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_ElecCSTab_VdwCSTab_GeomW4P1_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_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 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;
73 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
75 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 vftab = kernel_data->table_elec_vdw->data;
114 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
119 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
120 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
121 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
123 /* Avoid stupid compiler warnings */
124 jnrA = jnrB = jnrC = jnrD = 0;
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
138 shX = shiftvec[i_shift_offset+XX];
139 shY = shiftvec[i_shift_offset+YY];
140 shZ = shiftvec[i_shift_offset+ZZ];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
152 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
153 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
154 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
155 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
156 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
157 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
158 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
159 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
160 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
161 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
162 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
164 fix0 = _mm_setzero_ps();
165 fiy0 = _mm_setzero_ps();
166 fiz0 = _mm_setzero_ps();
167 fix1 = _mm_setzero_ps();
168 fiy1 = _mm_setzero_ps();
169 fiz1 = _mm_setzero_ps();
170 fix2 = _mm_setzero_ps();
171 fiy2 = _mm_setzero_ps();
172 fiz2 = _mm_setzero_ps();
173 fix3 = _mm_setzero_ps();
174 fiy3 = _mm_setzero_ps();
175 fiz3 = _mm_setzero_ps();
177 /* Reset potential sums */
178 velecsum = _mm_setzero_ps();
179 vvdwsum = _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 dx00 = _mm_sub_ps(ix0,jx0);
203 dy00 = _mm_sub_ps(iy0,jy0);
204 dz00 = _mm_sub_ps(iz0,jz0);
205 dx10 = _mm_sub_ps(ix1,jx0);
206 dy10 = _mm_sub_ps(iy1,jy0);
207 dz10 = _mm_sub_ps(iz1,jz0);
208 dx20 = _mm_sub_ps(ix2,jx0);
209 dy20 = _mm_sub_ps(iy2,jy0);
210 dz20 = _mm_sub_ps(iz2,jz0);
211 dx30 = _mm_sub_ps(ix3,jx0);
212 dy30 = _mm_sub_ps(iy3,jy0);
213 dz30 = _mm_sub_ps(iz3,jz0);
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
217 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
218 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
219 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
221 rinv00 = gmx_mm_invsqrt_ps(rsq00);
222 rinv10 = gmx_mm_invsqrt_ps(rsq10);
223 rinv20 = gmx_mm_invsqrt_ps(rsq20);
224 rinv30 = gmx_mm_invsqrt_ps(rsq30);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
228 charge+jnrC+0,charge+jnrD+0);
229 vdwjidx0A = 2*vdwtype[jnrA+0];
230 vdwjidx0B = 2*vdwtype[jnrB+0];
231 vdwjidx0C = 2*vdwtype[jnrC+0];
232 vdwjidx0D = 2*vdwtype[jnrD+0];
234 /**************************
235 * CALCULATE INTERACTIONS *
236 **************************/
238 r00 = _mm_mul_ps(rsq00,rinv00);
240 /* Compute parameters for interactions between i and j atoms */
241 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,
243 vdwparam+vdwioffset0+vdwjidx0C,
244 vdwparam+vdwioffset0+vdwjidx0D,
247 /* Calculate table index by multiplying r with table scale and truncate to integer */
248 rt = _mm_mul_ps(r00,vftabscale);
249 vfitab = _mm_cvttps_epi32(rt);
250 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
251 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
253 /* CUBIC SPLINE TABLE DISPERSION */
254 vfitab = _mm_add_epi32(vfitab,ifour);
255 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
256 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
257 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
258 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
259 _MM_TRANSPOSE4_PS(Y,F,G,H);
260 Heps = _mm_mul_ps(vfeps,H);
261 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
262 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
263 vvdw6 = _mm_mul_ps(c6_00,VV);
264 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
265 fvdw6 = _mm_mul_ps(c6_00,FF);
267 /* CUBIC SPLINE TABLE REPULSION */
268 vfitab = _mm_add_epi32(vfitab,ifour);
269 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
270 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
271 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
272 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
273 _MM_TRANSPOSE4_PS(Y,F,G,H);
274 Heps = _mm_mul_ps(vfeps,H);
275 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
276 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
277 vvdw12 = _mm_mul_ps(c12_00,VV);
278 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
279 fvdw12 = _mm_mul_ps(c12_00,FF);
280 vvdw = _mm_add_ps(vvdw12,vvdw6);
281 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
283 /* Update potential sum for this i atom from the interaction with this j atom. */
284 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
288 /* Calculate temporary vectorial force */
289 tx = _mm_mul_ps(fscal,dx00);
290 ty = _mm_mul_ps(fscal,dy00);
291 tz = _mm_mul_ps(fscal,dz00);
293 /* Update vectorial force */
294 fix0 = _mm_add_ps(fix0,tx);
295 fiy0 = _mm_add_ps(fiy0,ty);
296 fiz0 = _mm_add_ps(fiz0,tz);
298 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
299 f+j_coord_offsetC,f+j_coord_offsetD,
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r10 = _mm_mul_ps(rsq10,rinv10);
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_ps(iq1,jq0);
311 /* Calculate table index by multiplying r with table scale and truncate to integer */
312 rt = _mm_mul_ps(r10,vftabscale);
313 vfitab = _mm_cvttps_epi32(rt);
314 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
315 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
317 /* CUBIC SPLINE TABLE ELECTROSTATICS */
318 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
319 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
320 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
321 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
322 _MM_TRANSPOSE4_PS(Y,F,G,H);
323 Heps = _mm_mul_ps(vfeps,H);
324 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
325 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
326 velec = _mm_mul_ps(qq10,VV);
327 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
328 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm_add_ps(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm_mul_ps(fscal,dx10);
337 ty = _mm_mul_ps(fscal,dy10);
338 tz = _mm_mul_ps(fscal,dz10);
340 /* Update vectorial force */
341 fix1 = _mm_add_ps(fix1,tx);
342 fiy1 = _mm_add_ps(fiy1,ty);
343 fiz1 = _mm_add_ps(fiz1,tz);
345 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
346 f+j_coord_offsetC,f+j_coord_offsetD,
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r20 = _mm_mul_ps(rsq20,rinv20);
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm_mul_ps(iq2,jq0);
358 /* Calculate table index by multiplying r with table scale and truncate to integer */
359 rt = _mm_mul_ps(r20,vftabscale);
360 vfitab = _mm_cvttps_epi32(rt);
361 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
362 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
364 /* CUBIC SPLINE TABLE ELECTROSTATICS */
365 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
366 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
367 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
368 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
369 _MM_TRANSPOSE4_PS(Y,F,G,H);
370 Heps = _mm_mul_ps(vfeps,H);
371 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
372 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
373 velec = _mm_mul_ps(qq20,VV);
374 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
375 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm_add_ps(velecsum,velec);
382 /* Calculate temporary vectorial force */
383 tx = _mm_mul_ps(fscal,dx20);
384 ty = _mm_mul_ps(fscal,dy20);
385 tz = _mm_mul_ps(fscal,dz20);
387 /* Update vectorial force */
388 fix2 = _mm_add_ps(fix2,tx);
389 fiy2 = _mm_add_ps(fiy2,ty);
390 fiz2 = _mm_add_ps(fiz2,tz);
392 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
393 f+j_coord_offsetC,f+j_coord_offsetD,
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 r30 = _mm_mul_ps(rsq30,rinv30);
402 /* Compute parameters for interactions between i and j atoms */
403 qq30 = _mm_mul_ps(iq3,jq0);
405 /* Calculate table index by multiplying r with table scale and truncate to integer */
406 rt = _mm_mul_ps(r30,vftabscale);
407 vfitab = _mm_cvttps_epi32(rt);
408 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
409 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
411 /* CUBIC SPLINE TABLE ELECTROSTATICS */
412 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
413 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
414 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
415 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
416 _MM_TRANSPOSE4_PS(Y,F,G,H);
417 Heps = _mm_mul_ps(vfeps,H);
418 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
419 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
420 velec = _mm_mul_ps(qq30,VV);
421 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
422 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
424 /* Update potential sum for this i atom from the interaction with this j atom. */
425 velecsum = _mm_add_ps(velecsum,velec);
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_ps(fscal,dx30);
431 ty = _mm_mul_ps(fscal,dy30);
432 tz = _mm_mul_ps(fscal,dz30);
434 /* Update vectorial force */
435 fix3 = _mm_add_ps(fix3,tx);
436 fiy3 = _mm_add_ps(fiy3,ty);
437 fiz3 = _mm_add_ps(fiz3,tz);
439 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
440 f+j_coord_offsetC,f+j_coord_offsetD,
443 /* Inner loop uses 185 flops */
449 /* Get j neighbor index, and coordinate index */
455 /* Sign of each element will be negative for non-real atoms.
456 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
457 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
459 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
460 jnrA = (jnrA>=0) ? jnrA : 0;
461 jnrB = (jnrB>=0) ? jnrB : 0;
462 jnrC = (jnrC>=0) ? jnrC : 0;
463 jnrD = (jnrD>=0) ? jnrD : 0;
465 j_coord_offsetA = DIM*jnrA;
466 j_coord_offsetB = DIM*jnrB;
467 j_coord_offsetC = DIM*jnrC;
468 j_coord_offsetD = DIM*jnrD;
470 /* load j atom coordinates */
471 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
472 x+j_coord_offsetC,x+j_coord_offsetD,
475 /* Calculate displacement vector */
476 dx00 = _mm_sub_ps(ix0,jx0);
477 dy00 = _mm_sub_ps(iy0,jy0);
478 dz00 = _mm_sub_ps(iz0,jz0);
479 dx10 = _mm_sub_ps(ix1,jx0);
480 dy10 = _mm_sub_ps(iy1,jy0);
481 dz10 = _mm_sub_ps(iz1,jz0);
482 dx20 = _mm_sub_ps(ix2,jx0);
483 dy20 = _mm_sub_ps(iy2,jy0);
484 dz20 = _mm_sub_ps(iz2,jz0);
485 dx30 = _mm_sub_ps(ix3,jx0);
486 dy30 = _mm_sub_ps(iy3,jy0);
487 dz30 = _mm_sub_ps(iz3,jz0);
489 /* Calculate squared distance and things based on it */
490 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
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 rinv00 = gmx_mm_invsqrt_ps(rsq00);
496 rinv10 = gmx_mm_invsqrt_ps(rsq10);
497 rinv20 = gmx_mm_invsqrt_ps(rsq20);
498 rinv30 = gmx_mm_invsqrt_ps(rsq30);
500 /* Load parameters for j particles */
501 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
502 charge+jnrC+0,charge+jnrD+0);
503 vdwjidx0A = 2*vdwtype[jnrA+0];
504 vdwjidx0B = 2*vdwtype[jnrB+0];
505 vdwjidx0C = 2*vdwtype[jnrC+0];
506 vdwjidx0D = 2*vdwtype[jnrD+0];
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 r00 = _mm_mul_ps(rsq00,rinv00);
513 r00 = _mm_andnot_ps(dummy_mask,r00);
515 /* Compute parameters for interactions between i and j atoms */
516 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
517 vdwparam+vdwioffset0+vdwjidx0B,
518 vdwparam+vdwioffset0+vdwjidx0C,
519 vdwparam+vdwioffset0+vdwjidx0D,
522 /* Calculate table index by multiplying r with table scale and truncate to integer */
523 rt = _mm_mul_ps(r00,vftabscale);
524 vfitab = _mm_cvttps_epi32(rt);
525 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
526 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
528 /* CUBIC SPLINE TABLE DISPERSION */
529 vfitab = _mm_add_epi32(vfitab,ifour);
530 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
531 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
532 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
533 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
534 _MM_TRANSPOSE4_PS(Y,F,G,H);
535 Heps = _mm_mul_ps(vfeps,H);
536 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
537 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
538 vvdw6 = _mm_mul_ps(c6_00,VV);
539 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
540 fvdw6 = _mm_mul_ps(c6_00,FF);
542 /* CUBIC SPLINE TABLE REPULSION */
543 vfitab = _mm_add_epi32(vfitab,ifour);
544 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
545 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
546 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
547 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
548 _MM_TRANSPOSE4_PS(Y,F,G,H);
549 Heps = _mm_mul_ps(vfeps,H);
550 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
551 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
552 vvdw12 = _mm_mul_ps(c12_00,VV);
553 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
554 fvdw12 = _mm_mul_ps(c12_00,FF);
555 vvdw = _mm_add_ps(vvdw12,vvdw6);
556 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
560 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
564 fscal = _mm_andnot_ps(dummy_mask,fscal);
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_ps(fscal,dx00);
568 ty = _mm_mul_ps(fscal,dy00);
569 tz = _mm_mul_ps(fscal,dz00);
571 /* Update vectorial force */
572 fix0 = _mm_add_ps(fix0,tx);
573 fiy0 = _mm_add_ps(fiy0,ty);
574 fiz0 = _mm_add_ps(fiz0,tz);
576 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
577 f+j_coord_offsetC,f+j_coord_offsetD,
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 r10 = _mm_mul_ps(rsq10,rinv10);
585 r10 = _mm_andnot_ps(dummy_mask,r10);
587 /* Compute parameters for interactions between i and j atoms */
588 qq10 = _mm_mul_ps(iq1,jq0);
590 /* Calculate table index by multiplying r with table scale and truncate to integer */
591 rt = _mm_mul_ps(r10,vftabscale);
592 vfitab = _mm_cvttps_epi32(rt);
593 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
594 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
596 /* CUBIC SPLINE TABLE ELECTROSTATICS */
597 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
598 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
599 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
600 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
601 _MM_TRANSPOSE4_PS(Y,F,G,H);
602 Heps = _mm_mul_ps(vfeps,H);
603 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
604 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
605 velec = _mm_mul_ps(qq10,VV);
606 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
607 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velec = _mm_andnot_ps(dummy_mask,velec);
611 velecsum = _mm_add_ps(velecsum,velec);
615 fscal = _mm_andnot_ps(dummy_mask,fscal);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_ps(fscal,dx10);
619 ty = _mm_mul_ps(fscal,dy10);
620 tz = _mm_mul_ps(fscal,dz10);
622 /* Update vectorial force */
623 fix1 = _mm_add_ps(fix1,tx);
624 fiy1 = _mm_add_ps(fiy1,ty);
625 fiz1 = _mm_add_ps(fiz1,tz);
627 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
628 f+j_coord_offsetC,f+j_coord_offsetD,
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 r20 = _mm_mul_ps(rsq20,rinv20);
636 r20 = _mm_andnot_ps(dummy_mask,r20);
638 /* Compute parameters for interactions between i and j atoms */
639 qq20 = _mm_mul_ps(iq2,jq0);
641 /* Calculate table index by multiplying r with table scale and truncate to integer */
642 rt = _mm_mul_ps(r20,vftabscale);
643 vfitab = _mm_cvttps_epi32(rt);
644 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
645 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
647 /* CUBIC SPLINE TABLE ELECTROSTATICS */
648 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
649 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
650 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
651 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
652 _MM_TRANSPOSE4_PS(Y,F,G,H);
653 Heps = _mm_mul_ps(vfeps,H);
654 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
655 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
656 velec = _mm_mul_ps(qq20,VV);
657 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
658 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velec = _mm_andnot_ps(dummy_mask,velec);
662 velecsum = _mm_add_ps(velecsum,velec);
666 fscal = _mm_andnot_ps(dummy_mask,fscal);
668 /* Calculate temporary vectorial force */
669 tx = _mm_mul_ps(fscal,dx20);
670 ty = _mm_mul_ps(fscal,dy20);
671 tz = _mm_mul_ps(fscal,dz20);
673 /* Update vectorial force */
674 fix2 = _mm_add_ps(fix2,tx);
675 fiy2 = _mm_add_ps(fiy2,ty);
676 fiz2 = _mm_add_ps(fiz2,tz);
678 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
679 f+j_coord_offsetC,f+j_coord_offsetD,
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 r30 = _mm_mul_ps(rsq30,rinv30);
687 r30 = _mm_andnot_ps(dummy_mask,r30);
689 /* Compute parameters for interactions between i and j atoms */
690 qq30 = _mm_mul_ps(iq3,jq0);
692 /* Calculate table index by multiplying r with table scale and truncate to integer */
693 rt = _mm_mul_ps(r30,vftabscale);
694 vfitab = _mm_cvttps_epi32(rt);
695 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
696 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
698 /* CUBIC SPLINE TABLE ELECTROSTATICS */
699 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
700 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
701 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
702 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
703 _MM_TRANSPOSE4_PS(Y,F,G,H);
704 Heps = _mm_mul_ps(vfeps,H);
705 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
706 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
707 velec = _mm_mul_ps(qq30,VV);
708 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
709 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
711 /* Update potential sum for this i atom from the interaction with this j atom. */
712 velec = _mm_andnot_ps(dummy_mask,velec);
713 velecsum = _mm_add_ps(velecsum,velec);
717 fscal = _mm_andnot_ps(dummy_mask,fscal);
719 /* Calculate temporary vectorial force */
720 tx = _mm_mul_ps(fscal,dx30);
721 ty = _mm_mul_ps(fscal,dy30);
722 tz = _mm_mul_ps(fscal,dz30);
724 /* Update vectorial force */
725 fix3 = _mm_add_ps(fix3,tx);
726 fiy3 = _mm_add_ps(fiy3,ty);
727 fiz3 = _mm_add_ps(fiz3,tz);
729 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
730 f+j_coord_offsetC,f+j_coord_offsetD,
733 /* Inner loop uses 189 flops */
736 /* End of innermost loop */
738 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
739 f+i_coord_offset,fshift+i_shift_offset);
742 /* Update potential energies */
743 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
744 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
746 /* Increment number of inner iterations */
747 inneriter += j_index_end - j_index_start;
749 /* Outer loop uses 38 flops */
752 /* Increment number of outer iterations */
755 /* Update outer/inner flops */
757 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*38 + inneriter*189);
760 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
761 * Electrostatics interaction: CubicSplineTable
762 * VdW interaction: CubicSplineTable
763 * Geometry: Water4-Particle
764 * Calculate force/pot: Force
767 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_sse2_single
768 (t_nblist * gmx_restrict nlist,
769 rvec * gmx_restrict xx,
770 rvec * gmx_restrict ff,
771 t_forcerec * gmx_restrict fr,
772 t_mdatoms * gmx_restrict mdatoms,
773 nb_kernel_data_t * gmx_restrict kernel_data,
774 t_nrnb * gmx_restrict nrnb)
776 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
777 * just 0 for non-waters.
778 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
779 * jnr indices corresponding to data put in the four positions in the SIMD register.
781 int i_shift_offset,i_coord_offset,outeriter,inneriter;
782 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
783 int jnrA,jnrB,jnrC,jnrD;
784 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
785 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
786 real shX,shY,shZ,rcutoff_scalar;
787 real *shiftvec,*fshift,*x,*f;
788 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
790 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
792 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
794 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
796 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
797 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
798 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
799 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
800 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
801 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
802 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
803 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
806 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
809 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
810 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
812 __m128i ifour = _mm_set1_epi32(4);
813 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
815 __m128 dummy_mask,cutoff_mask;
816 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
817 __m128 one = _mm_set1_ps(1.0);
818 __m128 two = _mm_set1_ps(2.0);
824 jindex = nlist->jindex;
826 shiftidx = nlist->shift;
828 shiftvec = fr->shift_vec[0];
829 fshift = fr->fshift[0];
830 facel = _mm_set1_ps(fr->epsfac);
831 charge = mdatoms->chargeA;
832 nvdwtype = fr->ntype;
834 vdwtype = mdatoms->typeA;
836 vftab = kernel_data->table_elec_vdw->data;
837 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
839 /* Setup water-specific parameters */
840 inr = nlist->iinr[0];
841 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
842 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
843 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
844 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
846 /* Avoid stupid compiler warnings */
847 jnrA = jnrB = jnrC = jnrD = 0;
856 /* Start outer loop over neighborlists */
857 for(iidx=0; iidx<nri; iidx++)
859 /* Load shift vector for this list */
860 i_shift_offset = DIM*shiftidx[iidx];
861 shX = shiftvec[i_shift_offset+XX];
862 shY = shiftvec[i_shift_offset+YY];
863 shZ = shiftvec[i_shift_offset+ZZ];
865 /* Load limits for loop over neighbors */
866 j_index_start = jindex[iidx];
867 j_index_end = jindex[iidx+1];
869 /* Get outer coordinate index */
871 i_coord_offset = DIM*inr;
873 /* Load i particle coords and add shift vector */
874 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
875 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
876 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
877 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
878 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
879 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
880 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
881 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
882 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
883 ix3 = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
884 iy3 = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
885 iz3 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
887 fix0 = _mm_setzero_ps();
888 fiy0 = _mm_setzero_ps();
889 fiz0 = _mm_setzero_ps();
890 fix1 = _mm_setzero_ps();
891 fiy1 = _mm_setzero_ps();
892 fiz1 = _mm_setzero_ps();
893 fix2 = _mm_setzero_ps();
894 fiy2 = _mm_setzero_ps();
895 fiz2 = _mm_setzero_ps();
896 fix3 = _mm_setzero_ps();
897 fiy3 = _mm_setzero_ps();
898 fiz3 = _mm_setzero_ps();
900 /* Start inner kernel loop */
901 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
904 /* Get j neighbor index, and coordinate index */
910 j_coord_offsetA = DIM*jnrA;
911 j_coord_offsetB = DIM*jnrB;
912 j_coord_offsetC = DIM*jnrC;
913 j_coord_offsetD = DIM*jnrD;
915 /* load j atom coordinates */
916 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
917 x+j_coord_offsetC,x+j_coord_offsetD,
920 /* Calculate displacement vector */
921 dx00 = _mm_sub_ps(ix0,jx0);
922 dy00 = _mm_sub_ps(iy0,jy0);
923 dz00 = _mm_sub_ps(iz0,jz0);
924 dx10 = _mm_sub_ps(ix1,jx0);
925 dy10 = _mm_sub_ps(iy1,jy0);
926 dz10 = _mm_sub_ps(iz1,jz0);
927 dx20 = _mm_sub_ps(ix2,jx0);
928 dy20 = _mm_sub_ps(iy2,jy0);
929 dz20 = _mm_sub_ps(iz2,jz0);
930 dx30 = _mm_sub_ps(ix3,jx0);
931 dy30 = _mm_sub_ps(iy3,jy0);
932 dz30 = _mm_sub_ps(iz3,jz0);
934 /* Calculate squared distance and things based on it */
935 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
936 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
937 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
938 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
940 rinv00 = gmx_mm_invsqrt_ps(rsq00);
941 rinv10 = gmx_mm_invsqrt_ps(rsq10);
942 rinv20 = gmx_mm_invsqrt_ps(rsq20);
943 rinv30 = gmx_mm_invsqrt_ps(rsq30);
945 /* Load parameters for j particles */
946 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
947 charge+jnrC+0,charge+jnrD+0);
948 vdwjidx0A = 2*vdwtype[jnrA+0];
949 vdwjidx0B = 2*vdwtype[jnrB+0];
950 vdwjidx0C = 2*vdwtype[jnrC+0];
951 vdwjidx0D = 2*vdwtype[jnrD+0];
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 r00 = _mm_mul_ps(rsq00,rinv00);
959 /* Compute parameters for interactions between i and j atoms */
960 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
961 vdwparam+vdwioffset0+vdwjidx0B,
962 vdwparam+vdwioffset0+vdwjidx0C,
963 vdwparam+vdwioffset0+vdwjidx0D,
966 /* Calculate table index by multiplying r with table scale and truncate to integer */
967 rt = _mm_mul_ps(r00,vftabscale);
968 vfitab = _mm_cvttps_epi32(rt);
969 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
970 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
972 /* CUBIC SPLINE TABLE DISPERSION */
973 vfitab = _mm_add_epi32(vfitab,ifour);
974 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
975 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
976 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
977 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
978 _MM_TRANSPOSE4_PS(Y,F,G,H);
979 Heps = _mm_mul_ps(vfeps,H);
980 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
981 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
982 fvdw6 = _mm_mul_ps(c6_00,FF);
984 /* CUBIC SPLINE TABLE REPULSION */
985 vfitab = _mm_add_epi32(vfitab,ifour);
986 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
987 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
988 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
989 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
990 _MM_TRANSPOSE4_PS(Y,F,G,H);
991 Heps = _mm_mul_ps(vfeps,H);
992 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
993 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
994 fvdw12 = _mm_mul_ps(c12_00,FF);
995 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
999 /* Calculate temporary vectorial force */
1000 tx = _mm_mul_ps(fscal,dx00);
1001 ty = _mm_mul_ps(fscal,dy00);
1002 tz = _mm_mul_ps(fscal,dz00);
1004 /* Update vectorial force */
1005 fix0 = _mm_add_ps(fix0,tx);
1006 fiy0 = _mm_add_ps(fiy0,ty);
1007 fiz0 = _mm_add_ps(fiz0,tz);
1009 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1010 f+j_coord_offsetC,f+j_coord_offsetD,
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 r10 = _mm_mul_ps(rsq10,rinv10);
1019 /* Compute parameters for interactions between i and j atoms */
1020 qq10 = _mm_mul_ps(iq1,jq0);
1022 /* Calculate table index by multiplying r with table scale and truncate to integer */
1023 rt = _mm_mul_ps(r10,vftabscale);
1024 vfitab = _mm_cvttps_epi32(rt);
1025 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1026 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1028 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1029 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1030 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1031 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1032 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1033 _MM_TRANSPOSE4_PS(Y,F,G,H);
1034 Heps = _mm_mul_ps(vfeps,H);
1035 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1036 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1037 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1041 /* Calculate temporary vectorial force */
1042 tx = _mm_mul_ps(fscal,dx10);
1043 ty = _mm_mul_ps(fscal,dy10);
1044 tz = _mm_mul_ps(fscal,dz10);
1046 /* Update vectorial force */
1047 fix1 = _mm_add_ps(fix1,tx);
1048 fiy1 = _mm_add_ps(fiy1,ty);
1049 fiz1 = _mm_add_ps(fiz1,tz);
1051 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1052 f+j_coord_offsetC,f+j_coord_offsetD,
1055 /**************************
1056 * CALCULATE INTERACTIONS *
1057 **************************/
1059 r20 = _mm_mul_ps(rsq20,rinv20);
1061 /* Compute parameters for interactions between i and j atoms */
1062 qq20 = _mm_mul_ps(iq2,jq0);
1064 /* Calculate table index by multiplying r with table scale and truncate to integer */
1065 rt = _mm_mul_ps(r20,vftabscale);
1066 vfitab = _mm_cvttps_epi32(rt);
1067 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1068 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1070 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1071 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1072 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1073 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1074 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1075 _MM_TRANSPOSE4_PS(Y,F,G,H);
1076 Heps = _mm_mul_ps(vfeps,H);
1077 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1078 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1079 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1083 /* Calculate temporary vectorial force */
1084 tx = _mm_mul_ps(fscal,dx20);
1085 ty = _mm_mul_ps(fscal,dy20);
1086 tz = _mm_mul_ps(fscal,dz20);
1088 /* Update vectorial force */
1089 fix2 = _mm_add_ps(fix2,tx);
1090 fiy2 = _mm_add_ps(fiy2,ty);
1091 fiz2 = _mm_add_ps(fiz2,tz);
1093 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1094 f+j_coord_offsetC,f+j_coord_offsetD,
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 r30 = _mm_mul_ps(rsq30,rinv30);
1103 /* Compute parameters for interactions between i and j atoms */
1104 qq30 = _mm_mul_ps(iq3,jq0);
1106 /* Calculate table index by multiplying r with table scale and truncate to integer */
1107 rt = _mm_mul_ps(r30,vftabscale);
1108 vfitab = _mm_cvttps_epi32(rt);
1109 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1110 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1112 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1113 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1114 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1115 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1116 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1117 _MM_TRANSPOSE4_PS(Y,F,G,H);
1118 Heps = _mm_mul_ps(vfeps,H);
1119 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1120 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1121 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1125 /* Calculate temporary vectorial force */
1126 tx = _mm_mul_ps(fscal,dx30);
1127 ty = _mm_mul_ps(fscal,dy30);
1128 tz = _mm_mul_ps(fscal,dz30);
1130 /* Update vectorial force */
1131 fix3 = _mm_add_ps(fix3,tx);
1132 fiy3 = _mm_add_ps(fiy3,ty);
1133 fiz3 = _mm_add_ps(fiz3,tz);
1135 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1136 f+j_coord_offsetC,f+j_coord_offsetD,
1139 /* Inner loop uses 165 flops */
1142 if(jidx<j_index_end)
1145 /* Get j neighbor index, and coordinate index */
1147 jnrB = jjnr[jidx+1];
1148 jnrC = jjnr[jidx+2];
1149 jnrD = jjnr[jidx+3];
1151 /* Sign of each element will be negative for non-real atoms.
1152 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1153 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1155 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1156 jnrA = (jnrA>=0) ? jnrA : 0;
1157 jnrB = (jnrB>=0) ? jnrB : 0;
1158 jnrC = (jnrC>=0) ? jnrC : 0;
1159 jnrD = (jnrD>=0) ? jnrD : 0;
1161 j_coord_offsetA = DIM*jnrA;
1162 j_coord_offsetB = DIM*jnrB;
1163 j_coord_offsetC = DIM*jnrC;
1164 j_coord_offsetD = DIM*jnrD;
1166 /* load j atom coordinates */
1167 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1168 x+j_coord_offsetC,x+j_coord_offsetD,
1171 /* Calculate displacement vector */
1172 dx00 = _mm_sub_ps(ix0,jx0);
1173 dy00 = _mm_sub_ps(iy0,jy0);
1174 dz00 = _mm_sub_ps(iz0,jz0);
1175 dx10 = _mm_sub_ps(ix1,jx0);
1176 dy10 = _mm_sub_ps(iy1,jy0);
1177 dz10 = _mm_sub_ps(iz1,jz0);
1178 dx20 = _mm_sub_ps(ix2,jx0);
1179 dy20 = _mm_sub_ps(iy2,jy0);
1180 dz20 = _mm_sub_ps(iz2,jz0);
1181 dx30 = _mm_sub_ps(ix3,jx0);
1182 dy30 = _mm_sub_ps(iy3,jy0);
1183 dz30 = _mm_sub_ps(iz3,jz0);
1185 /* Calculate squared distance and things based on it */
1186 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1187 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1188 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1189 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1191 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1192 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1193 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1194 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1196 /* Load parameters for j particles */
1197 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1198 charge+jnrC+0,charge+jnrD+0);
1199 vdwjidx0A = 2*vdwtype[jnrA+0];
1200 vdwjidx0B = 2*vdwtype[jnrB+0];
1201 vdwjidx0C = 2*vdwtype[jnrC+0];
1202 vdwjidx0D = 2*vdwtype[jnrD+0];
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 r00 = _mm_mul_ps(rsq00,rinv00);
1209 r00 = _mm_andnot_ps(dummy_mask,r00);
1211 /* Compute parameters for interactions between i and j atoms */
1212 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1213 vdwparam+vdwioffset0+vdwjidx0B,
1214 vdwparam+vdwioffset0+vdwjidx0C,
1215 vdwparam+vdwioffset0+vdwjidx0D,
1218 /* Calculate table index by multiplying r with table scale and truncate to integer */
1219 rt = _mm_mul_ps(r00,vftabscale);
1220 vfitab = _mm_cvttps_epi32(rt);
1221 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1222 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1224 /* CUBIC SPLINE TABLE DISPERSION */
1225 vfitab = _mm_add_epi32(vfitab,ifour);
1226 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1227 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1228 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1229 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1230 _MM_TRANSPOSE4_PS(Y,F,G,H);
1231 Heps = _mm_mul_ps(vfeps,H);
1232 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1233 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1234 fvdw6 = _mm_mul_ps(c6_00,FF);
1236 /* CUBIC SPLINE TABLE REPULSION */
1237 vfitab = _mm_add_epi32(vfitab,ifour);
1238 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1239 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1240 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1241 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1242 _MM_TRANSPOSE4_PS(Y,F,G,H);
1243 Heps = _mm_mul_ps(vfeps,H);
1244 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1245 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1246 fvdw12 = _mm_mul_ps(c12_00,FF);
1247 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1251 fscal = _mm_andnot_ps(dummy_mask,fscal);
1253 /* Calculate temporary vectorial force */
1254 tx = _mm_mul_ps(fscal,dx00);
1255 ty = _mm_mul_ps(fscal,dy00);
1256 tz = _mm_mul_ps(fscal,dz00);
1258 /* Update vectorial force */
1259 fix0 = _mm_add_ps(fix0,tx);
1260 fiy0 = _mm_add_ps(fiy0,ty);
1261 fiz0 = _mm_add_ps(fiz0,tz);
1263 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1264 f+j_coord_offsetC,f+j_coord_offsetD,
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 r10 = _mm_mul_ps(rsq10,rinv10);
1272 r10 = _mm_andnot_ps(dummy_mask,r10);
1274 /* Compute parameters for interactions between i and j atoms */
1275 qq10 = _mm_mul_ps(iq1,jq0);
1277 /* Calculate table index by multiplying r with table scale and truncate to integer */
1278 rt = _mm_mul_ps(r10,vftabscale);
1279 vfitab = _mm_cvttps_epi32(rt);
1280 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1281 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1283 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1284 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1285 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1286 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1287 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1288 _MM_TRANSPOSE4_PS(Y,F,G,H);
1289 Heps = _mm_mul_ps(vfeps,H);
1290 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1291 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1292 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1296 fscal = _mm_andnot_ps(dummy_mask,fscal);
1298 /* Calculate temporary vectorial force */
1299 tx = _mm_mul_ps(fscal,dx10);
1300 ty = _mm_mul_ps(fscal,dy10);
1301 tz = _mm_mul_ps(fscal,dz10);
1303 /* Update vectorial force */
1304 fix1 = _mm_add_ps(fix1,tx);
1305 fiy1 = _mm_add_ps(fiy1,ty);
1306 fiz1 = _mm_add_ps(fiz1,tz);
1308 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1309 f+j_coord_offsetC,f+j_coord_offsetD,
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 r20 = _mm_mul_ps(rsq20,rinv20);
1317 r20 = _mm_andnot_ps(dummy_mask,r20);
1319 /* Compute parameters for interactions between i and j atoms */
1320 qq20 = _mm_mul_ps(iq2,jq0);
1322 /* Calculate table index by multiplying r with table scale and truncate to integer */
1323 rt = _mm_mul_ps(r20,vftabscale);
1324 vfitab = _mm_cvttps_epi32(rt);
1325 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1326 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1328 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1329 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1330 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1331 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1332 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1333 _MM_TRANSPOSE4_PS(Y,F,G,H);
1334 Heps = _mm_mul_ps(vfeps,H);
1335 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1336 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1337 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1341 fscal = _mm_andnot_ps(dummy_mask,fscal);
1343 /* Calculate temporary vectorial force */
1344 tx = _mm_mul_ps(fscal,dx20);
1345 ty = _mm_mul_ps(fscal,dy20);
1346 tz = _mm_mul_ps(fscal,dz20);
1348 /* Update vectorial force */
1349 fix2 = _mm_add_ps(fix2,tx);
1350 fiy2 = _mm_add_ps(fiy2,ty);
1351 fiz2 = _mm_add_ps(fiz2,tz);
1353 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1354 f+j_coord_offsetC,f+j_coord_offsetD,
1357 /**************************
1358 * CALCULATE INTERACTIONS *
1359 **************************/
1361 r30 = _mm_mul_ps(rsq30,rinv30);
1362 r30 = _mm_andnot_ps(dummy_mask,r30);
1364 /* Compute parameters for interactions between i and j atoms */
1365 qq30 = _mm_mul_ps(iq3,jq0);
1367 /* Calculate table index by multiplying r with table scale and truncate to integer */
1368 rt = _mm_mul_ps(r30,vftabscale);
1369 vfitab = _mm_cvttps_epi32(rt);
1370 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1371 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1373 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1374 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1375 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1376 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1377 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1378 _MM_TRANSPOSE4_PS(Y,F,G,H);
1379 Heps = _mm_mul_ps(vfeps,H);
1380 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1381 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1382 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1386 fscal = _mm_andnot_ps(dummy_mask,fscal);
1388 /* Calculate temporary vectorial force */
1389 tx = _mm_mul_ps(fscal,dx30);
1390 ty = _mm_mul_ps(fscal,dy30);
1391 tz = _mm_mul_ps(fscal,dz30);
1393 /* Update vectorial force */
1394 fix3 = _mm_add_ps(fix3,tx);
1395 fiy3 = _mm_add_ps(fiy3,ty);
1396 fiz3 = _mm_add_ps(fiz3,tz);
1398 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1399 f+j_coord_offsetC,f+j_coord_offsetD,
1402 /* Inner loop uses 169 flops */
1405 /* End of innermost loop */
1407 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1408 f+i_coord_offset,fshift+i_shift_offset);
1410 /* Increment number of inner iterations */
1411 inneriter += j_index_end - j_index_start;
1413 /* Outer loop uses 36 flops */
1416 /* Increment number of outer iterations */
1419 /* Update outer/inner flops */
1421 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*36 + inneriter*169);