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_VdwLJSw_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: None
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecNone_VdwLJSw_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);
80 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
81 real rswitch_scalar,d_scalar;
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
99 vdwtype = mdatoms->typeA;
101 rcutoff_scalar = fr->rvdw;
102 rcutoff = _mm_set1_ps(rcutoff_scalar);
103 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
105 rswitch_scalar = fr->rvdw_switch;
106 rswitch = _mm_set1_ps(rswitch_scalar);
107 /* Setup switch parameters */
108 d_scalar = rcutoff_scalar-rswitch_scalar;
109 d = _mm_set1_ps(d_scalar);
110 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
111 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
112 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
113 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
114 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
115 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
117 /* Avoid stupid compiler warnings */
118 jnrA = jnrB = jnrC = jnrD = 0;
127 for(iidx=0;iidx<4*DIM;iidx++)
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm_setzero_ps();
150 fiy0 = _mm_setzero_ps();
151 fiz0 = _mm_setzero_ps();
153 /* Load parameters for i particles */
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 vvdwsum = _mm_setzero_ps();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
163 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
170 j_coord_offsetC = DIM*jnrC;
171 j_coord_offsetD = DIM*jnrD;
173 /* load j atom coordinates */
174 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
175 x+j_coord_offsetC,x+j_coord_offsetD,
178 /* Calculate displacement vector */
179 dx00 = _mm_sub_ps(ix0,jx0);
180 dy00 = _mm_sub_ps(iy0,jy0);
181 dz00 = _mm_sub_ps(iz0,jz0);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
186 rinv00 = gmx_mm_invsqrt_ps(rsq00);
188 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
190 /* Load parameters for j particles */
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
193 vdwjidx0C = 2*vdwtype[jnrC+0];
194 vdwjidx0D = 2*vdwtype[jnrD+0];
196 /**************************
197 * CALCULATE INTERACTIONS *
198 **************************/
200 if (gmx_mm_any_lt(rsq00,rcutoff2))
203 r00 = _mm_mul_ps(rsq00,rinv00);
205 /* Compute parameters for interactions between i and j atoms */
206 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,
208 vdwparam+vdwioffset0+vdwjidx0C,
209 vdwparam+vdwioffset0+vdwjidx0D,
212 /* LENNARD-JONES DISPERSION/REPULSION */
214 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
215 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
216 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
217 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
218 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
220 d = _mm_sub_ps(r00,rswitch);
221 d = _mm_max_ps(d,_mm_setzero_ps());
222 d2 = _mm_mul_ps(d,d);
223 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
225 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
227 /* Evaluate switch function */
228 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
229 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
230 vvdw = _mm_mul_ps(vvdw,sw);
231 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
233 /* Update potential sum for this i atom from the interaction with this j atom. */
234 vvdw = _mm_and_ps(vvdw,cutoff_mask);
235 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
239 fscal = _mm_and_ps(fscal,cutoff_mask);
241 /* Calculate temporary vectorial force */
242 tx = _mm_mul_ps(fscal,dx00);
243 ty = _mm_mul_ps(fscal,dy00);
244 tz = _mm_mul_ps(fscal,dz00);
246 /* Update vectorial force */
247 fix0 = _mm_add_ps(fix0,tx);
248 fiy0 = _mm_add_ps(fiy0,ty);
249 fiz0 = _mm_add_ps(fiz0,tz);
251 fjptrA = f+j_coord_offsetA;
252 fjptrB = f+j_coord_offsetB;
253 fjptrC = f+j_coord_offsetC;
254 fjptrD = f+j_coord_offsetD;
255 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
259 /* Inner loop uses 59 flops */
265 /* Get j neighbor index, and coordinate index */
266 jnrlistA = jjnr[jidx];
267 jnrlistB = jjnr[jidx+1];
268 jnrlistC = jjnr[jidx+2];
269 jnrlistD = jjnr[jidx+3];
270 /* Sign of each element will be negative for non-real atoms.
271 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
272 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
274 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
275 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
276 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
277 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
278 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
279 j_coord_offsetA = DIM*jnrA;
280 j_coord_offsetB = DIM*jnrB;
281 j_coord_offsetC = DIM*jnrC;
282 j_coord_offsetD = DIM*jnrD;
284 /* load j atom coordinates */
285 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
286 x+j_coord_offsetC,x+j_coord_offsetD,
289 /* Calculate displacement vector */
290 dx00 = _mm_sub_ps(ix0,jx0);
291 dy00 = _mm_sub_ps(iy0,jy0);
292 dz00 = _mm_sub_ps(iz0,jz0);
294 /* Calculate squared distance and things based on it */
295 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
297 rinv00 = gmx_mm_invsqrt_ps(rsq00);
299 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
301 /* Load parameters for j particles */
302 vdwjidx0A = 2*vdwtype[jnrA+0];
303 vdwjidx0B = 2*vdwtype[jnrB+0];
304 vdwjidx0C = 2*vdwtype[jnrC+0];
305 vdwjidx0D = 2*vdwtype[jnrD+0];
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm_any_lt(rsq00,rcutoff2))
314 r00 = _mm_mul_ps(rsq00,rinv00);
315 r00 = _mm_andnot_ps(dummy_mask,r00);
317 /* Compute parameters for interactions between i and j atoms */
318 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
319 vdwparam+vdwioffset0+vdwjidx0B,
320 vdwparam+vdwioffset0+vdwjidx0C,
321 vdwparam+vdwioffset0+vdwjidx0D,
324 /* LENNARD-JONES DISPERSION/REPULSION */
326 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
327 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
328 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
329 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
330 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
332 d = _mm_sub_ps(r00,rswitch);
333 d = _mm_max_ps(d,_mm_setzero_ps());
334 d2 = _mm_mul_ps(d,d);
335 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
337 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
339 /* Evaluate switch function */
340 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
341 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
342 vvdw = _mm_mul_ps(vvdw,sw);
343 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 vvdw = _mm_and_ps(vvdw,cutoff_mask);
347 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
348 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
352 fscal = _mm_and_ps(fscal,cutoff_mask);
354 fscal = _mm_andnot_ps(dummy_mask,fscal);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_ps(fscal,dx00);
358 ty = _mm_mul_ps(fscal,dy00);
359 tz = _mm_mul_ps(fscal,dz00);
361 /* Update vectorial force */
362 fix0 = _mm_add_ps(fix0,tx);
363 fiy0 = _mm_add_ps(fiy0,ty);
364 fiz0 = _mm_add_ps(fiz0,tz);
366 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
367 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
368 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
369 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
370 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
374 /* Inner loop uses 60 flops */
377 /* End of innermost loop */
379 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
380 f+i_coord_offset,fshift+i_shift_offset);
383 /* Update potential energies */
384 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
386 /* Increment number of inner iterations */
387 inneriter += j_index_end - j_index_start;
389 /* Outer loop uses 7 flops */
392 /* Increment number of outer iterations */
395 /* Update outer/inner flops */
397 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*60);
400 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_sse4_1_single
401 * Electrostatics interaction: None
402 * VdW interaction: LennardJones
403 * Geometry: Particle-Particle
404 * Calculate force/pot: Force
407 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_sse4_1_single
408 (t_nblist * gmx_restrict nlist,
409 rvec * gmx_restrict xx,
410 rvec * gmx_restrict ff,
411 t_forcerec * gmx_restrict fr,
412 t_mdatoms * gmx_restrict mdatoms,
413 nb_kernel_data_t * gmx_restrict kernel_data,
414 t_nrnb * gmx_restrict nrnb)
416 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
417 * just 0 for non-waters.
418 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
419 * jnr indices corresponding to data put in the four positions in the SIMD register.
421 int i_shift_offset,i_coord_offset,outeriter,inneriter;
422 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
423 int jnrA,jnrB,jnrC,jnrD;
424 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
425 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
426 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
428 real *shiftvec,*fshift,*x,*f;
429 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
431 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
433 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
434 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
435 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
436 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
438 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
441 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
442 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
443 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
444 real rswitch_scalar,d_scalar;
445 __m128 dummy_mask,cutoff_mask;
446 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
447 __m128 one = _mm_set1_ps(1.0);
448 __m128 two = _mm_set1_ps(2.0);
454 jindex = nlist->jindex;
456 shiftidx = nlist->shift;
458 shiftvec = fr->shift_vec[0];
459 fshift = fr->fshift[0];
460 nvdwtype = fr->ntype;
462 vdwtype = mdatoms->typeA;
464 rcutoff_scalar = fr->rvdw;
465 rcutoff = _mm_set1_ps(rcutoff_scalar);
466 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
468 rswitch_scalar = fr->rvdw_switch;
469 rswitch = _mm_set1_ps(rswitch_scalar);
470 /* Setup switch parameters */
471 d_scalar = rcutoff_scalar-rswitch_scalar;
472 d = _mm_set1_ps(d_scalar);
473 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
474 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
475 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
476 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
477 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
478 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
480 /* Avoid stupid compiler warnings */
481 jnrA = jnrB = jnrC = jnrD = 0;
490 for(iidx=0;iidx<4*DIM;iidx++)
495 /* Start outer loop over neighborlists */
496 for(iidx=0; iidx<nri; iidx++)
498 /* Load shift vector for this list */
499 i_shift_offset = DIM*shiftidx[iidx];
501 /* Load limits for loop over neighbors */
502 j_index_start = jindex[iidx];
503 j_index_end = jindex[iidx+1];
505 /* Get outer coordinate index */
507 i_coord_offset = DIM*inr;
509 /* Load i particle coords and add shift vector */
510 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
512 fix0 = _mm_setzero_ps();
513 fiy0 = _mm_setzero_ps();
514 fiz0 = _mm_setzero_ps();
516 /* Load parameters for i particles */
517 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
519 /* Start inner kernel loop */
520 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
523 /* Get j neighbor index, and coordinate index */
528 j_coord_offsetA = DIM*jnrA;
529 j_coord_offsetB = DIM*jnrB;
530 j_coord_offsetC = DIM*jnrC;
531 j_coord_offsetD = DIM*jnrD;
533 /* load j atom coordinates */
534 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
535 x+j_coord_offsetC,x+j_coord_offsetD,
538 /* Calculate displacement vector */
539 dx00 = _mm_sub_ps(ix0,jx0);
540 dy00 = _mm_sub_ps(iy0,jy0);
541 dz00 = _mm_sub_ps(iz0,jz0);
543 /* Calculate squared distance and things based on it */
544 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
546 rinv00 = gmx_mm_invsqrt_ps(rsq00);
548 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
550 /* Load parameters for j particles */
551 vdwjidx0A = 2*vdwtype[jnrA+0];
552 vdwjidx0B = 2*vdwtype[jnrB+0];
553 vdwjidx0C = 2*vdwtype[jnrC+0];
554 vdwjidx0D = 2*vdwtype[jnrD+0];
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 if (gmx_mm_any_lt(rsq00,rcutoff2))
563 r00 = _mm_mul_ps(rsq00,rinv00);
565 /* Compute parameters for interactions between i and j atoms */
566 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
567 vdwparam+vdwioffset0+vdwjidx0B,
568 vdwparam+vdwioffset0+vdwjidx0C,
569 vdwparam+vdwioffset0+vdwjidx0D,
572 /* LENNARD-JONES DISPERSION/REPULSION */
574 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
575 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
576 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
577 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
578 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
580 d = _mm_sub_ps(r00,rswitch);
581 d = _mm_max_ps(d,_mm_setzero_ps());
582 d2 = _mm_mul_ps(d,d);
583 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
585 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
587 /* Evaluate switch function */
588 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
589 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
590 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
594 fscal = _mm_and_ps(fscal,cutoff_mask);
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_ps(fscal,dx00);
598 ty = _mm_mul_ps(fscal,dy00);
599 tz = _mm_mul_ps(fscal,dz00);
601 /* Update vectorial force */
602 fix0 = _mm_add_ps(fix0,tx);
603 fiy0 = _mm_add_ps(fiy0,ty);
604 fiz0 = _mm_add_ps(fiz0,tz);
606 fjptrA = f+j_coord_offsetA;
607 fjptrB = f+j_coord_offsetB;
608 fjptrC = f+j_coord_offsetC;
609 fjptrD = f+j_coord_offsetD;
610 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
614 /* Inner loop uses 56 flops */
620 /* Get j neighbor index, and coordinate index */
621 jnrlistA = jjnr[jidx];
622 jnrlistB = jjnr[jidx+1];
623 jnrlistC = jjnr[jidx+2];
624 jnrlistD = jjnr[jidx+3];
625 /* Sign of each element will be negative for non-real atoms.
626 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
627 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
629 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
630 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
631 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
632 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
633 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
634 j_coord_offsetA = DIM*jnrA;
635 j_coord_offsetB = DIM*jnrB;
636 j_coord_offsetC = DIM*jnrC;
637 j_coord_offsetD = DIM*jnrD;
639 /* load j atom coordinates */
640 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
641 x+j_coord_offsetC,x+j_coord_offsetD,
644 /* Calculate displacement vector */
645 dx00 = _mm_sub_ps(ix0,jx0);
646 dy00 = _mm_sub_ps(iy0,jy0);
647 dz00 = _mm_sub_ps(iz0,jz0);
649 /* Calculate squared distance and things based on it */
650 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
652 rinv00 = gmx_mm_invsqrt_ps(rsq00);
654 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
656 /* Load parameters for j particles */
657 vdwjidx0A = 2*vdwtype[jnrA+0];
658 vdwjidx0B = 2*vdwtype[jnrB+0];
659 vdwjidx0C = 2*vdwtype[jnrC+0];
660 vdwjidx0D = 2*vdwtype[jnrD+0];
662 /**************************
663 * CALCULATE INTERACTIONS *
664 **************************/
666 if (gmx_mm_any_lt(rsq00,rcutoff2))
669 r00 = _mm_mul_ps(rsq00,rinv00);
670 r00 = _mm_andnot_ps(dummy_mask,r00);
672 /* Compute parameters for interactions between i and j atoms */
673 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
674 vdwparam+vdwioffset0+vdwjidx0B,
675 vdwparam+vdwioffset0+vdwjidx0C,
676 vdwparam+vdwioffset0+vdwjidx0D,
679 /* LENNARD-JONES DISPERSION/REPULSION */
681 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
682 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
683 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
684 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
685 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
687 d = _mm_sub_ps(r00,rswitch);
688 d = _mm_max_ps(d,_mm_setzero_ps());
689 d2 = _mm_mul_ps(d,d);
690 sw = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
692 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
694 /* Evaluate switch function */
695 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
696 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
697 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
701 fscal = _mm_and_ps(fscal,cutoff_mask);
703 fscal = _mm_andnot_ps(dummy_mask,fscal);
705 /* Calculate temporary vectorial force */
706 tx = _mm_mul_ps(fscal,dx00);
707 ty = _mm_mul_ps(fscal,dy00);
708 tz = _mm_mul_ps(fscal,dz00);
710 /* Update vectorial force */
711 fix0 = _mm_add_ps(fix0,tx);
712 fiy0 = _mm_add_ps(fiy0,ty);
713 fiz0 = _mm_add_ps(fiz0,tz);
715 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
716 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
717 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
718 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
719 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
723 /* Inner loop uses 57 flops */
726 /* End of innermost loop */
728 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
729 f+i_coord_offset,fshift+i_shift_offset);
731 /* Increment number of inner iterations */
732 inneriter += j_index_end - j_index_start;
734 /* Outer loop uses 6 flops */
737 /* Increment number of outer iterations */
740 /* Update outer/inner flops */
742 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*57);