2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
69 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
71 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
75 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
76 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
77 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
82 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
83 real rswitch_scalar,d_scalar;
84 __m128 dummy_mask,cutoff_mask;
85 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
86 __m128 one = _mm_set1_ps(1.0);
87 __m128 two = _mm_set1_ps(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
99 facel = _mm_set1_ps(fr->epsfac);
100 charge = mdatoms->chargeA;
102 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
103 ewtab = fr->ic->tabq_coul_FDV0;
104 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
105 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
107 /* Setup water-specific parameters */
108 inr = nlist->iinr[0];
109 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
110 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
111 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
113 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
114 rcutoff_scalar = fr->rcoulomb;
115 rcutoff = _mm_set1_ps(rcutoff_scalar);
116 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
118 rswitch_scalar = fr->rcoulomb_switch;
119 rswitch = _mm_set1_ps(rswitch_scalar);
120 /* Setup switch parameters */
121 d_scalar = rcutoff_scalar-rswitch_scalar;
122 d = _mm_set1_ps(d_scalar);
123 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
124 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
125 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
126 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
127 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
128 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
130 /* Avoid stupid compiler warnings */
131 jnrA = jnrB = jnrC = jnrD = 0;
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
145 shX = shiftvec[i_shift_offset+XX];
146 shY = shiftvec[i_shift_offset+YY];
147 shZ = shiftvec[i_shift_offset+ZZ];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
159 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
160 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
161 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
162 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
163 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
164 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
165 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
166 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
168 fix1 = _mm_setzero_ps();
169 fiy1 = _mm_setzero_ps();
170 fiz1 = _mm_setzero_ps();
171 fix2 = _mm_setzero_ps();
172 fiy2 = _mm_setzero_ps();
173 fiz2 = _mm_setzero_ps();
174 fix3 = _mm_setzero_ps();
175 fiy3 = _mm_setzero_ps();
176 fiz3 = _mm_setzero_ps();
178 /* Reset potential sums */
179 velecsum = _mm_setzero_ps();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
185 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
193 j_coord_offsetC = DIM*jnrC;
194 j_coord_offsetD = DIM*jnrD;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
198 x+j_coord_offsetC,x+j_coord_offsetD,
201 /* Calculate displacement vector */
202 dx10 = _mm_sub_ps(ix1,jx0);
203 dy10 = _mm_sub_ps(iy1,jy0);
204 dz10 = _mm_sub_ps(iz1,jz0);
205 dx20 = _mm_sub_ps(ix2,jx0);
206 dy20 = _mm_sub_ps(iy2,jy0);
207 dz20 = _mm_sub_ps(iz2,jz0);
208 dx30 = _mm_sub_ps(ix3,jx0);
209 dy30 = _mm_sub_ps(iy3,jy0);
210 dz30 = _mm_sub_ps(iz3,jz0);
212 /* Calculate squared distance and things based on it */
213 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
214 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
215 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
217 rinv10 = gmx_mm_invsqrt_ps(rsq10);
218 rinv20 = gmx_mm_invsqrt_ps(rsq20);
219 rinv30 = gmx_mm_invsqrt_ps(rsq30);
221 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
222 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
223 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
229 /**************************
230 * CALCULATE INTERACTIONS *
231 **************************/
233 if (gmx_mm_any_lt(rsq10,rcutoff2))
236 r10 = _mm_mul_ps(rsq10,rinv10);
238 /* Compute parameters for interactions between i and j atoms */
239 qq10 = _mm_mul_ps(iq1,jq0);
241 /* EWALD ELECTROSTATICS */
243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
244 ewrt = _mm_mul_ps(r10,ewtabscale);
245 ewitab = _mm_cvttps_epi32(ewrt);
246 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
247 ewitab = _mm_slli_epi32(ewitab,2);
248 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
249 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
250 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
251 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
252 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
253 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
254 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
255 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
256 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
258 d = _mm_sub_ps(r10,rswitch);
259 d = _mm_max_ps(d,_mm_setzero_ps());
260 d2 = _mm_mul_ps(d,d);
261 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)))))));
263 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
265 /* Evaluate switch function */
266 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
267 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
268 velec = _mm_mul_ps(velec,sw);
269 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
271 /* Update potential sum for this i atom from the interaction with this j atom. */
272 velec = _mm_and_ps(velec,cutoff_mask);
273 velecsum = _mm_add_ps(velecsum,velec);
277 fscal = _mm_and_ps(fscal,cutoff_mask);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_ps(fscal,dx10);
281 ty = _mm_mul_ps(fscal,dy10);
282 tz = _mm_mul_ps(fscal,dz10);
284 /* Update vectorial force */
285 fix1 = _mm_add_ps(fix1,tx);
286 fiy1 = _mm_add_ps(fiy1,ty);
287 fiz1 = _mm_add_ps(fiz1,tz);
289 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
290 f+j_coord_offsetC,f+j_coord_offsetD,
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 if (gmx_mm_any_lt(rsq20,rcutoff2))
302 r20 = _mm_mul_ps(rsq20,rinv20);
304 /* Compute parameters for interactions between i and j atoms */
305 qq20 = _mm_mul_ps(iq2,jq0);
307 /* EWALD ELECTROSTATICS */
309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
310 ewrt = _mm_mul_ps(r20,ewtabscale);
311 ewitab = _mm_cvttps_epi32(ewrt);
312 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
313 ewitab = _mm_slli_epi32(ewitab,2);
314 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
315 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
316 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
317 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
318 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
319 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
320 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
321 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
322 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
324 d = _mm_sub_ps(r20,rswitch);
325 d = _mm_max_ps(d,_mm_setzero_ps());
326 d2 = _mm_mul_ps(d,d);
327 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)))))));
329 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
331 /* Evaluate switch function */
332 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
333 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
334 velec = _mm_mul_ps(velec,sw);
335 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velec = _mm_and_ps(velec,cutoff_mask);
339 velecsum = _mm_add_ps(velecsum,velec);
343 fscal = _mm_and_ps(fscal,cutoff_mask);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_ps(fscal,dx20);
347 ty = _mm_mul_ps(fscal,dy20);
348 tz = _mm_mul_ps(fscal,dz20);
350 /* Update vectorial force */
351 fix2 = _mm_add_ps(fix2,tx);
352 fiy2 = _mm_add_ps(fiy2,ty);
353 fiz2 = _mm_add_ps(fiz2,tz);
355 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
356 f+j_coord_offsetC,f+j_coord_offsetD,
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 if (gmx_mm_any_lt(rsq30,rcutoff2))
368 r30 = _mm_mul_ps(rsq30,rinv30);
370 /* Compute parameters for interactions between i and j atoms */
371 qq30 = _mm_mul_ps(iq3,jq0);
373 /* EWALD ELECTROSTATICS */
375 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
376 ewrt = _mm_mul_ps(r30,ewtabscale);
377 ewitab = _mm_cvttps_epi32(ewrt);
378 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
379 ewitab = _mm_slli_epi32(ewitab,2);
380 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
381 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
382 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
383 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
384 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
385 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
386 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
387 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
388 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
390 d = _mm_sub_ps(r30,rswitch);
391 d = _mm_max_ps(d,_mm_setzero_ps());
392 d2 = _mm_mul_ps(d,d);
393 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)))))));
395 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
397 /* Evaluate switch function */
398 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
399 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
400 velec = _mm_mul_ps(velec,sw);
401 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velec = _mm_and_ps(velec,cutoff_mask);
405 velecsum = _mm_add_ps(velecsum,velec);
409 fscal = _mm_and_ps(fscal,cutoff_mask);
411 /* Calculate temporary vectorial force */
412 tx = _mm_mul_ps(fscal,dx30);
413 ty = _mm_mul_ps(fscal,dy30);
414 tz = _mm_mul_ps(fscal,dz30);
416 /* Update vectorial force */
417 fix3 = _mm_add_ps(fix3,tx);
418 fiy3 = _mm_add_ps(fiy3,ty);
419 fiz3 = _mm_add_ps(fiz3,tz);
421 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
422 f+j_coord_offsetC,f+j_coord_offsetD,
427 /* Inner loop uses 195 flops */
433 /* Get j neighbor index, and coordinate index */
439 /* Sign of each element will be negative for non-real atoms.
440 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
441 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
443 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
444 jnrA = (jnrA>=0) ? jnrA : 0;
445 jnrB = (jnrB>=0) ? jnrB : 0;
446 jnrC = (jnrC>=0) ? jnrC : 0;
447 jnrD = (jnrD>=0) ? jnrD : 0;
449 j_coord_offsetA = DIM*jnrA;
450 j_coord_offsetB = DIM*jnrB;
451 j_coord_offsetC = DIM*jnrC;
452 j_coord_offsetD = DIM*jnrD;
454 /* load j atom coordinates */
455 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
456 x+j_coord_offsetC,x+j_coord_offsetD,
459 /* Calculate displacement vector */
460 dx10 = _mm_sub_ps(ix1,jx0);
461 dy10 = _mm_sub_ps(iy1,jy0);
462 dz10 = _mm_sub_ps(iz1,jz0);
463 dx20 = _mm_sub_ps(ix2,jx0);
464 dy20 = _mm_sub_ps(iy2,jy0);
465 dz20 = _mm_sub_ps(iz2,jz0);
466 dx30 = _mm_sub_ps(ix3,jx0);
467 dy30 = _mm_sub_ps(iy3,jy0);
468 dz30 = _mm_sub_ps(iz3,jz0);
470 /* Calculate squared distance and things based on it */
471 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
472 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
473 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
475 rinv10 = gmx_mm_invsqrt_ps(rsq10);
476 rinv20 = gmx_mm_invsqrt_ps(rsq20);
477 rinv30 = gmx_mm_invsqrt_ps(rsq30);
479 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
480 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
481 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
483 /* Load parameters for j particles */
484 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
485 charge+jnrC+0,charge+jnrD+0);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 if (gmx_mm_any_lt(rsq10,rcutoff2))
494 r10 = _mm_mul_ps(rsq10,rinv10);
495 r10 = _mm_andnot_ps(dummy_mask,r10);
497 /* Compute parameters for interactions between i and j atoms */
498 qq10 = _mm_mul_ps(iq1,jq0);
500 /* EWALD ELECTROSTATICS */
502 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
503 ewrt = _mm_mul_ps(r10,ewtabscale);
504 ewitab = _mm_cvttps_epi32(ewrt);
505 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
506 ewitab = _mm_slli_epi32(ewitab,2);
507 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
508 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
509 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
510 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
511 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
512 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
513 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
514 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
515 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
517 d = _mm_sub_ps(r10,rswitch);
518 d = _mm_max_ps(d,_mm_setzero_ps());
519 d2 = _mm_mul_ps(d,d);
520 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)))))));
522 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
524 /* Evaluate switch function */
525 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
526 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
527 velec = _mm_mul_ps(velec,sw);
528 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velec = _mm_and_ps(velec,cutoff_mask);
532 velec = _mm_andnot_ps(dummy_mask,velec);
533 velecsum = _mm_add_ps(velecsum,velec);
537 fscal = _mm_and_ps(fscal,cutoff_mask);
539 fscal = _mm_andnot_ps(dummy_mask,fscal);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx10);
543 ty = _mm_mul_ps(fscal,dy10);
544 tz = _mm_mul_ps(fscal,dz10);
546 /* Update vectorial force */
547 fix1 = _mm_add_ps(fix1,tx);
548 fiy1 = _mm_add_ps(fiy1,ty);
549 fiz1 = _mm_add_ps(fiz1,tz);
551 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
552 f+j_coord_offsetC,f+j_coord_offsetD,
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 if (gmx_mm_any_lt(rsq20,rcutoff2))
564 r20 = _mm_mul_ps(rsq20,rinv20);
565 r20 = _mm_andnot_ps(dummy_mask,r20);
567 /* Compute parameters for interactions between i and j atoms */
568 qq20 = _mm_mul_ps(iq2,jq0);
570 /* EWALD ELECTROSTATICS */
572 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
573 ewrt = _mm_mul_ps(r20,ewtabscale);
574 ewitab = _mm_cvttps_epi32(ewrt);
575 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
576 ewitab = _mm_slli_epi32(ewitab,2);
577 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
578 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
579 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
580 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
581 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
582 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
583 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
584 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
585 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
587 d = _mm_sub_ps(r20,rswitch);
588 d = _mm_max_ps(d,_mm_setzero_ps());
589 d2 = _mm_mul_ps(d,d);
590 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)))))));
592 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
594 /* Evaluate switch function */
595 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
596 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
597 velec = _mm_mul_ps(velec,sw);
598 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velec = _mm_and_ps(velec,cutoff_mask);
602 velec = _mm_andnot_ps(dummy_mask,velec);
603 velecsum = _mm_add_ps(velecsum,velec);
607 fscal = _mm_and_ps(fscal,cutoff_mask);
609 fscal = _mm_andnot_ps(dummy_mask,fscal);
611 /* Calculate temporary vectorial force */
612 tx = _mm_mul_ps(fscal,dx20);
613 ty = _mm_mul_ps(fscal,dy20);
614 tz = _mm_mul_ps(fscal,dz20);
616 /* Update vectorial force */
617 fix2 = _mm_add_ps(fix2,tx);
618 fiy2 = _mm_add_ps(fiy2,ty);
619 fiz2 = _mm_add_ps(fiz2,tz);
621 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
622 f+j_coord_offsetC,f+j_coord_offsetD,
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm_any_lt(rsq30,rcutoff2))
634 r30 = _mm_mul_ps(rsq30,rinv30);
635 r30 = _mm_andnot_ps(dummy_mask,r30);
637 /* Compute parameters for interactions between i and j atoms */
638 qq30 = _mm_mul_ps(iq3,jq0);
640 /* EWALD ELECTROSTATICS */
642 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
643 ewrt = _mm_mul_ps(r30,ewtabscale);
644 ewitab = _mm_cvttps_epi32(ewrt);
645 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
646 ewitab = _mm_slli_epi32(ewitab,2);
647 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
648 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
649 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
650 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
651 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
652 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
653 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
654 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
655 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
657 d = _mm_sub_ps(r30,rswitch);
658 d = _mm_max_ps(d,_mm_setzero_ps());
659 d2 = _mm_mul_ps(d,d);
660 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)))))));
662 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
664 /* Evaluate switch function */
665 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
666 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
667 velec = _mm_mul_ps(velec,sw);
668 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_and_ps(velec,cutoff_mask);
672 velec = _mm_andnot_ps(dummy_mask,velec);
673 velecsum = _mm_add_ps(velecsum,velec);
677 fscal = _mm_and_ps(fscal,cutoff_mask);
679 fscal = _mm_andnot_ps(dummy_mask,fscal);
681 /* Calculate temporary vectorial force */
682 tx = _mm_mul_ps(fscal,dx30);
683 ty = _mm_mul_ps(fscal,dy30);
684 tz = _mm_mul_ps(fscal,dz30);
686 /* Update vectorial force */
687 fix3 = _mm_add_ps(fix3,tx);
688 fiy3 = _mm_add_ps(fiy3,ty);
689 fiz3 = _mm_add_ps(fiz3,tz);
691 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
692 f+j_coord_offsetC,f+j_coord_offsetD,
697 /* Inner loop uses 198 flops */
700 /* End of innermost loop */
702 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
703 f+i_coord_offset+DIM,fshift+i_shift_offset);
706 /* Update potential energies */
707 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
709 /* Increment number of inner iterations */
710 inneriter += j_index_end - j_index_start;
712 /* Outer loop uses 28 flops */
715 /* Increment number of outer iterations */
718 /* Update outer/inner flops */
720 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*28 + inneriter*198);
723 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
724 * Electrostatics interaction: Ewald
725 * VdW interaction: None
726 * Geometry: Water4-Particle
727 * Calculate force/pot: Force
730 nb_kernel_ElecEwSw_VdwNone_GeomW4P1_F_sse2_single
731 (t_nblist * gmx_restrict nlist,
732 rvec * gmx_restrict xx,
733 rvec * gmx_restrict ff,
734 t_forcerec * gmx_restrict fr,
735 t_mdatoms * gmx_restrict mdatoms,
736 nb_kernel_data_t * gmx_restrict kernel_data,
737 t_nrnb * gmx_restrict nrnb)
739 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
740 * just 0 for non-waters.
741 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
742 * jnr indices corresponding to data put in the four positions in the SIMD register.
744 int i_shift_offset,i_coord_offset,outeriter,inneriter;
745 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
746 int jnrA,jnrB,jnrC,jnrD;
747 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
748 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
749 real shX,shY,shZ,rcutoff_scalar;
750 real *shiftvec,*fshift,*x,*f;
751 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
753 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
755 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
757 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
758 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
759 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
760 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
761 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
762 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
763 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
766 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
768 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
769 real rswitch_scalar,d_scalar;
770 __m128 dummy_mask,cutoff_mask;
771 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
772 __m128 one = _mm_set1_ps(1.0);
773 __m128 two = _mm_set1_ps(2.0);
779 jindex = nlist->jindex;
781 shiftidx = nlist->shift;
783 shiftvec = fr->shift_vec[0];
784 fshift = fr->fshift[0];
785 facel = _mm_set1_ps(fr->epsfac);
786 charge = mdatoms->chargeA;
788 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
789 ewtab = fr->ic->tabq_coul_FDV0;
790 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
791 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
793 /* Setup water-specific parameters */
794 inr = nlist->iinr[0];
795 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
796 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
797 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
799 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
800 rcutoff_scalar = fr->rcoulomb;
801 rcutoff = _mm_set1_ps(rcutoff_scalar);
802 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
804 rswitch_scalar = fr->rcoulomb_switch;
805 rswitch = _mm_set1_ps(rswitch_scalar);
806 /* Setup switch parameters */
807 d_scalar = rcutoff_scalar-rswitch_scalar;
808 d = _mm_set1_ps(d_scalar);
809 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
810 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
811 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
812 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
813 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
814 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
816 /* Avoid stupid compiler warnings */
817 jnrA = jnrB = jnrC = jnrD = 0;
826 /* Start outer loop over neighborlists */
827 for(iidx=0; iidx<nri; iidx++)
829 /* Load shift vector for this list */
830 i_shift_offset = DIM*shiftidx[iidx];
831 shX = shiftvec[i_shift_offset+XX];
832 shY = shiftvec[i_shift_offset+YY];
833 shZ = shiftvec[i_shift_offset+ZZ];
835 /* Load limits for loop over neighbors */
836 j_index_start = jindex[iidx];
837 j_index_end = jindex[iidx+1];
839 /* Get outer coordinate index */
841 i_coord_offset = DIM*inr;
843 /* Load i particle coords and add shift vector */
844 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
845 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
846 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
847 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
848 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
849 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
850 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
851 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
852 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
854 fix1 = _mm_setzero_ps();
855 fiy1 = _mm_setzero_ps();
856 fiz1 = _mm_setzero_ps();
857 fix2 = _mm_setzero_ps();
858 fiy2 = _mm_setzero_ps();
859 fiz2 = _mm_setzero_ps();
860 fix3 = _mm_setzero_ps();
861 fiy3 = _mm_setzero_ps();
862 fiz3 = _mm_setzero_ps();
864 /* Start inner kernel loop */
865 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
868 /* Get j neighbor index, and coordinate index */
874 j_coord_offsetA = DIM*jnrA;
875 j_coord_offsetB = DIM*jnrB;
876 j_coord_offsetC = DIM*jnrC;
877 j_coord_offsetD = DIM*jnrD;
879 /* load j atom coordinates */
880 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
881 x+j_coord_offsetC,x+j_coord_offsetD,
884 /* Calculate displacement vector */
885 dx10 = _mm_sub_ps(ix1,jx0);
886 dy10 = _mm_sub_ps(iy1,jy0);
887 dz10 = _mm_sub_ps(iz1,jz0);
888 dx20 = _mm_sub_ps(ix2,jx0);
889 dy20 = _mm_sub_ps(iy2,jy0);
890 dz20 = _mm_sub_ps(iz2,jz0);
891 dx30 = _mm_sub_ps(ix3,jx0);
892 dy30 = _mm_sub_ps(iy3,jy0);
893 dz30 = _mm_sub_ps(iz3,jz0);
895 /* Calculate squared distance and things based on it */
896 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
897 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
898 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
900 rinv10 = gmx_mm_invsqrt_ps(rsq10);
901 rinv20 = gmx_mm_invsqrt_ps(rsq20);
902 rinv30 = gmx_mm_invsqrt_ps(rsq30);
904 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
905 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
906 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
908 /* Load parameters for j particles */
909 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
910 charge+jnrC+0,charge+jnrD+0);
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 if (gmx_mm_any_lt(rsq10,rcutoff2))
919 r10 = _mm_mul_ps(rsq10,rinv10);
921 /* Compute parameters for interactions between i and j atoms */
922 qq10 = _mm_mul_ps(iq1,jq0);
924 /* EWALD ELECTROSTATICS */
926 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
927 ewrt = _mm_mul_ps(r10,ewtabscale);
928 ewitab = _mm_cvttps_epi32(ewrt);
929 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
930 ewitab = _mm_slli_epi32(ewitab,2);
931 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
932 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
933 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
934 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
935 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
936 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
937 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
938 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
939 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
941 d = _mm_sub_ps(r10,rswitch);
942 d = _mm_max_ps(d,_mm_setzero_ps());
943 d2 = _mm_mul_ps(d,d);
944 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)))))));
946 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
948 /* Evaluate switch function */
949 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
950 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
951 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
955 fscal = _mm_and_ps(fscal,cutoff_mask);
957 /* Calculate temporary vectorial force */
958 tx = _mm_mul_ps(fscal,dx10);
959 ty = _mm_mul_ps(fscal,dy10);
960 tz = _mm_mul_ps(fscal,dz10);
962 /* Update vectorial force */
963 fix1 = _mm_add_ps(fix1,tx);
964 fiy1 = _mm_add_ps(fiy1,ty);
965 fiz1 = _mm_add_ps(fiz1,tz);
967 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
968 f+j_coord_offsetC,f+j_coord_offsetD,
973 /**************************
974 * CALCULATE INTERACTIONS *
975 **************************/
977 if (gmx_mm_any_lt(rsq20,rcutoff2))
980 r20 = _mm_mul_ps(rsq20,rinv20);
982 /* Compute parameters for interactions between i and j atoms */
983 qq20 = _mm_mul_ps(iq2,jq0);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _mm_mul_ps(r20,ewtabscale);
989 ewitab = _mm_cvttps_epi32(ewrt);
990 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
991 ewitab = _mm_slli_epi32(ewitab,2);
992 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
993 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
994 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
995 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
996 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
997 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
998 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
999 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1000 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1002 d = _mm_sub_ps(r20,rswitch);
1003 d = _mm_max_ps(d,_mm_setzero_ps());
1004 d2 = _mm_mul_ps(d,d);
1005 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)))))));
1007 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1009 /* Evaluate switch function */
1010 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1011 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1012 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1016 fscal = _mm_and_ps(fscal,cutoff_mask);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_ps(fscal,dx20);
1020 ty = _mm_mul_ps(fscal,dy20);
1021 tz = _mm_mul_ps(fscal,dz20);
1023 /* Update vectorial force */
1024 fix2 = _mm_add_ps(fix2,tx);
1025 fiy2 = _mm_add_ps(fiy2,ty);
1026 fiz2 = _mm_add_ps(fiz2,tz);
1028 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1029 f+j_coord_offsetC,f+j_coord_offsetD,
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq30,rcutoff2))
1041 r30 = _mm_mul_ps(rsq30,rinv30);
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq30 = _mm_mul_ps(iq3,jq0);
1046 /* EWALD ELECTROSTATICS */
1048 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049 ewrt = _mm_mul_ps(r30,ewtabscale);
1050 ewitab = _mm_cvttps_epi32(ewrt);
1051 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1052 ewitab = _mm_slli_epi32(ewitab,2);
1053 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1054 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1055 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1056 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1057 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1058 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1059 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1060 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1061 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1063 d = _mm_sub_ps(r30,rswitch);
1064 d = _mm_max_ps(d,_mm_setzero_ps());
1065 d2 = _mm_mul_ps(d,d);
1066 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)))))));
1068 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1070 /* Evaluate switch function */
1071 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1072 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1073 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1077 fscal = _mm_and_ps(fscal,cutoff_mask);
1079 /* Calculate temporary vectorial force */
1080 tx = _mm_mul_ps(fscal,dx30);
1081 ty = _mm_mul_ps(fscal,dy30);
1082 tz = _mm_mul_ps(fscal,dz30);
1084 /* Update vectorial force */
1085 fix3 = _mm_add_ps(fix3,tx);
1086 fiy3 = _mm_add_ps(fiy3,ty);
1087 fiz3 = _mm_add_ps(fiz3,tz);
1089 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1090 f+j_coord_offsetC,f+j_coord_offsetD,
1095 /* Inner loop uses 186 flops */
1098 if(jidx<j_index_end)
1101 /* Get j neighbor index, and coordinate index */
1103 jnrB = jjnr[jidx+1];
1104 jnrC = jjnr[jidx+2];
1105 jnrD = jjnr[jidx+3];
1107 /* Sign of each element will be negative for non-real atoms.
1108 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1109 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1111 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1112 jnrA = (jnrA>=0) ? jnrA : 0;
1113 jnrB = (jnrB>=0) ? jnrB : 0;
1114 jnrC = (jnrC>=0) ? jnrC : 0;
1115 jnrD = (jnrD>=0) ? jnrD : 0;
1117 j_coord_offsetA = DIM*jnrA;
1118 j_coord_offsetB = DIM*jnrB;
1119 j_coord_offsetC = DIM*jnrC;
1120 j_coord_offsetD = DIM*jnrD;
1122 /* load j atom coordinates */
1123 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1124 x+j_coord_offsetC,x+j_coord_offsetD,
1127 /* Calculate displacement vector */
1128 dx10 = _mm_sub_ps(ix1,jx0);
1129 dy10 = _mm_sub_ps(iy1,jy0);
1130 dz10 = _mm_sub_ps(iz1,jz0);
1131 dx20 = _mm_sub_ps(ix2,jx0);
1132 dy20 = _mm_sub_ps(iy2,jy0);
1133 dz20 = _mm_sub_ps(iz2,jz0);
1134 dx30 = _mm_sub_ps(ix3,jx0);
1135 dy30 = _mm_sub_ps(iy3,jy0);
1136 dz30 = _mm_sub_ps(iz3,jz0);
1138 /* Calculate squared distance and things based on it */
1139 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1140 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1141 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1143 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1144 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1145 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1147 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1148 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1149 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1151 /* Load parameters for j particles */
1152 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1153 charge+jnrC+0,charge+jnrD+0);
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 if (gmx_mm_any_lt(rsq10,rcutoff2))
1162 r10 = _mm_mul_ps(rsq10,rinv10);
1163 r10 = _mm_andnot_ps(dummy_mask,r10);
1165 /* Compute parameters for interactions between i and j atoms */
1166 qq10 = _mm_mul_ps(iq1,jq0);
1168 /* EWALD ELECTROSTATICS */
1170 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1171 ewrt = _mm_mul_ps(r10,ewtabscale);
1172 ewitab = _mm_cvttps_epi32(ewrt);
1173 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1174 ewitab = _mm_slli_epi32(ewitab,2);
1175 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1176 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1177 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1178 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1179 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1180 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1181 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1182 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1183 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1185 d = _mm_sub_ps(r10,rswitch);
1186 d = _mm_max_ps(d,_mm_setzero_ps());
1187 d2 = _mm_mul_ps(d,d);
1188 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)))))));
1190 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1192 /* Evaluate switch function */
1193 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1194 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1195 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1199 fscal = _mm_and_ps(fscal,cutoff_mask);
1201 fscal = _mm_andnot_ps(dummy_mask,fscal);
1203 /* Calculate temporary vectorial force */
1204 tx = _mm_mul_ps(fscal,dx10);
1205 ty = _mm_mul_ps(fscal,dy10);
1206 tz = _mm_mul_ps(fscal,dz10);
1208 /* Update vectorial force */
1209 fix1 = _mm_add_ps(fix1,tx);
1210 fiy1 = _mm_add_ps(fiy1,ty);
1211 fiz1 = _mm_add_ps(fiz1,tz);
1213 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1214 f+j_coord_offsetC,f+j_coord_offsetD,
1219 /**************************
1220 * CALCULATE INTERACTIONS *
1221 **************************/
1223 if (gmx_mm_any_lt(rsq20,rcutoff2))
1226 r20 = _mm_mul_ps(rsq20,rinv20);
1227 r20 = _mm_andnot_ps(dummy_mask,r20);
1229 /* Compute parameters for interactions between i and j atoms */
1230 qq20 = _mm_mul_ps(iq2,jq0);
1232 /* EWALD ELECTROSTATICS */
1234 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1235 ewrt = _mm_mul_ps(r20,ewtabscale);
1236 ewitab = _mm_cvttps_epi32(ewrt);
1237 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1238 ewitab = _mm_slli_epi32(ewitab,2);
1239 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1240 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1241 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1242 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1243 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1244 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1245 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1246 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1247 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1249 d = _mm_sub_ps(r20,rswitch);
1250 d = _mm_max_ps(d,_mm_setzero_ps());
1251 d2 = _mm_mul_ps(d,d);
1252 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)))))));
1254 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1256 /* Evaluate switch function */
1257 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1258 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1259 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1263 fscal = _mm_and_ps(fscal,cutoff_mask);
1265 fscal = _mm_andnot_ps(dummy_mask,fscal);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm_mul_ps(fscal,dx20);
1269 ty = _mm_mul_ps(fscal,dy20);
1270 tz = _mm_mul_ps(fscal,dz20);
1272 /* Update vectorial force */
1273 fix2 = _mm_add_ps(fix2,tx);
1274 fiy2 = _mm_add_ps(fiy2,ty);
1275 fiz2 = _mm_add_ps(fiz2,tz);
1277 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1278 f+j_coord_offsetC,f+j_coord_offsetD,
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1287 if (gmx_mm_any_lt(rsq30,rcutoff2))
1290 r30 = _mm_mul_ps(rsq30,rinv30);
1291 r30 = _mm_andnot_ps(dummy_mask,r30);
1293 /* Compute parameters for interactions between i and j atoms */
1294 qq30 = _mm_mul_ps(iq3,jq0);
1296 /* EWALD ELECTROSTATICS */
1298 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1299 ewrt = _mm_mul_ps(r30,ewtabscale);
1300 ewitab = _mm_cvttps_epi32(ewrt);
1301 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1302 ewitab = _mm_slli_epi32(ewitab,2);
1303 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1304 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1305 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1306 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1307 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1308 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1309 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1310 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
1311 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1313 d = _mm_sub_ps(r30,rswitch);
1314 d = _mm_max_ps(d,_mm_setzero_ps());
1315 d2 = _mm_mul_ps(d,d);
1316 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)))))));
1318 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1320 /* Evaluate switch function */
1321 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1322 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv30,_mm_mul_ps(velec,dsw)) );
1323 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1327 fscal = _mm_and_ps(fscal,cutoff_mask);
1329 fscal = _mm_andnot_ps(dummy_mask,fscal);
1331 /* Calculate temporary vectorial force */
1332 tx = _mm_mul_ps(fscal,dx30);
1333 ty = _mm_mul_ps(fscal,dy30);
1334 tz = _mm_mul_ps(fscal,dz30);
1336 /* Update vectorial force */
1337 fix3 = _mm_add_ps(fix3,tx);
1338 fiy3 = _mm_add_ps(fiy3,ty);
1339 fiz3 = _mm_add_ps(fiz3,tz);
1341 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1342 f+j_coord_offsetC,f+j_coord_offsetD,
1347 /* Inner loop uses 189 flops */
1350 /* End of innermost loop */
1352 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1353 f+i_coord_offset+DIM,fshift+i_shift_offset);
1355 /* Increment number of inner iterations */
1356 inneriter += j_index_end - j_index_start;
1358 /* Outer loop uses 27 flops */
1361 /* Increment number of outer iterations */
1364 /* Update outer/inner flops */
1366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*27 + inneriter*189);