2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: None
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_sse4_1_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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
78 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
79 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
81 __m128i ifour = _mm_set1_epi32(4);
82 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
84 __m128 dummy_mask,cutoff_mask;
85 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
86 __m128 one = _mm_set1_ps(1.0);
87 __m128 two = _mm_set1_ps(2.0);
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
101 vdwtype = mdatoms->typeA;
103 vftab = kernel_data->table_vdw->data;
104 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
106 /* Avoid stupid compiler warnings */
107 jnrA = jnrB = jnrC = jnrD = 0;
116 for(iidx=0;iidx<4*DIM;iidx++)
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
138 fix0 = _mm_setzero_ps();
139 fiy0 = _mm_setzero_ps();
140 fiz0 = _mm_setzero_ps();
142 /* Load parameters for i particles */
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Reset potential sums */
146 vvdwsum = _mm_setzero_ps();
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
152 /* Get j neighbor index, and coordinate index */
157 j_coord_offsetA = DIM*jnrA;
158 j_coord_offsetB = DIM*jnrB;
159 j_coord_offsetC = DIM*jnrC;
160 j_coord_offsetD = DIM*jnrD;
162 /* load j atom coordinates */
163 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
164 x+j_coord_offsetC,x+j_coord_offsetD,
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_ps(ix0,jx0);
169 dy00 = _mm_sub_ps(iy0,jy0);
170 dz00 = _mm_sub_ps(iz0,jz0);
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
175 rinv00 = gmx_mm_invsqrt_ps(rsq00);
177 /* Load parameters for j particles */
178 vdwjidx0A = 2*vdwtype[jnrA+0];
179 vdwjidx0B = 2*vdwtype[jnrB+0];
180 vdwjidx0C = 2*vdwtype[jnrC+0];
181 vdwjidx0D = 2*vdwtype[jnrD+0];
183 /**************************
184 * CALCULATE INTERACTIONS *
185 **************************/
187 r00 = _mm_mul_ps(rsq00,rinv00);
189 /* Compute parameters for interactions between i and j atoms */
190 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
191 vdwparam+vdwioffset0+vdwjidx0B,
192 vdwparam+vdwioffset0+vdwjidx0C,
193 vdwparam+vdwioffset0+vdwjidx0D,
196 /* Calculate table index by multiplying r with table scale and truncate to integer */
197 rt = _mm_mul_ps(r00,vftabscale);
198 vfitab = _mm_cvttps_epi32(rt);
199 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
200 vfitab = _mm_slli_epi32(vfitab,3);
202 /* CUBIC SPLINE TABLE DISPERSION */
203 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
204 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
205 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
206 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
207 _MM_TRANSPOSE4_PS(Y,F,G,H);
208 Heps = _mm_mul_ps(vfeps,H);
209 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
210 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
211 vvdw6 = _mm_mul_ps(c6_00,VV);
212 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
213 fvdw6 = _mm_mul_ps(c6_00,FF);
215 /* CUBIC SPLINE TABLE REPULSION */
216 vfitab = _mm_add_epi32(vfitab,ifour);
217 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
218 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
219 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
220 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
221 _MM_TRANSPOSE4_PS(Y,F,G,H);
222 Heps = _mm_mul_ps(vfeps,H);
223 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
224 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
225 vvdw12 = _mm_mul_ps(c12_00,VV);
226 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
227 fvdw12 = _mm_mul_ps(c12_00,FF);
228 vvdw = _mm_add_ps(vvdw12,vvdw6);
229 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
231 /* Update potential sum for this i atom from the interaction with this j atom. */
232 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
236 /* Calculate temporary vectorial force */
237 tx = _mm_mul_ps(fscal,dx00);
238 ty = _mm_mul_ps(fscal,dy00);
239 tz = _mm_mul_ps(fscal,dz00);
241 /* Update vectorial force */
242 fix0 = _mm_add_ps(fix0,tx);
243 fiy0 = _mm_add_ps(fiy0,ty);
244 fiz0 = _mm_add_ps(fiz0,tz);
246 fjptrA = f+j_coord_offsetA;
247 fjptrB = f+j_coord_offsetB;
248 fjptrC = f+j_coord_offsetC;
249 fjptrD = f+j_coord_offsetD;
250 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
252 /* Inner loop uses 56 flops */
258 /* Get j neighbor index, and coordinate index */
259 jnrlistA = jjnr[jidx];
260 jnrlistB = jjnr[jidx+1];
261 jnrlistC = jjnr[jidx+2];
262 jnrlistD = jjnr[jidx+3];
263 /* Sign of each element will be negative for non-real atoms.
264 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
265 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
267 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
268 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
269 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
270 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
271 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
272 j_coord_offsetA = DIM*jnrA;
273 j_coord_offsetB = DIM*jnrB;
274 j_coord_offsetC = DIM*jnrC;
275 j_coord_offsetD = DIM*jnrD;
277 /* load j atom coordinates */
278 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
279 x+j_coord_offsetC,x+j_coord_offsetD,
282 /* Calculate displacement vector */
283 dx00 = _mm_sub_ps(ix0,jx0);
284 dy00 = _mm_sub_ps(iy0,jy0);
285 dz00 = _mm_sub_ps(iz0,jz0);
287 /* Calculate squared distance and things based on it */
288 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
290 rinv00 = gmx_mm_invsqrt_ps(rsq00);
292 /* Load parameters for j particles */
293 vdwjidx0A = 2*vdwtype[jnrA+0];
294 vdwjidx0B = 2*vdwtype[jnrB+0];
295 vdwjidx0C = 2*vdwtype[jnrC+0];
296 vdwjidx0D = 2*vdwtype[jnrD+0];
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 r00 = _mm_mul_ps(rsq00,rinv00);
303 r00 = _mm_andnot_ps(dummy_mask,r00);
305 /* Compute parameters for interactions between i and j atoms */
306 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
307 vdwparam+vdwioffset0+vdwjidx0B,
308 vdwparam+vdwioffset0+vdwjidx0C,
309 vdwparam+vdwioffset0+vdwjidx0D,
312 /* Calculate table index by multiplying r with table scale and truncate to integer */
313 rt = _mm_mul_ps(r00,vftabscale);
314 vfitab = _mm_cvttps_epi32(rt);
315 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
316 vfitab = _mm_slli_epi32(vfitab,3);
318 /* CUBIC SPLINE TABLE DISPERSION */
319 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
320 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
321 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
322 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
323 _MM_TRANSPOSE4_PS(Y,F,G,H);
324 Heps = _mm_mul_ps(vfeps,H);
325 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
326 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
327 vvdw6 = _mm_mul_ps(c6_00,VV);
328 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
329 fvdw6 = _mm_mul_ps(c6_00,FF);
331 /* CUBIC SPLINE TABLE REPULSION */
332 vfitab = _mm_add_epi32(vfitab,ifour);
333 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
334 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
335 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
336 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
337 _MM_TRANSPOSE4_PS(Y,F,G,H);
338 Heps = _mm_mul_ps(vfeps,H);
339 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
340 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
341 vvdw12 = _mm_mul_ps(c12_00,VV);
342 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
343 fvdw12 = _mm_mul_ps(c12_00,FF);
344 vvdw = _mm_add_ps(vvdw12,vvdw6);
345 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
349 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
353 fscal = _mm_andnot_ps(dummy_mask,fscal);
355 /* Calculate temporary vectorial force */
356 tx = _mm_mul_ps(fscal,dx00);
357 ty = _mm_mul_ps(fscal,dy00);
358 tz = _mm_mul_ps(fscal,dz00);
360 /* Update vectorial force */
361 fix0 = _mm_add_ps(fix0,tx);
362 fiy0 = _mm_add_ps(fiy0,ty);
363 fiz0 = _mm_add_ps(fiz0,tz);
365 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
366 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
367 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
368 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
369 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
371 /* Inner loop uses 57 flops */
374 /* End of innermost loop */
376 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
377 f+i_coord_offset,fshift+i_shift_offset);
380 /* Update potential energies */
381 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
383 /* Increment number of inner iterations */
384 inneriter += j_index_end - j_index_start;
386 /* Outer loop uses 7 flops */
389 /* Increment number of outer iterations */
392 /* Update outer/inner flops */
394 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*57);
397 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse4_1_single
398 * Electrostatics interaction: None
399 * VdW interaction: CubicSplineTable
400 * Geometry: Particle-Particle
401 * Calculate force/pot: Force
404 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_sse4_1_single
405 (t_nblist * gmx_restrict nlist,
406 rvec * gmx_restrict xx,
407 rvec * gmx_restrict ff,
408 t_forcerec * gmx_restrict fr,
409 t_mdatoms * gmx_restrict mdatoms,
410 nb_kernel_data_t * gmx_restrict kernel_data,
411 t_nrnb * gmx_restrict nrnb)
413 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
414 * just 0 for non-waters.
415 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
416 * jnr indices corresponding to data put in the four positions in the SIMD register.
418 int i_shift_offset,i_coord_offset,outeriter,inneriter;
419 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
420 int jnrA,jnrB,jnrC,jnrD;
421 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
422 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
423 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
425 real *shiftvec,*fshift,*x,*f;
426 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
428 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
430 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
431 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
432 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
433 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
435 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
438 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
439 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
441 __m128i ifour = _mm_set1_epi32(4);
442 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
444 __m128 dummy_mask,cutoff_mask;
445 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
446 __m128 one = _mm_set1_ps(1.0);
447 __m128 two = _mm_set1_ps(2.0);
453 jindex = nlist->jindex;
455 shiftidx = nlist->shift;
457 shiftvec = fr->shift_vec[0];
458 fshift = fr->fshift[0];
459 nvdwtype = fr->ntype;
461 vdwtype = mdatoms->typeA;
463 vftab = kernel_data->table_vdw->data;
464 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
466 /* Avoid stupid compiler warnings */
467 jnrA = jnrB = jnrC = jnrD = 0;
476 for(iidx=0;iidx<4*DIM;iidx++)
481 /* Start outer loop over neighborlists */
482 for(iidx=0; iidx<nri; iidx++)
484 /* Load shift vector for this list */
485 i_shift_offset = DIM*shiftidx[iidx];
487 /* Load limits for loop over neighbors */
488 j_index_start = jindex[iidx];
489 j_index_end = jindex[iidx+1];
491 /* Get outer coordinate index */
493 i_coord_offset = DIM*inr;
495 /* Load i particle coords and add shift vector */
496 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
498 fix0 = _mm_setzero_ps();
499 fiy0 = _mm_setzero_ps();
500 fiz0 = _mm_setzero_ps();
502 /* Load parameters for i particles */
503 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
505 /* Start inner kernel loop */
506 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
509 /* Get j neighbor index, and coordinate index */
514 j_coord_offsetA = DIM*jnrA;
515 j_coord_offsetB = DIM*jnrB;
516 j_coord_offsetC = DIM*jnrC;
517 j_coord_offsetD = DIM*jnrD;
519 /* load j atom coordinates */
520 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
521 x+j_coord_offsetC,x+j_coord_offsetD,
524 /* Calculate displacement vector */
525 dx00 = _mm_sub_ps(ix0,jx0);
526 dy00 = _mm_sub_ps(iy0,jy0);
527 dz00 = _mm_sub_ps(iz0,jz0);
529 /* Calculate squared distance and things based on it */
530 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
532 rinv00 = gmx_mm_invsqrt_ps(rsq00);
534 /* Load parameters for j particles */
535 vdwjidx0A = 2*vdwtype[jnrA+0];
536 vdwjidx0B = 2*vdwtype[jnrB+0];
537 vdwjidx0C = 2*vdwtype[jnrC+0];
538 vdwjidx0D = 2*vdwtype[jnrD+0];
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 r00 = _mm_mul_ps(rsq00,rinv00);
546 /* Compute parameters for interactions between i and j atoms */
547 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
548 vdwparam+vdwioffset0+vdwjidx0B,
549 vdwparam+vdwioffset0+vdwjidx0C,
550 vdwparam+vdwioffset0+vdwjidx0D,
553 /* Calculate table index by multiplying r with table scale and truncate to integer */
554 rt = _mm_mul_ps(r00,vftabscale);
555 vfitab = _mm_cvttps_epi32(rt);
556 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
557 vfitab = _mm_slli_epi32(vfitab,3);
559 /* CUBIC SPLINE TABLE DISPERSION */
560 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
561 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
562 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
563 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
564 _MM_TRANSPOSE4_PS(Y,F,G,H);
565 Heps = _mm_mul_ps(vfeps,H);
566 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
567 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
568 fvdw6 = _mm_mul_ps(c6_00,FF);
570 /* CUBIC SPLINE TABLE REPULSION */
571 vfitab = _mm_add_epi32(vfitab,ifour);
572 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
573 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
574 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
575 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
576 _MM_TRANSPOSE4_PS(Y,F,G,H);
577 Heps = _mm_mul_ps(vfeps,H);
578 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
579 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
580 fvdw12 = _mm_mul_ps(c12_00,FF);
581 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
585 /* Calculate temporary vectorial force */
586 tx = _mm_mul_ps(fscal,dx00);
587 ty = _mm_mul_ps(fscal,dy00);
588 tz = _mm_mul_ps(fscal,dz00);
590 /* Update vectorial force */
591 fix0 = _mm_add_ps(fix0,tx);
592 fiy0 = _mm_add_ps(fiy0,ty);
593 fiz0 = _mm_add_ps(fiz0,tz);
595 fjptrA = f+j_coord_offsetA;
596 fjptrB = f+j_coord_offsetB;
597 fjptrC = f+j_coord_offsetC;
598 fjptrD = f+j_coord_offsetD;
599 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
601 /* Inner loop uses 48 flops */
607 /* Get j neighbor index, and coordinate index */
608 jnrlistA = jjnr[jidx];
609 jnrlistB = jjnr[jidx+1];
610 jnrlistC = jjnr[jidx+2];
611 jnrlistD = jjnr[jidx+3];
612 /* Sign of each element will be negative for non-real atoms.
613 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
614 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
616 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
617 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
618 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
619 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
620 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
621 j_coord_offsetA = DIM*jnrA;
622 j_coord_offsetB = DIM*jnrB;
623 j_coord_offsetC = DIM*jnrC;
624 j_coord_offsetD = DIM*jnrD;
626 /* load j atom coordinates */
627 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
628 x+j_coord_offsetC,x+j_coord_offsetD,
631 /* Calculate displacement vector */
632 dx00 = _mm_sub_ps(ix0,jx0);
633 dy00 = _mm_sub_ps(iy0,jy0);
634 dz00 = _mm_sub_ps(iz0,jz0);
636 /* Calculate squared distance and things based on it */
637 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
639 rinv00 = gmx_mm_invsqrt_ps(rsq00);
641 /* Load parameters for j particles */
642 vdwjidx0A = 2*vdwtype[jnrA+0];
643 vdwjidx0B = 2*vdwtype[jnrB+0];
644 vdwjidx0C = 2*vdwtype[jnrC+0];
645 vdwjidx0D = 2*vdwtype[jnrD+0];
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 r00 = _mm_mul_ps(rsq00,rinv00);
652 r00 = _mm_andnot_ps(dummy_mask,r00);
654 /* Compute parameters for interactions between i and j atoms */
655 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
656 vdwparam+vdwioffset0+vdwjidx0B,
657 vdwparam+vdwioffset0+vdwjidx0C,
658 vdwparam+vdwioffset0+vdwjidx0D,
661 /* Calculate table index by multiplying r with table scale and truncate to integer */
662 rt = _mm_mul_ps(r00,vftabscale);
663 vfitab = _mm_cvttps_epi32(rt);
664 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
665 vfitab = _mm_slli_epi32(vfitab,3);
667 /* CUBIC SPLINE TABLE DISPERSION */
668 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
669 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
670 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
671 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
672 _MM_TRANSPOSE4_PS(Y,F,G,H);
673 Heps = _mm_mul_ps(vfeps,H);
674 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
675 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
676 fvdw6 = _mm_mul_ps(c6_00,FF);
678 /* CUBIC SPLINE TABLE REPULSION */
679 vfitab = _mm_add_epi32(vfitab,ifour);
680 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
681 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
682 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
683 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
684 _MM_TRANSPOSE4_PS(Y,F,G,H);
685 Heps = _mm_mul_ps(vfeps,H);
686 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
687 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
688 fvdw12 = _mm_mul_ps(c12_00,FF);
689 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
693 fscal = _mm_andnot_ps(dummy_mask,fscal);
695 /* Calculate temporary vectorial force */
696 tx = _mm_mul_ps(fscal,dx00);
697 ty = _mm_mul_ps(fscal,dy00);
698 tz = _mm_mul_ps(fscal,dz00);
700 /* Update vectorial force */
701 fix0 = _mm_add_ps(fix0,tx);
702 fiy0 = _mm_add_ps(fiy0,ty);
703 fiz0 = _mm_add_ps(fiz0,tz);
705 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
706 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
707 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
708 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
709 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
711 /* Inner loop uses 49 flops */
714 /* End of innermost loop */
716 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
717 f+i_coord_offset,fshift+i_shift_offset);
719 /* Increment number of inner iterations */
720 inneriter += j_index_end - j_index_start;
722 /* Outer loop uses 6 flops */
725 /* Increment number of outer iterations */
728 /* Update outer/inner flops */
730 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);