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_ElecEw_VdwLJ_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwLJ_GeomW3P1_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 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
84 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
86 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
88 __m128 dummy_mask,cutoff_mask;
89 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
90 __m128 one = _mm_set1_ps(1.0);
91 __m128 two = _mm_set1_ps(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm_set1_ps(fr->epsfac);
104 charge = mdatoms->chargeA;
105 nvdwtype = fr->ntype;
107 vdwtype = mdatoms->typeA;
109 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
110 ewtab = fr->ic->tabq_coul_FDV0;
111 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
112 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
117 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
118 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
121 /* Avoid stupid compiler warnings */
122 jnrA = jnrB = jnrC = jnrD = 0;
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
136 shX = shiftvec[i_shift_offset+XX];
137 shY = shiftvec[i_shift_offset+YY];
138 shZ = shiftvec[i_shift_offset+ZZ];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
150 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
151 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
152 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
153 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
154 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
155 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
156 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
157 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_ps();
171 vvdwsum = _mm_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
185 j_coord_offsetC = DIM*jnrC;
186 j_coord_offsetD = DIM*jnrD;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
190 x+j_coord_offsetC,x+j_coord_offsetD,
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_ps(ix0,jx0);
195 dy00 = _mm_sub_ps(iy0,jy0);
196 dz00 = _mm_sub_ps(iz0,jz0);
197 dx10 = _mm_sub_ps(ix1,jx0);
198 dy10 = _mm_sub_ps(iy1,jy0);
199 dz10 = _mm_sub_ps(iz1,jz0);
200 dx20 = _mm_sub_ps(ix2,jx0);
201 dy20 = _mm_sub_ps(iy2,jy0);
202 dz20 = _mm_sub_ps(iz2,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
206 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
207 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
209 rinv00 = gmx_mm_invsqrt_ps(rsq00);
210 rinv10 = gmx_mm_invsqrt_ps(rsq10);
211 rinv20 = gmx_mm_invsqrt_ps(rsq20);
213 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
214 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
215 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0);
220 vdwjidx0A = 2*vdwtype[jnrA+0];
221 vdwjidx0B = 2*vdwtype[jnrB+0];
222 vdwjidx0C = 2*vdwtype[jnrC+0];
223 vdwjidx0D = 2*vdwtype[jnrD+0];
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 r00 = _mm_mul_ps(rsq00,rinv00);
231 /* Compute parameters for interactions between i and j atoms */
232 qq00 = _mm_mul_ps(iq0,jq0);
233 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
234 vdwparam+vdwioffset0+vdwjidx0B,
235 vdwparam+vdwioffset0+vdwjidx0C,
236 vdwparam+vdwioffset0+vdwjidx0D,
239 /* EWALD ELECTROSTATICS */
241 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
242 ewrt = _mm_mul_ps(r00,ewtabscale);
243 ewitab = _mm_cvttps_epi32(ewrt);
244 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
245 ewitab = _mm_slli_epi32(ewitab,2);
246 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
247 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
248 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
249 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
250 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
251 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
252 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
253 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
254 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
256 /* LENNARD-JONES DISPERSION/REPULSION */
258 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
259 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
260 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
261 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
262 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
264 /* Update potential sum for this i atom from the interaction with this j atom. */
265 velecsum = _mm_add_ps(velecsum,velec);
266 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
268 fscal = _mm_add_ps(felec,fvdw);
270 /* Calculate temporary vectorial force */
271 tx = _mm_mul_ps(fscal,dx00);
272 ty = _mm_mul_ps(fscal,dy00);
273 tz = _mm_mul_ps(fscal,dz00);
275 /* Update vectorial force */
276 fix0 = _mm_add_ps(fix0,tx);
277 fiy0 = _mm_add_ps(fiy0,ty);
278 fiz0 = _mm_add_ps(fiz0,tz);
280 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
281 f+j_coord_offsetC,f+j_coord_offsetD,
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 r10 = _mm_mul_ps(rsq10,rinv10);
290 /* Compute parameters for interactions between i and j atoms */
291 qq10 = _mm_mul_ps(iq1,jq0);
293 /* EWALD ELECTROSTATICS */
295 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
296 ewrt = _mm_mul_ps(r10,ewtabscale);
297 ewitab = _mm_cvttps_epi32(ewrt);
298 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
299 ewitab = _mm_slli_epi32(ewitab,2);
300 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
301 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
302 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
303 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
304 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
305 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
306 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
307 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
308 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_ps(velecsum,velec);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_ps(fscal,dx10);
317 ty = _mm_mul_ps(fscal,dy10);
318 tz = _mm_mul_ps(fscal,dz10);
320 /* Update vectorial force */
321 fix1 = _mm_add_ps(fix1,tx);
322 fiy1 = _mm_add_ps(fiy1,ty);
323 fiz1 = _mm_add_ps(fiz1,tz);
325 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
326 f+j_coord_offsetC,f+j_coord_offsetD,
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 r20 = _mm_mul_ps(rsq20,rinv20);
335 /* Compute parameters for interactions between i and j atoms */
336 qq20 = _mm_mul_ps(iq2,jq0);
338 /* EWALD ELECTROSTATICS */
340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
341 ewrt = _mm_mul_ps(r20,ewtabscale);
342 ewitab = _mm_cvttps_epi32(ewrt);
343 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
344 ewitab = _mm_slli_epi32(ewitab,2);
345 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
346 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
347 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
348 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
349 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
350 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
351 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
352 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
353 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_ps(velecsum,velec);
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 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
371 f+j_coord_offsetC,f+j_coord_offsetD,
374 /* Inner loop uses 135 flops */
380 /* Get j neighbor index, and coordinate index */
386 /* Sign of each element will be negative for non-real atoms.
387 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
388 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
390 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
391 jnrA = (jnrA>=0) ? jnrA : 0;
392 jnrB = (jnrB>=0) ? jnrB : 0;
393 jnrC = (jnrC>=0) ? jnrC : 0;
394 jnrD = (jnrD>=0) ? jnrD : 0;
396 j_coord_offsetA = DIM*jnrA;
397 j_coord_offsetB = DIM*jnrB;
398 j_coord_offsetC = DIM*jnrC;
399 j_coord_offsetD = DIM*jnrD;
401 /* load j atom coordinates */
402 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
403 x+j_coord_offsetC,x+j_coord_offsetD,
406 /* Calculate displacement vector */
407 dx00 = _mm_sub_ps(ix0,jx0);
408 dy00 = _mm_sub_ps(iy0,jy0);
409 dz00 = _mm_sub_ps(iz0,jz0);
410 dx10 = _mm_sub_ps(ix1,jx0);
411 dy10 = _mm_sub_ps(iy1,jy0);
412 dz10 = _mm_sub_ps(iz1,jz0);
413 dx20 = _mm_sub_ps(ix2,jx0);
414 dy20 = _mm_sub_ps(iy2,jy0);
415 dz20 = _mm_sub_ps(iz2,jz0);
417 /* Calculate squared distance and things based on it */
418 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
419 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
420 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
422 rinv00 = gmx_mm_invsqrt_ps(rsq00);
423 rinv10 = gmx_mm_invsqrt_ps(rsq10);
424 rinv20 = gmx_mm_invsqrt_ps(rsq20);
426 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
427 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
428 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
430 /* Load parameters for j particles */
431 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
432 charge+jnrC+0,charge+jnrD+0);
433 vdwjidx0A = 2*vdwtype[jnrA+0];
434 vdwjidx0B = 2*vdwtype[jnrB+0];
435 vdwjidx0C = 2*vdwtype[jnrC+0];
436 vdwjidx0D = 2*vdwtype[jnrD+0];
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 r00 = _mm_mul_ps(rsq00,rinv00);
443 r00 = _mm_andnot_ps(dummy_mask,r00);
445 /* Compute parameters for interactions between i and j atoms */
446 qq00 = _mm_mul_ps(iq0,jq0);
447 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
448 vdwparam+vdwioffset0+vdwjidx0B,
449 vdwparam+vdwioffset0+vdwjidx0C,
450 vdwparam+vdwioffset0+vdwjidx0D,
453 /* EWALD ELECTROSTATICS */
455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
456 ewrt = _mm_mul_ps(r00,ewtabscale);
457 ewitab = _mm_cvttps_epi32(ewrt);
458 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
459 ewitab = _mm_slli_epi32(ewitab,2);
460 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
461 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
462 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
463 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
464 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
465 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
466 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
467 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
468 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
470 /* LENNARD-JONES DISPERSION/REPULSION */
472 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
473 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
474 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
475 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
476 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velec = _mm_andnot_ps(dummy_mask,velec);
480 velecsum = _mm_add_ps(velecsum,velec);
481 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
482 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
484 fscal = _mm_add_ps(felec,fvdw);
486 fscal = _mm_andnot_ps(dummy_mask,fscal);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_ps(fscal,dx00);
490 ty = _mm_mul_ps(fscal,dy00);
491 tz = _mm_mul_ps(fscal,dz00);
493 /* Update vectorial force */
494 fix0 = _mm_add_ps(fix0,tx);
495 fiy0 = _mm_add_ps(fiy0,ty);
496 fiz0 = _mm_add_ps(fiz0,tz);
498 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
499 f+j_coord_offsetC,f+j_coord_offsetD,
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 r10 = _mm_mul_ps(rsq10,rinv10);
507 r10 = _mm_andnot_ps(dummy_mask,r10);
509 /* Compute parameters for interactions between i and j atoms */
510 qq10 = _mm_mul_ps(iq1,jq0);
512 /* EWALD ELECTROSTATICS */
514 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
515 ewrt = _mm_mul_ps(r10,ewtabscale);
516 ewitab = _mm_cvttps_epi32(ewrt);
517 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
518 ewitab = _mm_slli_epi32(ewitab,2);
519 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
520 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
521 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
522 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
523 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
524 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
525 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
526 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
527 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_andnot_ps(dummy_mask,velec);
531 velecsum = _mm_add_ps(velecsum,velec);
535 fscal = _mm_andnot_ps(dummy_mask,fscal);
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_ps(fscal,dx10);
539 ty = _mm_mul_ps(fscal,dy10);
540 tz = _mm_mul_ps(fscal,dz10);
542 /* Update vectorial force */
543 fix1 = _mm_add_ps(fix1,tx);
544 fiy1 = _mm_add_ps(fiy1,ty);
545 fiz1 = _mm_add_ps(fiz1,tz);
547 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
548 f+j_coord_offsetC,f+j_coord_offsetD,
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 r20 = _mm_mul_ps(rsq20,rinv20);
556 r20 = _mm_andnot_ps(dummy_mask,r20);
558 /* Compute parameters for interactions between i and j atoms */
559 qq20 = _mm_mul_ps(iq2,jq0);
561 /* EWALD ELECTROSTATICS */
563 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
564 ewrt = _mm_mul_ps(r20,ewtabscale);
565 ewitab = _mm_cvttps_epi32(ewrt);
566 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
567 ewitab = _mm_slli_epi32(ewitab,2);
568 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
569 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
570 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
571 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
572 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
573 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
574 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
575 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
576 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velec = _mm_andnot_ps(dummy_mask,velec);
580 velecsum = _mm_add_ps(velecsum,velec);
584 fscal = _mm_andnot_ps(dummy_mask,fscal);
586 /* Calculate temporary vectorial force */
587 tx = _mm_mul_ps(fscal,dx20);
588 ty = _mm_mul_ps(fscal,dy20);
589 tz = _mm_mul_ps(fscal,dz20);
591 /* Update vectorial force */
592 fix2 = _mm_add_ps(fix2,tx);
593 fiy2 = _mm_add_ps(fiy2,ty);
594 fiz2 = _mm_add_ps(fiz2,tz);
596 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
597 f+j_coord_offsetC,f+j_coord_offsetD,
600 /* Inner loop uses 138 flops */
603 /* End of innermost loop */
605 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
606 f+i_coord_offset,fshift+i_shift_offset);
609 /* Update potential energies */
610 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
611 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
613 /* Increment number of inner iterations */
614 inneriter += j_index_end - j_index_start;
616 /* Outer loop uses 29 flops */
619 /* Increment number of outer iterations */
622 /* Update outer/inner flops */
624 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*29 + inneriter*138);
627 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_single
628 * Electrostatics interaction: Ewald
629 * VdW interaction: LennardJones
630 * Geometry: Water3-Particle
631 * Calculate force/pot: Force
634 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_single
635 (t_nblist * gmx_restrict nlist,
636 rvec * gmx_restrict xx,
637 rvec * gmx_restrict ff,
638 t_forcerec * gmx_restrict fr,
639 t_mdatoms * gmx_restrict mdatoms,
640 nb_kernel_data_t * gmx_restrict kernel_data,
641 t_nrnb * gmx_restrict nrnb)
643 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
644 * just 0 for non-waters.
645 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
646 * jnr indices corresponding to data put in the four positions in the SIMD register.
648 int i_shift_offset,i_coord_offset,outeriter,inneriter;
649 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
650 int jnrA,jnrB,jnrC,jnrD;
651 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
652 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
653 real shX,shY,shZ,rcutoff_scalar;
654 real *shiftvec,*fshift,*x,*f;
655 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
657 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
659 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
661 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
662 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
663 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
664 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
665 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
666 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
667 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
670 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
673 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
674 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
676 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
678 __m128 dummy_mask,cutoff_mask;
679 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
680 __m128 one = _mm_set1_ps(1.0);
681 __m128 two = _mm_set1_ps(2.0);
687 jindex = nlist->jindex;
689 shiftidx = nlist->shift;
691 shiftvec = fr->shift_vec[0];
692 fshift = fr->fshift[0];
693 facel = _mm_set1_ps(fr->epsfac);
694 charge = mdatoms->chargeA;
695 nvdwtype = fr->ntype;
697 vdwtype = mdatoms->typeA;
699 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
700 ewtab = fr->ic->tabq_coul_F;
701 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
702 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
704 /* Setup water-specific parameters */
705 inr = nlist->iinr[0];
706 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
707 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
708 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
709 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
711 /* Avoid stupid compiler warnings */
712 jnrA = jnrB = jnrC = jnrD = 0;
721 /* Start outer loop over neighborlists */
722 for(iidx=0; iidx<nri; iidx++)
724 /* Load shift vector for this list */
725 i_shift_offset = DIM*shiftidx[iidx];
726 shX = shiftvec[i_shift_offset+XX];
727 shY = shiftvec[i_shift_offset+YY];
728 shZ = shiftvec[i_shift_offset+ZZ];
730 /* Load limits for loop over neighbors */
731 j_index_start = jindex[iidx];
732 j_index_end = jindex[iidx+1];
734 /* Get outer coordinate index */
736 i_coord_offset = DIM*inr;
738 /* Load i particle coords and add shift vector */
739 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
740 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
741 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
742 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
743 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
744 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
745 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
746 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
747 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
749 fix0 = _mm_setzero_ps();
750 fiy0 = _mm_setzero_ps();
751 fiz0 = _mm_setzero_ps();
752 fix1 = _mm_setzero_ps();
753 fiy1 = _mm_setzero_ps();
754 fiz1 = _mm_setzero_ps();
755 fix2 = _mm_setzero_ps();
756 fiy2 = _mm_setzero_ps();
757 fiz2 = _mm_setzero_ps();
759 /* Start inner kernel loop */
760 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
763 /* Get j neighbor index, and coordinate index */
769 j_coord_offsetA = DIM*jnrA;
770 j_coord_offsetB = DIM*jnrB;
771 j_coord_offsetC = DIM*jnrC;
772 j_coord_offsetD = DIM*jnrD;
774 /* load j atom coordinates */
775 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
776 x+j_coord_offsetC,x+j_coord_offsetD,
779 /* Calculate displacement vector */
780 dx00 = _mm_sub_ps(ix0,jx0);
781 dy00 = _mm_sub_ps(iy0,jy0);
782 dz00 = _mm_sub_ps(iz0,jz0);
783 dx10 = _mm_sub_ps(ix1,jx0);
784 dy10 = _mm_sub_ps(iy1,jy0);
785 dz10 = _mm_sub_ps(iz1,jz0);
786 dx20 = _mm_sub_ps(ix2,jx0);
787 dy20 = _mm_sub_ps(iy2,jy0);
788 dz20 = _mm_sub_ps(iz2,jz0);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
792 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
793 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
795 rinv00 = gmx_mm_invsqrt_ps(rsq00);
796 rinv10 = gmx_mm_invsqrt_ps(rsq10);
797 rinv20 = gmx_mm_invsqrt_ps(rsq20);
799 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
800 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
801 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
803 /* Load parameters for j particles */
804 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
805 charge+jnrC+0,charge+jnrD+0);
806 vdwjidx0A = 2*vdwtype[jnrA+0];
807 vdwjidx0B = 2*vdwtype[jnrB+0];
808 vdwjidx0C = 2*vdwtype[jnrC+0];
809 vdwjidx0D = 2*vdwtype[jnrD+0];
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 r00 = _mm_mul_ps(rsq00,rinv00);
817 /* Compute parameters for interactions between i and j atoms */
818 qq00 = _mm_mul_ps(iq0,jq0);
819 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
820 vdwparam+vdwioffset0+vdwjidx0B,
821 vdwparam+vdwioffset0+vdwjidx0C,
822 vdwparam+vdwioffset0+vdwjidx0D,
825 /* EWALD ELECTROSTATICS */
827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
828 ewrt = _mm_mul_ps(r00,ewtabscale);
829 ewitab = _mm_cvttps_epi32(ewrt);
830 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
831 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
832 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
834 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
835 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
837 /* LENNARD-JONES DISPERSION/REPULSION */
839 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
840 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
842 fscal = _mm_add_ps(felec,fvdw);
844 /* Calculate temporary vectorial force */
845 tx = _mm_mul_ps(fscal,dx00);
846 ty = _mm_mul_ps(fscal,dy00);
847 tz = _mm_mul_ps(fscal,dz00);
849 /* Update vectorial force */
850 fix0 = _mm_add_ps(fix0,tx);
851 fiy0 = _mm_add_ps(fiy0,ty);
852 fiz0 = _mm_add_ps(fiz0,tz);
854 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
855 f+j_coord_offsetC,f+j_coord_offsetD,
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 r10 = _mm_mul_ps(rsq10,rinv10);
864 /* Compute parameters for interactions between i and j atoms */
865 qq10 = _mm_mul_ps(iq1,jq0);
867 /* EWALD ELECTROSTATICS */
869 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
870 ewrt = _mm_mul_ps(r10,ewtabscale);
871 ewitab = _mm_cvttps_epi32(ewrt);
872 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
873 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
874 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
876 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
877 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
881 /* Calculate temporary vectorial force */
882 tx = _mm_mul_ps(fscal,dx10);
883 ty = _mm_mul_ps(fscal,dy10);
884 tz = _mm_mul_ps(fscal,dz10);
886 /* Update vectorial force */
887 fix1 = _mm_add_ps(fix1,tx);
888 fiy1 = _mm_add_ps(fiy1,ty);
889 fiz1 = _mm_add_ps(fiz1,tz);
891 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
892 f+j_coord_offsetC,f+j_coord_offsetD,
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 r20 = _mm_mul_ps(rsq20,rinv20);
901 /* Compute parameters for interactions between i and j atoms */
902 qq20 = _mm_mul_ps(iq2,jq0);
904 /* EWALD ELECTROSTATICS */
906 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
907 ewrt = _mm_mul_ps(r20,ewtabscale);
908 ewitab = _mm_cvttps_epi32(ewrt);
909 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
910 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
911 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
913 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
914 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
918 /* Calculate temporary vectorial force */
919 tx = _mm_mul_ps(fscal,dx20);
920 ty = _mm_mul_ps(fscal,dy20);
921 tz = _mm_mul_ps(fscal,dz20);
923 /* Update vectorial force */
924 fix2 = _mm_add_ps(fix2,tx);
925 fiy2 = _mm_add_ps(fiy2,ty);
926 fiz2 = _mm_add_ps(fiz2,tz);
928 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
929 f+j_coord_offsetC,f+j_coord_offsetD,
932 /* Inner loop uses 115 flops */
938 /* Get j neighbor index, and coordinate index */
944 /* Sign of each element will be negative for non-real atoms.
945 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
946 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
948 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
949 jnrA = (jnrA>=0) ? jnrA : 0;
950 jnrB = (jnrB>=0) ? jnrB : 0;
951 jnrC = (jnrC>=0) ? jnrC : 0;
952 jnrD = (jnrD>=0) ? jnrD : 0;
954 j_coord_offsetA = DIM*jnrA;
955 j_coord_offsetB = DIM*jnrB;
956 j_coord_offsetC = DIM*jnrC;
957 j_coord_offsetD = DIM*jnrD;
959 /* load j atom coordinates */
960 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
961 x+j_coord_offsetC,x+j_coord_offsetD,
964 /* Calculate displacement vector */
965 dx00 = _mm_sub_ps(ix0,jx0);
966 dy00 = _mm_sub_ps(iy0,jy0);
967 dz00 = _mm_sub_ps(iz0,jz0);
968 dx10 = _mm_sub_ps(ix1,jx0);
969 dy10 = _mm_sub_ps(iy1,jy0);
970 dz10 = _mm_sub_ps(iz1,jz0);
971 dx20 = _mm_sub_ps(ix2,jx0);
972 dy20 = _mm_sub_ps(iy2,jy0);
973 dz20 = _mm_sub_ps(iz2,jz0);
975 /* Calculate squared distance and things based on it */
976 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
977 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
978 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
980 rinv00 = gmx_mm_invsqrt_ps(rsq00);
981 rinv10 = gmx_mm_invsqrt_ps(rsq10);
982 rinv20 = gmx_mm_invsqrt_ps(rsq20);
984 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
985 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
986 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
988 /* Load parameters for j particles */
989 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
990 charge+jnrC+0,charge+jnrD+0);
991 vdwjidx0A = 2*vdwtype[jnrA+0];
992 vdwjidx0B = 2*vdwtype[jnrB+0];
993 vdwjidx0C = 2*vdwtype[jnrC+0];
994 vdwjidx0D = 2*vdwtype[jnrD+0];
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 r00 = _mm_mul_ps(rsq00,rinv00);
1001 r00 = _mm_andnot_ps(dummy_mask,r00);
1003 /* Compute parameters for interactions between i and j atoms */
1004 qq00 = _mm_mul_ps(iq0,jq0);
1005 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1006 vdwparam+vdwioffset0+vdwjidx0B,
1007 vdwparam+vdwioffset0+vdwjidx0C,
1008 vdwparam+vdwioffset0+vdwjidx0D,
1011 /* EWALD ELECTROSTATICS */
1013 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014 ewrt = _mm_mul_ps(r00,ewtabscale);
1015 ewitab = _mm_cvttps_epi32(ewrt);
1016 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1017 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1018 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1020 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1021 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1023 /* LENNARD-JONES DISPERSION/REPULSION */
1025 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1026 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1028 fscal = _mm_add_ps(felec,fvdw);
1030 fscal = _mm_andnot_ps(dummy_mask,fscal);
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_ps(fscal,dx00);
1034 ty = _mm_mul_ps(fscal,dy00);
1035 tz = _mm_mul_ps(fscal,dz00);
1037 /* Update vectorial force */
1038 fix0 = _mm_add_ps(fix0,tx);
1039 fiy0 = _mm_add_ps(fiy0,ty);
1040 fiz0 = _mm_add_ps(fiz0,tz);
1042 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1043 f+j_coord_offsetC,f+j_coord_offsetD,
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 r10 = _mm_mul_ps(rsq10,rinv10);
1051 r10 = _mm_andnot_ps(dummy_mask,r10);
1053 /* Compute parameters for interactions between i and j atoms */
1054 qq10 = _mm_mul_ps(iq1,jq0);
1056 /* EWALD ELECTROSTATICS */
1058 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1059 ewrt = _mm_mul_ps(r10,ewtabscale);
1060 ewitab = _mm_cvttps_epi32(ewrt);
1061 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1062 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1063 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1065 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1066 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1070 fscal = _mm_andnot_ps(dummy_mask,fscal);
1072 /* Calculate temporary vectorial force */
1073 tx = _mm_mul_ps(fscal,dx10);
1074 ty = _mm_mul_ps(fscal,dy10);
1075 tz = _mm_mul_ps(fscal,dz10);
1077 /* Update vectorial force */
1078 fix1 = _mm_add_ps(fix1,tx);
1079 fiy1 = _mm_add_ps(fiy1,ty);
1080 fiz1 = _mm_add_ps(fiz1,tz);
1082 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1083 f+j_coord_offsetC,f+j_coord_offsetD,
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 r20 = _mm_mul_ps(rsq20,rinv20);
1091 r20 = _mm_andnot_ps(dummy_mask,r20);
1093 /* Compute parameters for interactions between i and j atoms */
1094 qq20 = _mm_mul_ps(iq2,jq0);
1096 /* EWALD ELECTROSTATICS */
1098 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1099 ewrt = _mm_mul_ps(r20,ewtabscale);
1100 ewitab = _mm_cvttps_epi32(ewrt);
1101 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1102 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1103 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1105 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1106 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1110 fscal = _mm_andnot_ps(dummy_mask,fscal);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_ps(fscal,dx20);
1114 ty = _mm_mul_ps(fscal,dy20);
1115 tz = _mm_mul_ps(fscal,dz20);
1117 /* Update vectorial force */
1118 fix2 = _mm_add_ps(fix2,tx);
1119 fiy2 = _mm_add_ps(fiy2,ty);
1120 fiz2 = _mm_add_ps(fiz2,tz);
1122 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1123 f+j_coord_offsetC,f+j_coord_offsetD,
1126 /* Inner loop uses 118 flops */
1129 /* End of innermost loop */
1131 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1132 f+i_coord_offset,fshift+i_shift_offset);
1134 /* Increment number of inner iterations */
1135 inneriter += j_index_end - j_index_start;
1137 /* Outer loop uses 27 flops */
1140 /* Increment number of outer iterations */
1143 /* Update outer/inner flops */
1145 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*27 + inneriter*118);