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_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_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;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
77 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
78 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
80 __m128i ifour = _mm_set1_epi32(4);
81 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
83 __m128 dummy_mask,cutoff_mask;
84 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
85 __m128 one = _mm_set1_ps(1.0);
86 __m128 two = _mm_set1_ps(2.0);
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
98 facel = _mm_set1_ps(fr->epsfac);
99 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
104 vftab = kernel_data->table_elec_vdw->data;
105 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
107 /* Avoid stupid compiler warnings */
108 jnrA = jnrB = jnrC = jnrD = 0;
117 /* Start outer loop over neighborlists */
118 for(iidx=0; iidx<nri; iidx++)
120 /* Load shift vector for this list */
121 i_shift_offset = DIM*shiftidx[iidx];
122 shX = shiftvec[i_shift_offset+XX];
123 shY = shiftvec[i_shift_offset+YY];
124 shZ = shiftvec[i_shift_offset+ZZ];
126 /* Load limits for loop over neighbors */
127 j_index_start = jindex[iidx];
128 j_index_end = jindex[iidx+1];
130 /* Get outer coordinate index */
132 i_coord_offset = DIM*inr;
134 /* Load i particle coords and add shift vector */
135 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
136 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
137 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
139 fix0 = _mm_setzero_ps();
140 fiy0 = _mm_setzero_ps();
141 fiz0 = _mm_setzero_ps();
143 /* Load parameters for i particles */
144 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 /* Reset potential sums */
148 velecsum = _mm_setzero_ps();
149 vvdwsum = _mm_setzero_ps();
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
155 /* Get j neighbor index, and coordinate index */
161 j_coord_offsetA = DIM*jnrA;
162 j_coord_offsetB = DIM*jnrB;
163 j_coord_offsetC = DIM*jnrC;
164 j_coord_offsetD = DIM*jnrD;
166 /* load j atom coordinates */
167 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
168 x+j_coord_offsetC,x+j_coord_offsetD,
171 /* Calculate displacement vector */
172 dx00 = _mm_sub_ps(ix0,jx0);
173 dy00 = _mm_sub_ps(iy0,jy0);
174 dz00 = _mm_sub_ps(iz0,jz0);
176 /* Calculate squared distance and things based on it */
177 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
179 rinv00 = gmx_mm_invsqrt_ps(rsq00);
181 /* Load parameters for j particles */
182 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
183 charge+jnrC+0,charge+jnrD+0);
184 vdwjidx0A = 2*vdwtype[jnrA+0];
185 vdwjidx0B = 2*vdwtype[jnrB+0];
186 vdwjidx0C = 2*vdwtype[jnrC+0];
187 vdwjidx0D = 2*vdwtype[jnrD+0];
189 /**************************
190 * CALCULATE INTERACTIONS *
191 **************************/
193 r00 = _mm_mul_ps(rsq00,rinv00);
195 /* Compute parameters for interactions between i and j atoms */
196 qq00 = _mm_mul_ps(iq0,jq0);
197 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
198 vdwparam+vdwioffset0+vdwjidx0B,
199 vdwparam+vdwioffset0+vdwjidx0C,
200 vdwparam+vdwioffset0+vdwjidx0D,
203 /* Calculate table index by multiplying r with table scale and truncate to integer */
204 rt = _mm_mul_ps(r00,vftabscale);
205 vfitab = _mm_cvttps_epi32(rt);
206 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
207 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
209 /* CUBIC SPLINE TABLE ELECTROSTATICS */
210 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
211 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
212 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
213 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
214 _MM_TRANSPOSE4_PS(Y,F,G,H);
215 Heps = _mm_mul_ps(vfeps,H);
216 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
217 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
218 velec = _mm_mul_ps(qq00,VV);
219 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
220 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
222 /* CUBIC SPLINE TABLE DISPERSION */
223 vfitab = _mm_add_epi32(vfitab,ifour);
224 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
225 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
226 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
227 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
228 _MM_TRANSPOSE4_PS(Y,F,G,H);
229 Heps = _mm_mul_ps(vfeps,H);
230 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
231 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
232 vvdw6 = _mm_mul_ps(c6_00,VV);
233 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
234 fvdw6 = _mm_mul_ps(c6_00,FF);
236 /* CUBIC SPLINE TABLE REPULSION */
237 vfitab = _mm_add_epi32(vfitab,ifour);
238 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
239 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
240 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
241 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
242 _MM_TRANSPOSE4_PS(Y,F,G,H);
243 Heps = _mm_mul_ps(vfeps,H);
244 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
245 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
246 vvdw12 = _mm_mul_ps(c12_00,VV);
247 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
248 fvdw12 = _mm_mul_ps(c12_00,FF);
249 vvdw = _mm_add_ps(vvdw12,vvdw6);
250 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velecsum = _mm_add_ps(velecsum,velec);
254 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
256 fscal = _mm_add_ps(felec,fvdw);
258 /* Calculate temporary vectorial force */
259 tx = _mm_mul_ps(fscal,dx00);
260 ty = _mm_mul_ps(fscal,dy00);
261 tz = _mm_mul_ps(fscal,dz00);
263 /* Update vectorial force */
264 fix0 = _mm_add_ps(fix0,tx);
265 fiy0 = _mm_add_ps(fiy0,ty);
266 fiz0 = _mm_add_ps(fiz0,tz);
268 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
269 f+j_coord_offsetC,f+j_coord_offsetD,
272 /* Inner loop uses 73 flops */
278 /* Get j neighbor index, and coordinate index */
284 /* Sign of each element will be negative for non-real atoms.
285 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
286 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
288 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
289 jnrA = (jnrA>=0) ? jnrA : 0;
290 jnrB = (jnrB>=0) ? jnrB : 0;
291 jnrC = (jnrC>=0) ? jnrC : 0;
292 jnrD = (jnrD>=0) ? jnrD : 0;
294 j_coord_offsetA = DIM*jnrA;
295 j_coord_offsetB = DIM*jnrB;
296 j_coord_offsetC = DIM*jnrC;
297 j_coord_offsetD = DIM*jnrD;
299 /* load j atom coordinates */
300 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
301 x+j_coord_offsetC,x+j_coord_offsetD,
304 /* Calculate displacement vector */
305 dx00 = _mm_sub_ps(ix0,jx0);
306 dy00 = _mm_sub_ps(iy0,jy0);
307 dz00 = _mm_sub_ps(iz0,jz0);
309 /* Calculate squared distance and things based on it */
310 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
312 rinv00 = gmx_mm_invsqrt_ps(rsq00);
314 /* Load parameters for j particles */
315 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
316 charge+jnrC+0,charge+jnrD+0);
317 vdwjidx0A = 2*vdwtype[jnrA+0];
318 vdwjidx0B = 2*vdwtype[jnrB+0];
319 vdwjidx0C = 2*vdwtype[jnrC+0];
320 vdwjidx0D = 2*vdwtype[jnrD+0];
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 r00 = _mm_mul_ps(rsq00,rinv00);
327 r00 = _mm_andnot_ps(dummy_mask,r00);
329 /* Compute parameters for interactions between i and j atoms */
330 qq00 = _mm_mul_ps(iq0,jq0);
331 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
332 vdwparam+vdwioffset0+vdwjidx0B,
333 vdwparam+vdwioffset0+vdwjidx0C,
334 vdwparam+vdwioffset0+vdwjidx0D,
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm_mul_ps(r00,vftabscale);
339 vfitab = _mm_cvttps_epi32(rt);
340 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
341 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
343 /* CUBIC SPLINE TABLE ELECTROSTATICS */
344 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
345 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
346 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
347 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
348 _MM_TRANSPOSE4_PS(Y,F,G,H);
349 Heps = _mm_mul_ps(vfeps,H);
350 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
351 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
352 velec = _mm_mul_ps(qq00,VV);
353 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
354 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
356 /* CUBIC SPLINE TABLE DISPERSION */
357 vfitab = _mm_add_epi32(vfitab,ifour);
358 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
359 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
360 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
361 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
362 _MM_TRANSPOSE4_PS(Y,F,G,H);
363 Heps = _mm_mul_ps(vfeps,H);
364 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
365 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
366 vvdw6 = _mm_mul_ps(c6_00,VV);
367 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
368 fvdw6 = _mm_mul_ps(c6_00,FF);
370 /* CUBIC SPLINE TABLE REPULSION */
371 vfitab = _mm_add_epi32(vfitab,ifour);
372 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
373 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
374 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
375 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
376 _MM_TRANSPOSE4_PS(Y,F,G,H);
377 Heps = _mm_mul_ps(vfeps,H);
378 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
379 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
380 vvdw12 = _mm_mul_ps(c12_00,VV);
381 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
382 fvdw12 = _mm_mul_ps(c12_00,FF);
383 vvdw = _mm_add_ps(vvdw12,vvdw6);
384 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm_andnot_ps(dummy_mask,velec);
388 velecsum = _mm_add_ps(velecsum,velec);
389 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
390 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
392 fscal = _mm_add_ps(felec,fvdw);
394 fscal = _mm_andnot_ps(dummy_mask,fscal);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_ps(fscal,dx00);
398 ty = _mm_mul_ps(fscal,dy00);
399 tz = _mm_mul_ps(fscal,dz00);
401 /* Update vectorial force */
402 fix0 = _mm_add_ps(fix0,tx);
403 fiy0 = _mm_add_ps(fiy0,ty);
404 fiz0 = _mm_add_ps(fiz0,tz);
406 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
407 f+j_coord_offsetC,f+j_coord_offsetD,
410 /* Inner loop uses 74 flops */
413 /* End of innermost loop */
415 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
416 f+i_coord_offset,fshift+i_shift_offset);
419 /* Update potential energies */
420 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
421 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
423 /* Increment number of inner iterations */
424 inneriter += j_index_end - j_index_start;
426 /* Outer loop uses 12 flops */
429 /* Increment number of outer iterations */
432 /* Update outer/inner flops */
434 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*12 + inneriter*74);
437 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_single
438 * Electrostatics interaction: CubicSplineTable
439 * VdW interaction: CubicSplineTable
440 * Geometry: Particle-Particle
441 * Calculate force/pot: Force
444 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_single
445 (t_nblist * gmx_restrict nlist,
446 rvec * gmx_restrict xx,
447 rvec * gmx_restrict ff,
448 t_forcerec * gmx_restrict fr,
449 t_mdatoms * gmx_restrict mdatoms,
450 nb_kernel_data_t * gmx_restrict kernel_data,
451 t_nrnb * gmx_restrict nrnb)
453 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
454 * just 0 for non-waters.
455 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
456 * jnr indices corresponding to data put in the four positions in the SIMD register.
458 int i_shift_offset,i_coord_offset,outeriter,inneriter;
459 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
460 int jnrA,jnrB,jnrC,jnrD;
461 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
462 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
463 real shX,shY,shZ,rcutoff_scalar;
464 real *shiftvec,*fshift,*x,*f;
465 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
467 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
468 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
469 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
470 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
471 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
474 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
477 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
478 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
480 __m128i ifour = _mm_set1_epi32(4);
481 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
483 __m128 dummy_mask,cutoff_mask;
484 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
485 __m128 one = _mm_set1_ps(1.0);
486 __m128 two = _mm_set1_ps(2.0);
492 jindex = nlist->jindex;
494 shiftidx = nlist->shift;
496 shiftvec = fr->shift_vec[0];
497 fshift = fr->fshift[0];
498 facel = _mm_set1_ps(fr->epsfac);
499 charge = mdatoms->chargeA;
500 nvdwtype = fr->ntype;
502 vdwtype = mdatoms->typeA;
504 vftab = kernel_data->table_elec_vdw->data;
505 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
507 /* Avoid stupid compiler warnings */
508 jnrA = jnrB = jnrC = jnrD = 0;
517 /* Start outer loop over neighborlists */
518 for(iidx=0; iidx<nri; iidx++)
520 /* Load shift vector for this list */
521 i_shift_offset = DIM*shiftidx[iidx];
522 shX = shiftvec[i_shift_offset+XX];
523 shY = shiftvec[i_shift_offset+YY];
524 shZ = shiftvec[i_shift_offset+ZZ];
526 /* Load limits for loop over neighbors */
527 j_index_start = jindex[iidx];
528 j_index_end = jindex[iidx+1];
530 /* Get outer coordinate index */
532 i_coord_offset = DIM*inr;
534 /* Load i particle coords and add shift vector */
535 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
536 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
537 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
539 fix0 = _mm_setzero_ps();
540 fiy0 = _mm_setzero_ps();
541 fiz0 = _mm_setzero_ps();
543 /* Load parameters for i particles */
544 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
545 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
547 /* Start inner kernel loop */
548 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
551 /* Get j neighbor index, and coordinate index */
557 j_coord_offsetA = DIM*jnrA;
558 j_coord_offsetB = DIM*jnrB;
559 j_coord_offsetC = DIM*jnrC;
560 j_coord_offsetD = DIM*jnrD;
562 /* load j atom coordinates */
563 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
564 x+j_coord_offsetC,x+j_coord_offsetD,
567 /* Calculate displacement vector */
568 dx00 = _mm_sub_ps(ix0,jx0);
569 dy00 = _mm_sub_ps(iy0,jy0);
570 dz00 = _mm_sub_ps(iz0,jz0);
572 /* Calculate squared distance and things based on it */
573 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
575 rinv00 = gmx_mm_invsqrt_ps(rsq00);
577 /* Load parameters for j particles */
578 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
579 charge+jnrC+0,charge+jnrD+0);
580 vdwjidx0A = 2*vdwtype[jnrA+0];
581 vdwjidx0B = 2*vdwtype[jnrB+0];
582 vdwjidx0C = 2*vdwtype[jnrC+0];
583 vdwjidx0D = 2*vdwtype[jnrD+0];
585 /**************************
586 * CALCULATE INTERACTIONS *
587 **************************/
589 r00 = _mm_mul_ps(rsq00,rinv00);
591 /* Compute parameters for interactions between i and j atoms */
592 qq00 = _mm_mul_ps(iq0,jq0);
593 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
594 vdwparam+vdwioffset0+vdwjidx0B,
595 vdwparam+vdwioffset0+vdwjidx0C,
596 vdwparam+vdwioffset0+vdwjidx0D,
599 /* Calculate table index by multiplying r with table scale and truncate to integer */
600 rt = _mm_mul_ps(r00,vftabscale);
601 vfitab = _mm_cvttps_epi32(rt);
602 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
603 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
605 /* CUBIC SPLINE TABLE ELECTROSTATICS */
606 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
607 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
608 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
609 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
610 _MM_TRANSPOSE4_PS(Y,F,G,H);
611 Heps = _mm_mul_ps(vfeps,H);
612 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
613 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
614 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
616 /* CUBIC SPLINE TABLE DISPERSION */
617 vfitab = _mm_add_epi32(vfitab,ifour);
618 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
619 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
620 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
621 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
622 _MM_TRANSPOSE4_PS(Y,F,G,H);
623 Heps = _mm_mul_ps(vfeps,H);
624 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
625 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
626 fvdw6 = _mm_mul_ps(c6_00,FF);
628 /* CUBIC SPLINE TABLE REPULSION */
629 vfitab = _mm_add_epi32(vfitab,ifour);
630 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
631 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
632 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
633 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
634 _MM_TRANSPOSE4_PS(Y,F,G,H);
635 Heps = _mm_mul_ps(vfeps,H);
636 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
637 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
638 fvdw12 = _mm_mul_ps(c12_00,FF);
639 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
641 fscal = _mm_add_ps(felec,fvdw);
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_ps(fscal,dx00);
645 ty = _mm_mul_ps(fscal,dy00);
646 tz = _mm_mul_ps(fscal,dz00);
648 /* Update vectorial force */
649 fix0 = _mm_add_ps(fix0,tx);
650 fiy0 = _mm_add_ps(fiy0,ty);
651 fiz0 = _mm_add_ps(fiz0,tz);
653 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
654 f+j_coord_offsetC,f+j_coord_offsetD,
657 /* Inner loop uses 61 flops */
663 /* Get j neighbor index, and coordinate index */
669 /* Sign of each element will be negative for non-real atoms.
670 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
671 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
673 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
674 jnrA = (jnrA>=0) ? jnrA : 0;
675 jnrB = (jnrB>=0) ? jnrB : 0;
676 jnrC = (jnrC>=0) ? jnrC : 0;
677 jnrD = (jnrD>=0) ? jnrD : 0;
679 j_coord_offsetA = DIM*jnrA;
680 j_coord_offsetB = DIM*jnrB;
681 j_coord_offsetC = DIM*jnrC;
682 j_coord_offsetD = DIM*jnrD;
684 /* load j atom coordinates */
685 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
686 x+j_coord_offsetC,x+j_coord_offsetD,
689 /* Calculate displacement vector */
690 dx00 = _mm_sub_ps(ix0,jx0);
691 dy00 = _mm_sub_ps(iy0,jy0);
692 dz00 = _mm_sub_ps(iz0,jz0);
694 /* Calculate squared distance and things based on it */
695 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
697 rinv00 = gmx_mm_invsqrt_ps(rsq00);
699 /* Load parameters for j particles */
700 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
701 charge+jnrC+0,charge+jnrD+0);
702 vdwjidx0A = 2*vdwtype[jnrA+0];
703 vdwjidx0B = 2*vdwtype[jnrB+0];
704 vdwjidx0C = 2*vdwtype[jnrC+0];
705 vdwjidx0D = 2*vdwtype[jnrD+0];
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 r00 = _mm_mul_ps(rsq00,rinv00);
712 r00 = _mm_andnot_ps(dummy_mask,r00);
714 /* Compute parameters for interactions between i and j atoms */
715 qq00 = _mm_mul_ps(iq0,jq0);
716 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
717 vdwparam+vdwioffset0+vdwjidx0B,
718 vdwparam+vdwioffset0+vdwjidx0C,
719 vdwparam+vdwioffset0+vdwjidx0D,
722 /* Calculate table index by multiplying r with table scale and truncate to integer */
723 rt = _mm_mul_ps(r00,vftabscale);
724 vfitab = _mm_cvttps_epi32(rt);
725 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
726 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
728 /* CUBIC SPLINE TABLE ELECTROSTATICS */
729 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
730 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
731 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
732 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
733 _MM_TRANSPOSE4_PS(Y,F,G,H);
734 Heps = _mm_mul_ps(vfeps,H);
735 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
736 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
737 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
739 /* CUBIC SPLINE TABLE DISPERSION */
740 vfitab = _mm_add_epi32(vfitab,ifour);
741 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
742 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
743 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
744 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
745 _MM_TRANSPOSE4_PS(Y,F,G,H);
746 Heps = _mm_mul_ps(vfeps,H);
747 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
748 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
749 fvdw6 = _mm_mul_ps(c6_00,FF);
751 /* CUBIC SPLINE TABLE REPULSION */
752 vfitab = _mm_add_epi32(vfitab,ifour);
753 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
754 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
755 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
756 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
757 _MM_TRANSPOSE4_PS(Y,F,G,H);
758 Heps = _mm_mul_ps(vfeps,H);
759 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
760 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
761 fvdw12 = _mm_mul_ps(c12_00,FF);
762 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
764 fscal = _mm_add_ps(felec,fvdw);
766 fscal = _mm_andnot_ps(dummy_mask,fscal);
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_ps(fscal,dx00);
770 ty = _mm_mul_ps(fscal,dy00);
771 tz = _mm_mul_ps(fscal,dz00);
773 /* Update vectorial force */
774 fix0 = _mm_add_ps(fix0,tx);
775 fiy0 = _mm_add_ps(fiy0,ty);
776 fiz0 = _mm_add_ps(fiz0,tz);
778 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
779 f+j_coord_offsetC,f+j_coord_offsetD,
782 /* Inner loop uses 62 flops */
785 /* End of innermost loop */
787 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
788 f+i_coord_offset,fshift+i_shift_offset);
790 /* Increment number of inner iterations */
791 inneriter += j_index_end - j_index_start;
793 /* Outer loop uses 10 flops */
796 /* Increment number of outer iterations */
799 /* Update outer/inner flops */
801 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*10 + inneriter*62);