038 d2 = _mm_mul_ps(d,d);
1039 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1041 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1043 /* Evaluate switch function */
1044 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1045 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1046 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1050 fscal = _mm_and_ps(fscal,cutoff_mask);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_ps(fscal,dx20);
1054 ty = _mm_mul_ps(fscal,dy20);
1055 tz = _mm_mul_ps(fscal,dz20);
1057 /* Update vectorial force */
1058 fix2 = _mm_add_ps(fix2,tx);
1059 fiy2 = _mm_add_ps(fiy2,ty);
1060 fiz2 = _mm_add_ps(fiz2,tz);
1062 fjx0 = _mm_add_ps(fjx0,tx);
1063 fjy0 = _mm_add_ps(fjy0,ty);
1064 fjz0 = _mm_add_ps(fjz0,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 if (gmx_mm_any_lt(rsq30,rcutoff2))
1075 r30 = _mm_mul_ps(rsq30,rinv30);
1077 /* Compute parameters for interactions between i and j atoms */
1078 qq30 = _mm_mul_ps(iq3,jq0);
1080 /* EWALD ELECTROSTATICS */
1082 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1083 ewrt = _mm_mul_ps(r30,ewtabscale);
1084 ewitab = _mm_cvttps_epi32(ewrt);
1085 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1086 ewitab = _mm_slli_epi32(ewitab,2);
1087 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1088 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1089 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1090 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1091 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1092 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1093 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1094 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1095 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1097 d = _mm_sub_ps(r30,rswitch);
1098 d = _mm_max_ps(d,_mm_setzero_ps());
1099 d2 = _mm_mul_ps(d,d);
1100 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1102 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1104 /* Evaluate switch function */
1105 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1106 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1107 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1111 fscal = _mm_and_ps(fscal,cutoff_mask);
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_ps(fscal,dx30);
1115 ty = _mm_mul_ps(fscal,dy30);
1116 tz = _mm_mul_ps(fscal,dz30);
1118 /* Update vectorial force */
1119 fix3 = _mm_add_ps(fix3,tx);
1120 fiy3 = _mm_add_ps(fiy3,ty);
1121 fiz3 = _mm_add_ps(fiz3,tz);
1123 fjx0 = _mm_add_ps(fjx0,tx);
1124 fjy0 = _mm_add_ps(fjy0,ty);
1125 fjz0 = _mm_add_ps(fjz0,tz);
1129 fjptrA = f+j_coord_offsetA;
1130 fjptrB = f+j_coord_offsetB;
1131 fjptrC = f+j_coord_offsetC;
1132 fjptrD = f+j_coord_offsetD;
1134 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1136 /* Inner loop uses 186 flops */
1139 if(jidx<j_index_end)
1142 /* Get j neighbor index, and coordinate index */
1143 jnrlistA = jjnr[jidx];
1144 jnrlistB = jjnr[jidx+1];
1145 jnrlistC = jjnr[jidx+2];
1146 jnrlistD = jjnr[jidx+3];
1147 /* Sign of each element will be negative for non-real atoms.
1148 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1149 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1151 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1152 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1153 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1154 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1155 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1156 j_coord_offsetA = DIM*jnrA;
1157 j_coord_offsetB = DIM*jnrB;
1158 j_coord_offsetC = DIM*jnrC;
1159 j_coord_offsetD = DIM*jnrD;
1161 /* load j atom coordinates */
1162 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1163 x+j_coord_offsetC,x+j_coord_offsetD,
1166 /* Calculate displacement vector */
1167 dx10 = _mm_sub_ps(ix1,jx0);
1168 dy10 = _mm_sub_ps(iy1,jy0);
1169 dz10 = _mm_sub_ps(iz1,jz0);
1170 dx20 = _mm_sub_ps(ix2,jx0);
1171 dy20 = _mm_sub_ps(iy2,jy0);
1172 dz20 = _mm_sub_ps(iz2,jz0);
1173 dx30 = _mm_sub_ps(ix3,jx0);
1174 dy30 = _mm_sub_ps(iy3,jy0);
1175 dz30 = _mm_sub_ps(iz3,jz0);
1177 /* Calculate squared distance and things based on it */
1178 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1179 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1180 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1182 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1183 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1184 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1186 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1187 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1188 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1190 /* Load parameters for j particles */
1191 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1192 charge+jnrC+0,charge+jnrD+0);
1194 fjx0 = _mm_setzero_ps();
1195 fjy0 = _mm_setzero_ps();
1196 fjz0 = _mm_setzero_ps();
1198 /**************************
1199 * CALCULATE INTERACTIONS *
1200 **************************/
1202 if (gmx_mm_any_lt(rsq10,rcutoff2))
1205 r10 = _mm_mul_ps(rsq10,rinv10);
1206 r10 = _mm_andnot_ps(dummy_mask,r10);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq10 = _mm_mul_ps(iq1,jq0);
1211 /* EWALD ELECTROSTATICS */
1213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214 ewrt = _mm_mul_ps(r10,ewtabscale);
1215 ewitab = _mm_cvttps_epi32(ewrt);
1216 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1217 ewitab = _mm_slli_epi32(ewitab,2);
1218 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1219 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1220 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1221 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1222 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1223 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1224 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1225 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1226 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1228 d = _mm_sub_ps(r10,rswitch);
1229 d = _mm_max_ps(d,_mm_setzero_ps());
1230 d2 = _mm_mul_ps(d,d);
1231 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1233 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1235 /* Evaluate switch function */
1236 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1237 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1238 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1242 fscal = _mm_and_ps(fscal,cutoff_mask);
1244 fscal = _mm_andnot_ps(dummy_mask,fscal);
1246 /* Calculate temporary vectorial force */
1247 tx = _mm_mul_ps(fscal,dx10);
1248 ty = _mm_mul_ps(fscal,dy10);
1249 tz = _mm_mul_ps(fscal,dz10);
1251 /* Update vectorial force */
1252 fix1 = _mm_add_ps(fix1,tx);
1253 fiy1 = _mm_add_ps(fiy1,ty);
1254 fiz1 = _mm_add_ps(fiz1,tz);
1256 fjx0 = _mm_add_ps(fjx0,tx);
1257 fjy0 = _mm_add_ps(fjy0,ty);
1258 fjz0 = _mm_add_ps(fjz0,tz);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 if (gmx_mm_any_lt(rsq20,rcutoff2))
1269 r20 = _mm_mul_ps(rsq20,rinv20);
1270 r20 = _mm_andnot_ps(dummy_mask,r20);
1272 /* Compute parameters for interactions between i and j atoms */
1273 qq20 = _mm_mul_ps(iq2,jq0);
1275 /* EWALD ELECTROSTATICS */
1277 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1278 ewrt = _mm_mul_ps(r20,ewtabscale);
1279 ewitab = _mm_cvttps_epi32(ewrt);
1280 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1281 ewitab = _mm_slli_epi32(ewitab,2);
1282 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1283 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1284 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1285 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1286 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1287 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1288 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1289 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1290 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1292 d = _mm_sub_ps(r20,rswitch);
1293 d = _mm_max_ps(d,_mm_setzero_ps());
1294 d2 = _mm_mul_ps(d,d);
1295 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1297 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1299 /* Evaluate switch function */
1300 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1301 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1302 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1306 fscal = _mm_and_ps(fscal,cutoff_mask);
1308 fscal = _mm_andnot_ps(dummy_mask,fscal);
1310 /* Calculate temporary vectorial force */
1311 tx = _mm_mul_ps(fscal,dx20);
1312 ty = _mm_mul_ps(fscal,dy20);
1313 tz = _mm_mul_ps(fscal,dz20);
1315 /* Update vectorial force */
1316 fix2 = _mm_add_ps(fix2,tx);
1317 fiy2 = _mm_add_ps(fiy2,ty);
1318 fiz2 = _mm_add_ps(fiz2,tz);
1320 fjx0 = _mm_add_ps(fjx0,tx);
1321 fjy0 = _mm_add_ps(fjy0,ty);
1322 fjz0 = _mm_add_ps(fjz0,tz);
1326 /**************************
1327 * CALCULATE INTERACTIONS *
1328 **************************/
1330 if (gmx_mm_any_lt(rsq30,rcutoff2))
1333 r30 = _mm_mul_ps(rsq30,rinv30);
1334 r30 = _mm_andnot_ps(dummy_mask,r30);
1336 /* Compute parameters for interactions between i and j atoms */
1337 qq30 = _mm_mul_ps(iq3,jq0);
1339 /* EWALD ELECTROSTATICS */
1341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1342 ewrt = _mm_mul_ps(r30,ewtabscale);
1343 ewitab = _mm_cvttps_epi32(ewrt);
1344 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1345 ewitab = _mm_slli_epi32(ewitab,2);
1346 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1347 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1348 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1349 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1350 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1351 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1352 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1353 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1354 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1356 d = _mm_sub_ps(r30,rswitch);
1357 d = _mm_max_ps(d,_mm_setzero_ps());
1358 d2 = _mm_mul_ps(d,d);
1359 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1361 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1363 /* Evaluate switch function */
1364 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1365 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1366 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1370 fscal = _mm_and_ps(fscal,cutoff_mask);
1372 fscal = _mm_andnot_ps(dummy_mask,fscal);
1374 /* Calculate temporary vectorial force */
1375 tx = _mm_mul_ps(fscal,dx30);
1376 ty = _mm_mul_ps(fscal,dy30);
1377 tz = _mm_mul_ps(fscal,dz30);
1379 /* Update vectorial force */
1380 fix3 = _mm_add_ps(fix3,tx);
1381 fiy3 = _mm_add_ps(fiy3,ty);
1382 fiz3 = _mm_add_ps(fiz3,tz);
1384 fjx0 = _mm_add_ps(fjx0,tx);
1385 fjy0 = _mm_add_ps(fjy0,ty);
1386 fjz0 = _mm_add_ps(fjz0,tz);
1390 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1391 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1392 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1393 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1395 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1397 /* Inner loop uses 189 flops */
1400 /* End of innermost loop */
1402 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1403 f+i_coord_offset+DIM,fshift+i_shift_offset);
1405 /* Increment number of inner iterations */
1406 inneriter += j_index_end - j_index_start;
1408 /* Outer loop uses 18 flops */
1411 /* Increment number of outer iterations */
1414 /* Update outer/inner flops */
1416 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*189);