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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
99 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
100 real rswitch_scalar,d_scalar;
101 __m128 dummy_mask,cutoff_mask;
102 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
103 __m128 one = _mm_set1_ps(1.0);
104 __m128 two = _mm_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
119 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
130 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
131 rcutoff_scalar = fr->rcoulomb;
132 rcutoff = _mm_set1_ps(rcutoff_scalar);
133 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
135 rswitch_scalar = fr->rcoulomb_switch;
136 rswitch = _mm_set1_ps(rswitch_scalar);
137 /* Setup switch parameters */
138 d_scalar = rcutoff_scalar-rswitch_scalar;
139 d = _mm_set1_ps(d_scalar);
140 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
141 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
142 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
144 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
145 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
178 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
180 fix1 = _mm_setzero_ps();
181 fiy1 = _mm_setzero_ps();
182 fiz1 = _mm_setzero_ps();
183 fix2 = _mm_setzero_ps();
184 fiy2 = _mm_setzero_ps();
185 fiz2 = _mm_setzero_ps();
186 fix3 = _mm_setzero_ps();
187 fiy3 = _mm_setzero_ps();
188 fiz3 = _mm_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
193 /* Start inner kernel loop */
194 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
197 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204 j_coord_offsetC = DIM*jnrC;
205 j_coord_offsetD = DIM*jnrD;
207 /* load j atom coordinates */
208 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
209 x+j_coord_offsetC,x+j_coord_offsetD,
212 /* Calculate displacement vector */
213 dx10 = _mm_sub_ps(ix1,jx0);
214 dy10 = _mm_sub_ps(iy1,jy0);
215 dz10 = _mm_sub_ps(iz1,jz0);
216 dx20 = _mm_sub_ps(ix2,jx0);
217 dy20 = _mm_sub_ps(iy2,jy0);
218 dz20 = _mm_sub_ps(iz2,jz0);
219 dx30 = _mm_sub_ps(ix3,jx0);
220 dy30 = _mm_sub_ps(iy3,jy0);
221 dz30 = _mm_sub_ps(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
225 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
226 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
228 rinv10 = gmx_mm_invsqrt_ps(rsq10);
229 rinv20 = gmx_mm_invsqrt_ps(rsq20);
230 rinv30 = gmx_mm_invsqrt_ps(rsq30);
232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
234 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
236 /* Load parameters for j particles */
237 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
238 charge+jnrC+0,charge+jnrD+0);
240 fjx0 = _mm_setzero_ps();
241 fjy0 = _mm_setzero_ps();
242 fjz0 = _mm_setzero_ps();
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 if (gmx_mm_any_lt(rsq10,rcutoff2))
251 r10 = _mm_mul_ps(rsq10,rinv10);
253 /* Compute parameters for interactions between i and j atoms */
254 qq10 = _mm_mul_ps(iq1,jq0);
256 /* EWALD ELECTROSTATICS */
258 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
259 ewrt = _mm_mul_ps(r10,ewtabscale);
260 ewitab = _mm_cvttps_epi32(ewrt);
261 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
262 ewitab = _mm_slli_epi32(ewitab,2);
263 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
264 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
265 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
266 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
267 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
268 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
269 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
270 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
271 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
273 d = _mm_sub_ps(r10,rswitch);
274 d = _mm_max_ps(d,_mm_setzero_ps());
275 d2 = _mm_mul_ps(d,d);
276 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)))))));
278 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
280 /* Evaluate switch function */
281 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
282 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
283 velec = _mm_mul_ps(velec,sw);
284 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velec = _mm_and_ps(velec,cutoff_mask);
288 velecsum = _mm_add_ps(velecsum,velec);
292 fscal = _mm_and_ps(fscal,cutoff_mask);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_ps(fscal,dx10);
296 ty = _mm_mul_ps(fscal,dy10);
297 tz = _mm_mul_ps(fscal,dz10);
299 /* Update vectorial force */
300 fix1 = _mm_add_ps(fix1,tx);
301 fiy1 = _mm_add_ps(fiy1,ty);
302 fiz1 = _mm_add_ps(fiz1,tz);
304 fjx0 = _mm_add_ps(fjx0,tx);
305 fjy0 = _mm_add_ps(fjy0,ty);
306 fjz0 = _mm_add_ps(fjz0,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq20,rcutoff2))
317 r20 = _mm_mul_ps(rsq20,rinv20);
319 /* Compute parameters for interactions between i and j atoms */
320 qq20 = _mm_mul_ps(iq2,jq0);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _mm_mul_ps(r20,ewtabscale);
326 ewitab = _mm_cvttps_epi32(ewrt);
327 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
328 ewitab = _mm_slli_epi32(ewitab,2);
329 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
330 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
331 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
332 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
333 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
334 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
335 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
336 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
337 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
339 d = _mm_sub_ps(r20,rswitch);
340 d = _mm_max_ps(d,_mm_setzero_ps());
341 d2 = _mm_mul_ps(d,d);
342 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)))))));
344 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
346 /* Evaluate switch function */
347 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
348 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
349 velec = _mm_mul_ps(velec,sw);
350 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
352 /* Update potential sum for this i atom from the interaction with this j atom. */
353 velec = _mm_and_ps(velec,cutoff_mask);
354 velecsum = _mm_add_ps(velecsum,velec);
358 fscal = _mm_and_ps(fscal,cutoff_mask);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_ps(fscal,dx20);
362 ty = _mm_mul_ps(fscal,dy20);
363 tz = _mm_mul_ps(fscal,dz20);
365 /* Update vectorial force */
366 fix2 = _mm_add_ps(fix2,tx);
367 fiy2 = _mm_add_ps(fiy2,ty);
368 fiz2 = _mm_add_ps(fiz2,tz);
370 fjx0 = _mm_add_ps(fjx0,tx);
371 fjy0 = _mm_add_ps(fjy0,ty);
372 fjz0 = _mm_add_ps(fjz0,tz);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 if (gmx_mm_any_lt(rsq30,rcutoff2))
383 r30 = _mm_mul_ps(rsq30,rinv30);
385 /* Compute parameters for interactions between i and j atoms */
386 qq30 = _mm_mul_ps(iq3,jq0);
388 /* EWALD ELECTROSTATICS */
390 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
391 ewrt = _mm_mul_ps(r30,ewtabscale);
392 ewitab = _mm_cvttps_epi32(ewrt);
393 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
394 ewitab = _mm_slli_epi32(ewitab,2);
395 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
396 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
397 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
398 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
399 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
400 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
401 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
402 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
403 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
405 d = _mm_sub_ps(r30,rswitch);
406 d = _mm_max_ps(d,_mm_setzero_ps());
407 d2 = _mm_mul_ps(d,d);
408 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)))))));
410 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
412 /* Evaluate switch function */
413 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
414 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
415 velec = _mm_mul_ps(velec,sw);
416 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velec = _mm_and_ps(velec,cutoff_mask);
420 velecsum = _mm_add_ps(velecsum,velec);
424 fscal = _mm_and_ps(fscal,cutoff_mask);
426 /* Calculate temporary vectorial force */
427 tx = _mm_mul_ps(fscal,dx30);
428 ty = _mm_mul_ps(fscal,dy30);
429 tz = _mm_mul_ps(fscal,dz30);
431 /* Update vectorial force */
432 fix3 = _mm_add_ps(fix3,tx);
433 fiy3 = _mm_add_ps(fiy3,ty);
434 fiz3 = _mm_add_ps(fiz3,tz);
436 fjx0 = _mm_add_ps(fjx0,tx);
437 fjy0 = _mm_add_ps(fjy0,ty);
438 fjz0 = _mm_add_ps(fjz0,tz);
442 fjptrA = f+j_coord_offsetA;
443 fjptrB = f+j_coord_offsetB;
444 fjptrC = f+j_coord_offsetC;
445 fjptrD = f+j_coord_offsetD;
447 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
449 /* Inner loop uses 195 flops */
455 /* Get j neighbor index, and coordinate index */
456 jnrlistA = jjnr[jidx];
457 jnrlistB = jjnr[jidx+1];
458 jnrlistC = jjnr[jidx+2];
459 jnrlistD = jjnr[jidx+3];
460 /* Sign of each element will be negative for non-real atoms.
461 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
462 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
464 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
465 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
466 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
467 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
468 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
469 j_coord_offsetA = DIM*jnrA;
470 j_coord_offsetB = DIM*jnrB;
471 j_coord_offsetC = DIM*jnrC;
472 j_coord_offsetD = DIM*jnrD;
474 /* load j atom coordinates */
475 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
476 x+j_coord_offsetC,x+j_coord_offsetD,
479 /* Calculate displacement vector */
480 dx10 = _mm_sub_ps(ix1,jx0);
481 dy10 = _mm_sub_ps(iy1,jy0);
482 dz10 = _mm_sub_ps(iz1,jz0);
483 dx20 = _mm_sub_ps(ix2,jx0);
484 dy20 = _mm_sub_ps(iy2,jy0);
485 dz20 = _mm_sub_ps(iz2,jz0);
486 dx30 = _mm_sub_ps(ix3,jx0);
487 dy30 = _mm_sub_ps(iy3,jy0);
488 dz30 = _mm_sub_ps(iz3,jz0);
490 /* Calculate squared distance and things based on it */
491 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
492 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
493 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
495 rinv10 = gmx_mm_invsqrt_ps(rsq10);
496 rinv20 = gmx_mm_invsqrt_ps(rsq20);
497 rinv30 = gmx_mm_invsqrt_ps(rsq30);
499 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
500 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
501 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
503 /* Load parameters for j particles */
504 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
505 charge+jnrC+0,charge+jnrD+0);
507 fjx0 = _mm_setzero_ps();
508 fjy0 = _mm_setzero_ps();
509 fjz0 = _mm_setzero_ps();
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
515 if (gmx_mm_any_lt(rsq10,rcutoff2))
518 r10 = _mm_mul_ps(rsq10,rinv10);
519 r10 = _mm_andnot_ps(dummy_mask,r10);
521 /* Compute parameters for interactions between i and j atoms */
522 qq10 = _mm_mul_ps(iq1,jq0);
524 /* EWALD ELECTROSTATICS */
526 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
527 ewrt = _mm_mul_ps(r10,ewtabscale);
528 ewitab = _mm_cvttps_epi32(ewrt);
529 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
530 ewitab = _mm_slli_epi32(ewitab,2);
531 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
532 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
533 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
534 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
535 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
536 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
537 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
538 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
539 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
541 d = _mm_sub_ps(r10,rswitch);
542 d = _mm_max_ps(d,_mm_setzero_ps());
543 d2 = _mm_mul_ps(d,d);
544 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)))))));
546 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
548 /* Evaluate switch function */
549 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
550 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
551 velec = _mm_mul_ps(velec,sw);
552 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velec = _mm_and_ps(velec,cutoff_mask);
556 velec = _mm_andnot_ps(dummy_mask,velec);
557 velecsum = _mm_add_ps(velecsum,velec);
561 fscal = _mm_and_ps(fscal,cutoff_mask);
563 fscal = _mm_andnot_ps(dummy_mask,fscal);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_ps(fscal,dx10);
567 ty = _mm_mul_ps(fscal,dy10);
568 tz = _mm_mul_ps(fscal,dz10);
570 /* Update vectorial force */
571 fix1 = _mm_add_ps(fix1,tx);
572 fiy1 = _mm_add_ps(fiy1,ty);
573 fiz1 = _mm_add_ps(fiz1,tz);
575 fjx0 = _mm_add_ps(fjx0,tx);
576 fjy0 = _mm_add_ps(fjy0,ty);
577 fjz0 = _mm_add_ps(fjz0,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 if (gmx_mm_any_lt(rsq20,rcutoff2))
588 r20 = _mm_mul_ps(rsq20,rinv20);
589 r20 = _mm_andnot_ps(dummy_mask,r20);
591 /* Compute parameters for interactions between i and j atoms */
592 qq20 = _mm_mul_ps(iq2,jq0);
594 /* EWALD ELECTROSTATICS */
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_ps(r20,ewtabscale);
598 ewitab = _mm_cvttps_epi32(ewrt);
599 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
600 ewitab = _mm_slli_epi32(ewitab,2);
601 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
602 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
603 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
604 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
605 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
606 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
607 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
608 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
609 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
611 d = _mm_sub_ps(r20,rswitch);
612 d = _mm_max_ps(d,_mm_setzero_ps());
613 d2 = _mm_mul_ps(d,d);
614 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)))))));
616 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
618 /* Evaluate switch function */
619 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
620 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
621 velec = _mm_mul_ps(velec,sw);
622 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velec = _mm_and_ps(velec,cutoff_mask);
626 velec = _mm_andnot_ps(dummy_mask,velec);
627 velecsum = _mm_add_ps(velecsum,velec);
631 fscal = _mm_and_ps(fscal,cutoff_mask);
633 fscal = _mm_andnot_ps(dummy_mask,fscal);
635 /* Calculate temporary vectorial force */
636 tx = _mm_mul_ps(fscal,dx20);
637 ty = _mm_mul_ps(fscal,dy20);
638 tz = _mm_mul_ps(fscal,dz20);
640 /* Update vectorial force */
641 fix2 = _mm_add_ps(fix2,tx);
642 fiy2 = _mm_add_ps(fiy2,ty);
643 fiz2 = _mm_add_ps(fiz2,tz);
645 fjx0 = _mm_add_ps(fjx0,tx);
646 fjy0 = _mm_add_ps(fjy0,ty);
647 fjz0 = _mm_add_ps(fjz0,tz);
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 if (gmx_mm_any_lt(rsq30,rcutoff2))
658 r30 = _mm_mul_ps(rsq30,rinv30);
659 r30 = _mm_andnot_ps(dummy_mask,r30);
661 /* Compute parameters for interactions between i and j atoms */
662 qq30 = _mm_mul_ps(iq3,jq0);
664 /* EWALD ELECTROSTATICS */
666 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
667 ewrt = _mm_mul_ps(r30,ewtabscale);
668 ewitab = _mm_cvttps_epi32(ewrt);
669 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
670 ewitab = _mm_slli_epi32(ewitab,2);
671 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
672 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
673 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
674 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
675 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
676 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
677 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
678 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
679 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
681 d = _mm_sub_ps(r30,rswitch);
682 d = _mm_max_ps(d,_mm_setzero_ps());
683 d2 = _mm_mul_ps(d,d);
684 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)))))));
686 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
688 /* Evaluate switch function */
689 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
690 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
691 velec = _mm_mul_ps(velec,sw);
692 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velec = _mm_and_ps(velec,cutoff_mask);
696 velec = _mm_andnot_ps(dummy_mask,velec);
697 velecsum = _mm_add_ps(velecsum,velec);
701 fscal = _mm_and_ps(fscal,cutoff_mask);
703 fscal = _mm_andnot_ps(dummy_mask,fscal);
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_ps(fscal,dx30);
707 ty = _mm_mul_ps(fscal,dy30);
708 tz = _mm_mul_ps(fscal,dz30);
710 /* Update vectorial force */
711 fix3 = _mm_add_ps(fix3,tx);
712 fiy3 = _mm_add_ps(fiy3,ty);
713 fiz3 = _mm_add_ps(fiz3,tz);
715 fjx0 = _mm_add_ps(fjx0,tx);
716 fjy0 = _mm_add_ps(fjy0,ty);
717 fjz0 = _mm_add_ps(fjz0,tz);
721 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
722 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
723 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
724 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
726 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
728 /* Inner loop uses 198 flops */
731 /* End of innermost loop */
733 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
734 f+i_coord_offset+DIM,fshift+i_shift_offset);
737 /* Update potential energies */
738 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
740 /* Increment number of inner iterations */
741 inneriter += j_index_end - j_index_start;
743 /* Outer loop uses 19 flops */
746 /* Increment number of outer iterations */
749 /* Update outer/inner flops */
751 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*198);
754 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
755 * Electrostatics interaction: Ewald
756 * VdW interaction: None
757 * Geometry: Water4-Particle
758 * Calculate force/pot: Force
761 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
762 (t_nblist * gmx_restrict nlist,
763 rvec * gmx_restrict xx,
764 rvec * gmx_restrict ff,
765 t_forcerec * gmx_restrict fr,
766 t_mdatoms * gmx_restrict mdatoms,
767 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
768 t_nrnb * gmx_restrict nrnb)
770 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
771 * just 0 for non-waters.
772 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
773 * jnr indices corresponding to data put in the four positions in the SIMD register.
775 int i_shift_offset,i_coord_offset,outeriter,inneriter;
776 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
777 int jnrA,jnrB,jnrC,jnrD;
778 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
779 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
780 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
782 real *shiftvec,*fshift,*x,*f;
783 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
785 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
787 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
789 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
791 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
792 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
793 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
794 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
795 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
796 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
797 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
800 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
802 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
803 real rswitch_scalar,d_scalar;
804 __m128 dummy_mask,cutoff_mask;
805 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
806 __m128 one = _mm_set1_ps(1.0);
807 __m128 two = _mm_set1_ps(2.0);
813 jindex = nlist->jindex;
815 shiftidx = nlist->shift;
817 shiftvec = fr->shift_vec[0];
818 fshift = fr->fshift[0];
819 facel = _mm_set1_ps(fr->epsfac);
820 charge = mdatoms->chargeA;
822 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
823 ewtab = fr->ic->tabq_coul_FDV0;
824 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
825 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
827 /* Setup water-specific parameters */
828 inr = nlist->iinr[0];
829 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
830 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
831 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
833 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
834 rcutoff_scalar = fr->rcoulomb;
835 rcutoff = _mm_set1_ps(rcutoff_scalar);
836 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
838 rswitch_scalar = fr->rcoulomb_switch;
839 rswitch = _mm_set1_ps(rswitch_scalar);
840 /* Setup switch parameters */
841 d_scalar = rcutoff_scalar-rswitch_scalar;
842 d = _mm_set1_ps(d_scalar);
843 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
844 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
845 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
846 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
847 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
848 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
850 /* Avoid stupid compiler warnings */
851 jnrA = jnrB = jnrC = jnrD = 0;
860 for(iidx=0;iidx<4*DIM;iidx++)
865 /* Start outer loop over neighborlists */
866 for(iidx=0; iidx<nri; iidx++)
868 /* Load shift vector for this list */
869 i_shift_offset = DIM*shiftidx[iidx];
871 /* Load limits for loop over neighbors */
872 j_index_start = jindex[iidx];
873 j_index_end = jindex[iidx+1];
875 /* Get outer coordinate index */
877 i_coord_offset = DIM*inr;
879 /* Load i particle coords and add shift vector */
880 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
881 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
883 fix1 = _mm_setzero_ps();
884 fiy1 = _mm_setzero_ps();
885 fiz1 = _mm_setzero_ps();
886 fix2 = _mm_setzero_ps();
887 fiy2 = _mm_setzero_ps();
888 fiz2 = _mm_setzero_ps();
889 fix3 = _mm_setzero_ps();
890 fiy3 = _mm_setzero_ps();
891 fiz3 = _mm_setzero_ps();
893 /* Start inner kernel loop */
894 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
897 /* Get j neighbor index, and coordinate index */
902 j_coord_offsetA = DIM*jnrA;
903 j_coord_offsetB = DIM*jnrB;
904 j_coord_offsetC = DIM*jnrC;
905 j_coord_offsetD = DIM*jnrD;
907 /* load j atom coordinates */
908 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
909 x+j_coord_offsetC,x+j_coord_offsetD,
912 /* Calculate displacement vector */
913 dx10 = _mm_sub_ps(ix1,jx0);
914 dy10 = _mm_sub_ps(iy1,jy0);
915 dz10 = _mm_sub_ps(iz1,jz0);
916 dx20 = _mm_sub_ps(ix2,jx0);
917 dy20 = _mm_sub_ps(iy2,jy0);
918 dz20 = _mm_sub_ps(iz2,jz0);
919 dx30 = _mm_sub_ps(ix3,jx0);
920 dy30 = _mm_sub_ps(iy3,jy0);
921 dz30 = _mm_sub_ps(iz3,jz0);
923 /* Calculate squared distance and things based on it */
924 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
925 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
926 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
928 rinv10 = gmx_mm_invsqrt_ps(rsq10);
929 rinv20 = gmx_mm_invsqrt_ps(rsq20);
930 rinv30 = gmx_mm_invsqrt_ps(rsq30);
932 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
933 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
934 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
936 /* Load parameters for j particles */
937 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
938 charge+jnrC+0,charge+jnrD+0);
940 fjx0 = _mm_setzero_ps();
941 fjy0 = _mm_setzero_ps();
942 fjz0 = _mm_setzero_ps();
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 if (gmx_mm_any_lt(rsq10,rcutoff2))
951 r10 = _mm_mul_ps(rsq10,rinv10);
953 /* Compute parameters for interactions between i and j atoms */
954 qq10 = _mm_mul_ps(iq1,jq0);
956 /* EWALD ELECTROSTATICS */
958 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
959 ewrt = _mm_mul_ps(r10,ewtabscale);
960 ewitab = _mm_cvttps_epi32(ewrt);
961 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
962 ewitab = _mm_slli_epi32(ewitab,2);
963 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
964 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
965 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
966 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
967 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
968 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
969 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
970 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
971 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
973 d = _mm_sub_ps(r10,rswitch);
974 d = _mm_max_ps(d,_mm_setzero_ps());
975 d2 = _mm_mul_ps(d,d);
976 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)))))));
978 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
980 /* Evaluate switch function */
981 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
982 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
983 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
987 fscal = _mm_and_ps(fscal,cutoff_mask);
989 /* Calculate temporary vectorial force */
990 tx = _mm_mul_ps(fscal,dx10);
991 ty = _mm_mul_ps(fscal,dy10);
992 tz = _mm_mul_ps(fscal,dz10);
994 /* Update vectorial force */
995 fix1 = _mm_add_ps(fix1,tx);
996 fiy1 = _mm_add_ps(fiy1,ty);
997 fiz1 = _mm_add_ps(fiz1,tz);
999 fjx0 = _mm_add_ps(fjx0,tx);
1000 fjy0 = _mm_add_ps(fjy0,ty);
1001 fjz0 = _mm_add_ps(fjz0,tz);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 if (gmx_mm_any_lt(rsq20,rcutoff2))
1012 r20 = _mm_mul_ps(rsq20,rinv20);
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq20 = _mm_mul_ps(iq2,jq0);
1017 /* EWALD ELECTROSTATICS */
1019 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020 ewrt = _mm_mul_ps(r20,ewtabscale);
1021 ewitab = _mm_cvttps_epi32(ewrt);
1022 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1023 ewitab = _mm_slli_epi32(ewitab,2);
1024 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1025 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1026 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1027 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1028 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1029 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1030 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1031 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1032 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1034 d = _mm_sub_ps(r20,rswitch);
1035 d = _mm_max_ps(d,_mm_setzero_ps());
1036 d2 = _mm_mul_ps(d,d);
1037 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)))))));
1039 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1041 /* Evaluate switch function */
1042 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1043 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1044 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1048 fscal = _mm_and_ps(fscal,cutoff_mask);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm_mul_ps(fscal,dx20);
1052 ty = _mm_mul_ps(fscal,dy20);
1053 tz = _mm_mul_ps(fscal,dz20);
1055 /* Update vectorial force */
1056 fix2 = _mm_add_ps(fix2,tx);
1057 fiy2 = _mm_add_ps(fiy2,ty);
1058 fiz2 = _mm_add_ps(fiz2,tz);
1060 fjx0 = _mm_add_ps(fjx0,tx);
1061 fjy0 = _mm_add_ps(fjy0,ty);
1062 fjz0 = _mm_add_ps(fjz0,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 if (gmx_mm_any_lt(rsq30,rcutoff2))
1073 r30 = _mm_mul_ps(rsq30,rinv30);
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq30 = _mm_mul_ps(iq3,jq0);
1078 /* EWALD ELECTROSTATICS */
1080 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1081 ewrt = _mm_mul_ps(r30,ewtabscale);
1082 ewitab = _mm_cvttps_epi32(ewrt);
1083 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1084 ewitab = _mm_slli_epi32(ewitab,2);
1085 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1086 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1087 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1088 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1089 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1090 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1091 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1092 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1093 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1095 d = _mm_sub_ps(r30,rswitch);
1096 d = _mm_max_ps(d,_mm_setzero_ps());
1097 d2 = _mm_mul_ps(d,d);
1098 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)))))));
1100 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1102 /* Evaluate switch function */
1103 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1104 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1105 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1109 fscal = _mm_and_ps(fscal,cutoff_mask);
1111 /* Calculate temporary vectorial force */
1112 tx = _mm_mul_ps(fscal,dx30);
1113 ty = _mm_mul_ps(fscal,dy30);
1114 tz = _mm_mul_ps(fscal,dz30);
1116 /* Update vectorial force */
1117 fix3 = _mm_add_ps(fix3,tx);
1118 fiy3 = _mm_add_ps(fiy3,ty);
1119 fiz3 = _mm_add_ps(fiz3,tz);
1121 fjx0 = _mm_add_ps(fjx0,tx);
1122 fjy0 = _mm_add_ps(fjy0,ty);
1123 fjz0 = _mm_add_ps(fjz0,tz);
1127 fjptrA = f+j_coord_offsetA;
1128 fjptrB = f+j_coord_offsetB;
1129 fjptrC = f+j_coord_offsetC;
1130 fjptrD = f+j_coord_offsetD;
1132 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1134 /* Inner loop uses 186 flops */
1137 if(jidx<j_index_end)
1140 /* Get j neighbor index, and coordinate index */
1141 jnrlistA = jjnr[jidx];
1142 jnrlistB = jjnr[jidx+1];
1143 jnrlistC = jjnr[jidx+2];
1144 jnrlistD = jjnr[jidx+3];
1145 /* Sign of each element will be negative for non-real atoms.
1146 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1147 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1149 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1150 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1151 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1152 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1153 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1154 j_coord_offsetA = DIM*jnrA;
1155 j_coord_offsetB = DIM*jnrB;
1156 j_coord_offsetC = DIM*jnrC;
1157 j_coord_offsetD = DIM*jnrD;
1159 /* load j atom coordinates */
1160 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1161 x+j_coord_offsetC,x+j_coord_offsetD,
1164 /* Calculate displacement vector */
1165 dx10 = _mm_sub_ps(ix1,jx0);
1166 dy10 = _mm_sub_ps(iy1,jy0);
1167 dz10 = _mm_sub_ps(iz1,jz0);
1168 dx20 = _mm_sub_ps(ix2,jx0);
1169 dy20 = _mm_sub_ps(iy2,jy0);
1170 dz20 = _mm_sub_ps(iz2,jz0);
1171 dx30 = _mm_sub_ps(ix3,jx0);
1172 dy30 = _mm_sub_ps(iy3,jy0);
1173 dz30 = _mm_sub_ps(iz3,jz0);
1175 /* Calculate squared distance and things based on it */
1176 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1177 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1178 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1180 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1181 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1182 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1184 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1185 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1186 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1188 /* Load parameters for j particles */
1189 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1190 charge+jnrC+0,charge+jnrD+0);
1192 fjx0 = _mm_setzero_ps();
1193 fjy0 = _mm_setzero_ps();
1194 fjz0 = _mm_setzero_ps();
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 if (gmx_mm_any_lt(rsq10,rcutoff2))
1203 r10 = _mm_mul_ps(rsq10,rinv10);
1204 r10 = _mm_andnot_ps(dummy_mask,r10);
1206 /* Compute parameters for interactions between i and j atoms */
1207 qq10 = _mm_mul_ps(iq1,jq0);
1209 /* EWALD ELECTROSTATICS */
1211 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1212 ewrt = _mm_mul_ps(r10,ewtabscale);
1213 ewitab = _mm_cvttps_epi32(ewrt);
1214 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1215 ewitab = _mm_slli_epi32(ewitab,2);
1216 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1217 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1218 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1219 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1220 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1221 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1222 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1223 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1224 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1226 d = _mm_sub_ps(r10,rswitch);
1227 d = _mm_max_ps(d,_mm_setzero_ps());
1228 d2 = _mm_mul_ps(d,d);
1229 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)))))));
1231 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1233 /* Evaluate switch function */
1234 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1235 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1236 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1240 fscal = _mm_and_ps(fscal,cutoff_mask);
1242 fscal = _mm_andnot_ps(dummy_mask,fscal);
1244 /* Calculate temporary vectorial force */
1245 tx = _mm_mul_ps(fscal,dx10);
1246 ty = _mm_mul_ps(fscal,dy10);
1247 tz = _mm_mul_ps(fscal,dz10);
1249 /* Update vectorial force */
1250 fix1 = _mm_add_ps(fix1,tx);
1251 fiy1 = _mm_add_ps(fiy1,ty);
1252 fiz1 = _mm_add_ps(fiz1,tz);
1254 fjx0 = _mm_add_ps(fjx0,tx);
1255 fjy0 = _mm_add_ps(fjy0,ty);
1256 fjz0 = _mm_add_ps(fjz0,tz);
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 if (gmx_mm_any_lt(rsq20,rcutoff2))
1267 r20 = _mm_mul_ps(rsq20,rinv20);
1268 r20 = _mm_andnot_ps(dummy_mask,r20);
1270 /* Compute parameters for interactions between i and j atoms */
1271 qq20 = _mm_mul_ps(iq2,jq0);
1273 /* EWALD ELECTROSTATICS */
1275 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1276 ewrt = _mm_mul_ps(r20,ewtabscale);
1277 ewitab = _mm_cvttps_epi32(ewrt);
1278 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1279 ewitab = _mm_slli_epi32(ewitab,2);
1280 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1281 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1282 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1283 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1284 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1285 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1286 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1287 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1288 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1290 d = _mm_sub_ps(r20,rswitch);
1291 d = _mm_max_ps(d,_mm_setzero_ps());
1292 d2 = _mm_mul_ps(d,d);
1293 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)))))));
1295 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1297 /* Evaluate switch function */
1298 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1299 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1300 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1304 fscal = _mm_and_ps(fscal,cutoff_mask);
1306 fscal = _mm_andnot_ps(dummy_mask,fscal);
1308 /* Calculate temporary vectorial force */
1309 tx = _mm_mul_ps(fscal,dx20);
1310 ty = _mm_mul_ps(fscal,dy20);
1311 tz = _mm_mul_ps(fscal,dz20);
1313 /* Update vectorial force */
1314 fix2 = _mm_add_ps(fix2,tx);
1315 fiy2 = _mm_add_ps(fiy2,ty);
1316 fiz2 = _mm_add_ps(fiz2,tz);
1318 fjx0 = _mm_add_ps(fjx0,tx);
1319 fjy0 = _mm_add_ps(fjy0,ty);
1320 fjz0 = _mm_add_ps(fjz0,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 if (gmx_mm_any_lt(rsq30,rcutoff2))
1331 r30 = _mm_mul_ps(rsq30,rinv30);
1332 r30 = _mm_andnot_ps(dummy_mask,r30);
1334 /* Compute parameters for interactions between i and j atoms */
1335 qq30 = _mm_mul_ps(iq3,jq0);
1337 /* EWALD ELECTROSTATICS */
1339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1340 ewrt = _mm_mul_ps(r30,ewtabscale);
1341 ewitab = _mm_cvttps_epi32(ewrt);
1342 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1343 ewitab = _mm_slli_epi32(ewitab,2);
1344 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1345 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1346 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1347 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1348 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1349 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1350 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1351 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1352 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1354 d = _mm_sub_ps(r30,rswitch);
1355 d = _mm_max_ps(d,_mm_setzero_ps());
1356 d2 = _mm_mul_ps(d,d);
1357 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)))))));
1359 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1361 /* Evaluate switch function */
1362 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1363 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1364 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1368 fscal = _mm_and_ps(fscal,cutoff_mask);
1370 fscal = _mm_andnot_ps(dummy_mask,fscal);
1372 /* Calculate temporary vectorial force */
1373 tx = _mm_mul_ps(fscal,dx30);
1374 ty = _mm_mul_ps(fscal,dy30);
1375 tz = _mm_mul_ps(fscal,dz30);
1377 /* Update vectorial force */
1378 fix3 = _mm_add_ps(fix3,tx);
1379 fiy3 = _mm_add_ps(fiy3,ty);
1380 fiz3 = _mm_add_ps(fiz3,tz);
1382 fjx0 = _mm_add_ps(fjx0,tx);
1383 fjy0 = _mm_add_ps(fjy0,ty);
1384 fjz0 = _mm_add_ps(fjz0,tz);
1388 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1389 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1390 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1391 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1393 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1395 /* Inner loop uses 189 flops */
1398 /* End of innermost loop */
1400 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1401 f+i_coord_offset+DIM,fshift+i_shift_offset);
1403 /* Increment number of inner iterations */
1404 inneriter += j_index_end - j_index_start;
1406 /* Outer loop uses 18 flops */
1409 /* Increment number of outer iterations */
1412 /* Update outer/inner flops */
1414 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*189);