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_ElecRFCut_VdwLJSw_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_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;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
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);
88 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
89 real rswitch_scalar,d_scalar;
90 __m128 dummy_mask,cutoff_mask;
91 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
92 __m128 one = _mm_set1_ps(1.0);
93 __m128 two = _mm_set1_ps(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm_set1_ps(fr->epsfac);
106 charge = mdatoms->chargeA;
107 krf = _mm_set1_ps(fr->ic->k_rf);
108 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
109 crf = _mm_set1_ps(fr->ic->c_rf);
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 /* Setup water-specific parameters */
115 inr = nlist->iinr[0];
116 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
117 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
118 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
121 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
122 rcutoff_scalar = fr->rcoulomb;
123 rcutoff = _mm_set1_ps(rcutoff_scalar);
124 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
126 rswitch_scalar = fr->rvdw_switch;
127 rswitch = _mm_set1_ps(rswitch_scalar);
128 /* Setup switch parameters */
129 d_scalar = rcutoff_scalar-rswitch_scalar;
130 d = _mm_set1_ps(d_scalar);
131 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
132 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
133 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
134 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
135 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
171 fix0 = _mm_setzero_ps();
172 fiy0 = _mm_setzero_ps();
173 fiz0 = _mm_setzero_ps();
174 fix1 = _mm_setzero_ps();
175 fiy1 = _mm_setzero_ps();
176 fiz1 = _mm_setzero_ps();
177 fix2 = _mm_setzero_ps();
178 fiy2 = _mm_setzero_ps();
179 fiz2 = _mm_setzero_ps();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_ps();
183 vvdwsum = _mm_setzero_ps();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_ps(ix0,jx0);
206 dy00 = _mm_sub_ps(iy0,jy0);
207 dz00 = _mm_sub_ps(iz0,jz0);
208 dx10 = _mm_sub_ps(ix1,jx0);
209 dy10 = _mm_sub_ps(iy1,jy0);
210 dz10 = _mm_sub_ps(iz1,jz0);
211 dx20 = _mm_sub_ps(ix2,jx0);
212 dy20 = _mm_sub_ps(iy2,jy0);
213 dz20 = _mm_sub_ps(iz2,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);
220 rinv00 = gmx_mm_invsqrt_ps(rsq00);
221 rinv10 = gmx_mm_invsqrt_ps(rsq10);
222 rinv20 = gmx_mm_invsqrt_ps(rsq20);
224 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
225 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
226 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
230 charge+jnrC+0,charge+jnrD+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
233 vdwjidx0C = 2*vdwtype[jnrC+0];
234 vdwjidx0D = 2*vdwtype[jnrD+0];
236 fjx0 = _mm_setzero_ps();
237 fjy0 = _mm_setzero_ps();
238 fjz0 = _mm_setzero_ps();
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 if (gmx_mm_any_lt(rsq00,rcutoff2))
247 r00 = _mm_mul_ps(rsq00,rinv00);
249 /* Compute parameters for interactions between i and j atoms */
250 qq00 = _mm_mul_ps(iq0,jq0);
251 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
252 vdwparam+vdwioffset0+vdwjidx0B,
253 vdwparam+vdwioffset0+vdwjidx0C,
254 vdwparam+vdwioffset0+vdwjidx0D,
257 /* REACTION-FIELD ELECTROSTATICS */
258 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
259 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
261 /* LENNARD-JONES DISPERSION/REPULSION */
263 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
264 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
265 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
266 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
267 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
269 d = _mm_sub_ps(r00,rswitch);
270 d = _mm_max_ps(d,_mm_setzero_ps());
271 d2 = _mm_mul_ps(d,d);
272 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)))))));
274 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
276 /* Evaluate switch function */
277 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
278 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
279 vvdw = _mm_mul_ps(vvdw,sw);
280 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velec = _mm_and_ps(velec,cutoff_mask);
284 velecsum = _mm_add_ps(velecsum,velec);
285 vvdw = _mm_and_ps(vvdw,cutoff_mask);
286 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
288 fscal = _mm_add_ps(felec,fvdw);
290 fscal = _mm_and_ps(fscal,cutoff_mask);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_ps(fscal,dx00);
294 ty = _mm_mul_ps(fscal,dy00);
295 tz = _mm_mul_ps(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm_add_ps(fix0,tx);
299 fiy0 = _mm_add_ps(fiy0,ty);
300 fiz0 = _mm_add_ps(fiz0,tz);
302 fjx0 = _mm_add_ps(fjx0,tx);
303 fjy0 = _mm_add_ps(fjy0,ty);
304 fjz0 = _mm_add_ps(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq10,rcutoff2))
315 /* Compute parameters for interactions between i and j atoms */
316 qq10 = _mm_mul_ps(iq1,jq0);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
320 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
322 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velec = _mm_and_ps(velec,cutoff_mask);
326 velecsum = _mm_add_ps(velecsum,velec);
330 fscal = _mm_and_ps(fscal,cutoff_mask);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_ps(fscal,dx10);
334 ty = _mm_mul_ps(fscal,dy10);
335 tz = _mm_mul_ps(fscal,dz10);
337 /* Update vectorial force */
338 fix1 = _mm_add_ps(fix1,tx);
339 fiy1 = _mm_add_ps(fiy1,ty);
340 fiz1 = _mm_add_ps(fiz1,tz);
342 fjx0 = _mm_add_ps(fjx0,tx);
343 fjy0 = _mm_add_ps(fjy0,ty);
344 fjz0 = _mm_add_ps(fjz0,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 if (gmx_mm_any_lt(rsq20,rcutoff2))
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm_mul_ps(iq2,jq0);
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
360 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
362 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velec = _mm_and_ps(velec,cutoff_mask);
366 velecsum = _mm_add_ps(velecsum,velec);
370 fscal = _mm_and_ps(fscal,cutoff_mask);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_ps(fscal,dx20);
374 ty = _mm_mul_ps(fscal,dy20);
375 tz = _mm_mul_ps(fscal,dz20);
377 /* Update vectorial force */
378 fix2 = _mm_add_ps(fix2,tx);
379 fiy2 = _mm_add_ps(fiy2,ty);
380 fiz2 = _mm_add_ps(fiz2,tz);
382 fjx0 = _mm_add_ps(fjx0,tx);
383 fjy0 = _mm_add_ps(fjy0,ty);
384 fjz0 = _mm_add_ps(fjz0,tz);
388 fjptrA = f+j_coord_offsetA;
389 fjptrB = f+j_coord_offsetB;
390 fjptrC = f+j_coord_offsetC;
391 fjptrD = f+j_coord_offsetD;
393 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
395 /* Inner loop uses 142 flops */
401 /* Get j neighbor index, and coordinate index */
402 jnrlistA = jjnr[jidx];
403 jnrlistB = jjnr[jidx+1];
404 jnrlistC = jjnr[jidx+2];
405 jnrlistD = jjnr[jidx+3];
406 /* Sign of each element will be negative for non-real atoms.
407 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
408 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
410 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
411 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
412 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
413 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
414 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
415 j_coord_offsetA = DIM*jnrA;
416 j_coord_offsetB = DIM*jnrB;
417 j_coord_offsetC = DIM*jnrC;
418 j_coord_offsetD = DIM*jnrD;
420 /* load j atom coordinates */
421 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
422 x+j_coord_offsetC,x+j_coord_offsetD,
425 /* Calculate displacement vector */
426 dx00 = _mm_sub_ps(ix0,jx0);
427 dy00 = _mm_sub_ps(iy0,jy0);
428 dz00 = _mm_sub_ps(iz0,jz0);
429 dx10 = _mm_sub_ps(ix1,jx0);
430 dy10 = _mm_sub_ps(iy1,jy0);
431 dz10 = _mm_sub_ps(iz1,jz0);
432 dx20 = _mm_sub_ps(ix2,jx0);
433 dy20 = _mm_sub_ps(iy2,jy0);
434 dz20 = _mm_sub_ps(iz2,jz0);
436 /* Calculate squared distance and things based on it */
437 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
438 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
439 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
441 rinv00 = gmx_mm_invsqrt_ps(rsq00);
442 rinv10 = gmx_mm_invsqrt_ps(rsq10);
443 rinv20 = gmx_mm_invsqrt_ps(rsq20);
445 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
446 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
447 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
449 /* Load parameters for j particles */
450 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
451 charge+jnrC+0,charge+jnrD+0);
452 vdwjidx0A = 2*vdwtype[jnrA+0];
453 vdwjidx0B = 2*vdwtype[jnrB+0];
454 vdwjidx0C = 2*vdwtype[jnrC+0];
455 vdwjidx0D = 2*vdwtype[jnrD+0];
457 fjx0 = _mm_setzero_ps();
458 fjy0 = _mm_setzero_ps();
459 fjz0 = _mm_setzero_ps();
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 if (gmx_mm_any_lt(rsq00,rcutoff2))
468 r00 = _mm_mul_ps(rsq00,rinv00);
469 r00 = _mm_andnot_ps(dummy_mask,r00);
471 /* Compute parameters for interactions between i and j atoms */
472 qq00 = _mm_mul_ps(iq0,jq0);
473 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
474 vdwparam+vdwioffset0+vdwjidx0B,
475 vdwparam+vdwioffset0+vdwjidx0C,
476 vdwparam+vdwioffset0+vdwjidx0D,
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
481 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
483 /* LENNARD-JONES DISPERSION/REPULSION */
485 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
486 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
487 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
488 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
489 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
491 d = _mm_sub_ps(r00,rswitch);
492 d = _mm_max_ps(d,_mm_setzero_ps());
493 d2 = _mm_mul_ps(d,d);
494 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)))))));
496 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
498 /* Evaluate switch function */
499 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
500 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
501 vvdw = _mm_mul_ps(vvdw,sw);
502 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _mm_and_ps(velec,cutoff_mask);
506 velec = _mm_andnot_ps(dummy_mask,velec);
507 velecsum = _mm_add_ps(velecsum,velec);
508 vvdw = _mm_and_ps(vvdw,cutoff_mask);
509 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
510 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
512 fscal = _mm_add_ps(felec,fvdw);
514 fscal = _mm_and_ps(fscal,cutoff_mask);
516 fscal = _mm_andnot_ps(dummy_mask,fscal);
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_ps(fscal,dx00);
520 ty = _mm_mul_ps(fscal,dy00);
521 tz = _mm_mul_ps(fscal,dz00);
523 /* Update vectorial force */
524 fix0 = _mm_add_ps(fix0,tx);
525 fiy0 = _mm_add_ps(fiy0,ty);
526 fiz0 = _mm_add_ps(fiz0,tz);
528 fjx0 = _mm_add_ps(fjx0,tx);
529 fjy0 = _mm_add_ps(fjy0,ty);
530 fjz0 = _mm_add_ps(fjz0,tz);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 if (gmx_mm_any_lt(rsq10,rcutoff2))
541 /* Compute parameters for interactions between i and j atoms */
542 qq10 = _mm_mul_ps(iq1,jq0);
544 /* REACTION-FIELD ELECTROSTATICS */
545 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
546 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
548 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velec = _mm_and_ps(velec,cutoff_mask);
552 velec = _mm_andnot_ps(dummy_mask,velec);
553 velecsum = _mm_add_ps(velecsum,velec);
557 fscal = _mm_and_ps(fscal,cutoff_mask);
559 fscal = _mm_andnot_ps(dummy_mask,fscal);
561 /* Calculate temporary vectorial force */
562 tx = _mm_mul_ps(fscal,dx10);
563 ty = _mm_mul_ps(fscal,dy10);
564 tz = _mm_mul_ps(fscal,dz10);
566 /* Update vectorial force */
567 fix1 = _mm_add_ps(fix1,tx);
568 fiy1 = _mm_add_ps(fiy1,ty);
569 fiz1 = _mm_add_ps(fiz1,tz);
571 fjx0 = _mm_add_ps(fjx0,tx);
572 fjy0 = _mm_add_ps(fjy0,ty);
573 fjz0 = _mm_add_ps(fjz0,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 if (gmx_mm_any_lt(rsq20,rcutoff2))
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm_mul_ps(iq2,jq0);
587 /* REACTION-FIELD ELECTROSTATICS */
588 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
589 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
591 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm_and_ps(velec,cutoff_mask);
595 velec = _mm_andnot_ps(dummy_mask,velec);
596 velecsum = _mm_add_ps(velecsum,velec);
600 fscal = _mm_and_ps(fscal,cutoff_mask);
602 fscal = _mm_andnot_ps(dummy_mask,fscal);
604 /* Calculate temporary vectorial force */
605 tx = _mm_mul_ps(fscal,dx20);
606 ty = _mm_mul_ps(fscal,dy20);
607 tz = _mm_mul_ps(fscal,dz20);
609 /* Update vectorial force */
610 fix2 = _mm_add_ps(fix2,tx);
611 fiy2 = _mm_add_ps(fiy2,ty);
612 fiz2 = _mm_add_ps(fiz2,tz);
614 fjx0 = _mm_add_ps(fjx0,tx);
615 fjy0 = _mm_add_ps(fjy0,ty);
616 fjz0 = _mm_add_ps(fjz0,tz);
620 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
621 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
622 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
623 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
625 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
627 /* Inner loop uses 143 flops */
630 /* End of innermost loop */
632 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
633 f+i_coord_offset,fshift+i_shift_offset);
636 /* Update potential energies */
637 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
638 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
640 /* Increment number of inner iterations */
641 inneriter += j_index_end - j_index_start;
643 /* Outer loop uses 20 flops */
646 /* Increment number of outer iterations */
649 /* Update outer/inner flops */
651 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*143);
654 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single
655 * Electrostatics interaction: ReactionField
656 * VdW interaction: LennardJones
657 * Geometry: Water3-Particle
658 * Calculate force/pot: Force
661 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_sse4_1_single
662 (t_nblist * gmx_restrict nlist,
663 rvec * gmx_restrict xx,
664 rvec * gmx_restrict ff,
665 t_forcerec * gmx_restrict fr,
666 t_mdatoms * gmx_restrict mdatoms,
667 nb_kernel_data_t * gmx_restrict kernel_data,
668 t_nrnb * gmx_restrict nrnb)
670 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
671 * just 0 for non-waters.
672 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
673 * jnr indices corresponding to data put in the four positions in the SIMD register.
675 int i_shift_offset,i_coord_offset,outeriter,inneriter;
676 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
677 int jnrA,jnrB,jnrC,jnrD;
678 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
679 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
680 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
682 real *shiftvec,*fshift,*x,*f;
683 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
685 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
687 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
689 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
691 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
692 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
693 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
694 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
695 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
696 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
697 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
700 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
703 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
704 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
705 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
706 real rswitch_scalar,d_scalar;
707 __m128 dummy_mask,cutoff_mask;
708 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
709 __m128 one = _mm_set1_ps(1.0);
710 __m128 two = _mm_set1_ps(2.0);
716 jindex = nlist->jindex;
718 shiftidx = nlist->shift;
720 shiftvec = fr->shift_vec[0];
721 fshift = fr->fshift[0];
722 facel = _mm_set1_ps(fr->epsfac);
723 charge = mdatoms->chargeA;
724 krf = _mm_set1_ps(fr->ic->k_rf);
725 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
726 crf = _mm_set1_ps(fr->ic->c_rf);
727 nvdwtype = fr->ntype;
729 vdwtype = mdatoms->typeA;
731 /* Setup water-specific parameters */
732 inr = nlist->iinr[0];
733 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
734 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
735 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
736 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
738 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
739 rcutoff_scalar = fr->rcoulomb;
740 rcutoff = _mm_set1_ps(rcutoff_scalar);
741 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
743 rswitch_scalar = fr->rvdw_switch;
744 rswitch = _mm_set1_ps(rswitch_scalar);
745 /* Setup switch parameters */
746 d_scalar = rcutoff_scalar-rswitch_scalar;
747 d = _mm_set1_ps(d_scalar);
748 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
749 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
750 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
751 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
752 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
753 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
755 /* Avoid stupid compiler warnings */
756 jnrA = jnrB = jnrC = jnrD = 0;
765 for(iidx=0;iidx<4*DIM;iidx++)
770 /* Start outer loop over neighborlists */
771 for(iidx=0; iidx<nri; iidx++)
773 /* Load shift vector for this list */
774 i_shift_offset = DIM*shiftidx[iidx];
776 /* Load limits for loop over neighbors */
777 j_index_start = jindex[iidx];
778 j_index_end = jindex[iidx+1];
780 /* Get outer coordinate index */
782 i_coord_offset = DIM*inr;
784 /* Load i particle coords and add shift vector */
785 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
786 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
788 fix0 = _mm_setzero_ps();
789 fiy0 = _mm_setzero_ps();
790 fiz0 = _mm_setzero_ps();
791 fix1 = _mm_setzero_ps();
792 fiy1 = _mm_setzero_ps();
793 fiz1 = _mm_setzero_ps();
794 fix2 = _mm_setzero_ps();
795 fiy2 = _mm_setzero_ps();
796 fiz2 = _mm_setzero_ps();
798 /* Start inner kernel loop */
799 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
802 /* Get j neighbor index, and coordinate index */
807 j_coord_offsetA = DIM*jnrA;
808 j_coord_offsetB = DIM*jnrB;
809 j_coord_offsetC = DIM*jnrC;
810 j_coord_offsetD = DIM*jnrD;
812 /* load j atom coordinates */
813 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
814 x+j_coord_offsetC,x+j_coord_offsetD,
817 /* Calculate displacement vector */
818 dx00 = _mm_sub_ps(ix0,jx0);
819 dy00 = _mm_sub_ps(iy0,jy0);
820 dz00 = _mm_sub_ps(iz0,jz0);
821 dx10 = _mm_sub_ps(ix1,jx0);
822 dy10 = _mm_sub_ps(iy1,jy0);
823 dz10 = _mm_sub_ps(iz1,jz0);
824 dx20 = _mm_sub_ps(ix2,jx0);
825 dy20 = _mm_sub_ps(iy2,jy0);
826 dz20 = _mm_sub_ps(iz2,jz0);
828 /* Calculate squared distance and things based on it */
829 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
830 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
831 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
833 rinv00 = gmx_mm_invsqrt_ps(rsq00);
834 rinv10 = gmx_mm_invsqrt_ps(rsq10);
835 rinv20 = gmx_mm_invsqrt_ps(rsq20);
837 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
838 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
839 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
841 /* Load parameters for j particles */
842 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
843 charge+jnrC+0,charge+jnrD+0);
844 vdwjidx0A = 2*vdwtype[jnrA+0];
845 vdwjidx0B = 2*vdwtype[jnrB+0];
846 vdwjidx0C = 2*vdwtype[jnrC+0];
847 vdwjidx0D = 2*vdwtype[jnrD+0];
849 fjx0 = _mm_setzero_ps();
850 fjy0 = _mm_setzero_ps();
851 fjz0 = _mm_setzero_ps();
853 /**************************
854 * CALCULATE INTERACTIONS *
855 **************************/
857 if (gmx_mm_any_lt(rsq00,rcutoff2))
860 r00 = _mm_mul_ps(rsq00,rinv00);
862 /* Compute parameters for interactions between i and j atoms */
863 qq00 = _mm_mul_ps(iq0,jq0);
864 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
865 vdwparam+vdwioffset0+vdwjidx0B,
866 vdwparam+vdwioffset0+vdwjidx0C,
867 vdwparam+vdwioffset0+vdwjidx0D,
870 /* REACTION-FIELD ELECTROSTATICS */
871 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
873 /* LENNARD-JONES DISPERSION/REPULSION */
875 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
876 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
877 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
878 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
879 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
881 d = _mm_sub_ps(r00,rswitch);
882 d = _mm_max_ps(d,_mm_setzero_ps());
883 d2 = _mm_mul_ps(d,d);
884 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)))))));
886 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
888 /* Evaluate switch function */
889 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
890 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
891 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
893 fscal = _mm_add_ps(felec,fvdw);
895 fscal = _mm_and_ps(fscal,cutoff_mask);
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_ps(fscal,dx00);
899 ty = _mm_mul_ps(fscal,dy00);
900 tz = _mm_mul_ps(fscal,dz00);
902 /* Update vectorial force */
903 fix0 = _mm_add_ps(fix0,tx);
904 fiy0 = _mm_add_ps(fiy0,ty);
905 fiz0 = _mm_add_ps(fiz0,tz);
907 fjx0 = _mm_add_ps(fjx0,tx);
908 fjy0 = _mm_add_ps(fjy0,ty);
909 fjz0 = _mm_add_ps(fjz0,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq10,rcutoff2))
920 /* Compute parameters for interactions between i and j atoms */
921 qq10 = _mm_mul_ps(iq1,jq0);
923 /* REACTION-FIELD ELECTROSTATICS */
924 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
926 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
930 fscal = _mm_and_ps(fscal,cutoff_mask);
932 /* Calculate temporary vectorial force */
933 tx = _mm_mul_ps(fscal,dx10);
934 ty = _mm_mul_ps(fscal,dy10);
935 tz = _mm_mul_ps(fscal,dz10);
937 /* Update vectorial force */
938 fix1 = _mm_add_ps(fix1,tx);
939 fiy1 = _mm_add_ps(fiy1,ty);
940 fiz1 = _mm_add_ps(fiz1,tz);
942 fjx0 = _mm_add_ps(fjx0,tx);
943 fjy0 = _mm_add_ps(fjy0,ty);
944 fjz0 = _mm_add_ps(fjz0,tz);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 if (gmx_mm_any_lt(rsq20,rcutoff2))
955 /* Compute parameters for interactions between i and j atoms */
956 qq20 = _mm_mul_ps(iq2,jq0);
958 /* REACTION-FIELD ELECTROSTATICS */
959 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
961 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
965 fscal = _mm_and_ps(fscal,cutoff_mask);
967 /* Calculate temporary vectorial force */
968 tx = _mm_mul_ps(fscal,dx20);
969 ty = _mm_mul_ps(fscal,dy20);
970 tz = _mm_mul_ps(fscal,dz20);
972 /* Update vectorial force */
973 fix2 = _mm_add_ps(fix2,tx);
974 fiy2 = _mm_add_ps(fiy2,ty);
975 fiz2 = _mm_add_ps(fiz2,tz);
977 fjx0 = _mm_add_ps(fjx0,tx);
978 fjy0 = _mm_add_ps(fjy0,ty);
979 fjz0 = _mm_add_ps(fjz0,tz);
983 fjptrA = f+j_coord_offsetA;
984 fjptrB = f+j_coord_offsetB;
985 fjptrC = f+j_coord_offsetC;
986 fjptrD = f+j_coord_offsetD;
988 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
990 /* Inner loop uses 121 flops */
996 /* Get j neighbor index, and coordinate index */
997 jnrlistA = jjnr[jidx];
998 jnrlistB = jjnr[jidx+1];
999 jnrlistC = jjnr[jidx+2];
1000 jnrlistD = jjnr[jidx+3];
1001 /* Sign of each element will be negative for non-real atoms.
1002 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1003 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1005 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1006 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1007 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1008 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1009 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1010 j_coord_offsetA = DIM*jnrA;
1011 j_coord_offsetB = DIM*jnrB;
1012 j_coord_offsetC = DIM*jnrC;
1013 j_coord_offsetD = DIM*jnrD;
1015 /* load j atom coordinates */
1016 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1017 x+j_coord_offsetC,x+j_coord_offsetD,
1020 /* Calculate displacement vector */
1021 dx00 = _mm_sub_ps(ix0,jx0);
1022 dy00 = _mm_sub_ps(iy0,jy0);
1023 dz00 = _mm_sub_ps(iz0,jz0);
1024 dx10 = _mm_sub_ps(ix1,jx0);
1025 dy10 = _mm_sub_ps(iy1,jy0);
1026 dz10 = _mm_sub_ps(iz1,jz0);
1027 dx20 = _mm_sub_ps(ix2,jx0);
1028 dy20 = _mm_sub_ps(iy2,jy0);
1029 dz20 = _mm_sub_ps(iz2,jz0);
1031 /* Calculate squared distance and things based on it */
1032 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1033 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1034 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1036 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1037 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1038 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1040 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1041 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1042 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1044 /* Load parameters for j particles */
1045 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1046 charge+jnrC+0,charge+jnrD+0);
1047 vdwjidx0A = 2*vdwtype[jnrA+0];
1048 vdwjidx0B = 2*vdwtype[jnrB+0];
1049 vdwjidx0C = 2*vdwtype[jnrC+0];
1050 vdwjidx0D = 2*vdwtype[jnrD+0];
1052 fjx0 = _mm_setzero_ps();
1053 fjy0 = _mm_setzero_ps();
1054 fjz0 = _mm_setzero_ps();
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1060 if (gmx_mm_any_lt(rsq00,rcutoff2))
1063 r00 = _mm_mul_ps(rsq00,rinv00);
1064 r00 = _mm_andnot_ps(dummy_mask,r00);
1066 /* Compute parameters for interactions between i and j atoms */
1067 qq00 = _mm_mul_ps(iq0,jq0);
1068 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1069 vdwparam+vdwioffset0+vdwjidx0B,
1070 vdwparam+vdwioffset0+vdwjidx0C,
1071 vdwparam+vdwioffset0+vdwjidx0D,
1074 /* REACTION-FIELD ELECTROSTATICS */
1075 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1077 /* LENNARD-JONES DISPERSION/REPULSION */
1079 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1080 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1081 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1082 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1083 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1085 d = _mm_sub_ps(r00,rswitch);
1086 d = _mm_max_ps(d,_mm_setzero_ps());
1087 d2 = _mm_mul_ps(d,d);
1088 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)))))));
1090 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1092 /* Evaluate switch function */
1093 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1094 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1095 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1097 fscal = _mm_add_ps(felec,fvdw);
1099 fscal = _mm_and_ps(fscal,cutoff_mask);
1101 fscal = _mm_andnot_ps(dummy_mask,fscal);
1103 /* Calculate temporary vectorial force */
1104 tx = _mm_mul_ps(fscal,dx00);
1105 ty = _mm_mul_ps(fscal,dy00);
1106 tz = _mm_mul_ps(fscal,dz00);
1108 /* Update vectorial force */
1109 fix0 = _mm_add_ps(fix0,tx);
1110 fiy0 = _mm_add_ps(fiy0,ty);
1111 fiz0 = _mm_add_ps(fiz0,tz);
1113 fjx0 = _mm_add_ps(fjx0,tx);
1114 fjy0 = _mm_add_ps(fjy0,ty);
1115 fjz0 = _mm_add_ps(fjz0,tz);
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 if (gmx_mm_any_lt(rsq10,rcutoff2))
1126 /* Compute parameters for interactions between i and j atoms */
1127 qq10 = _mm_mul_ps(iq1,jq0);
1129 /* REACTION-FIELD ELECTROSTATICS */
1130 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1132 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1136 fscal = _mm_and_ps(fscal,cutoff_mask);
1138 fscal = _mm_andnot_ps(dummy_mask,fscal);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm_mul_ps(fscal,dx10);
1142 ty = _mm_mul_ps(fscal,dy10);
1143 tz = _mm_mul_ps(fscal,dz10);
1145 /* Update vectorial force */
1146 fix1 = _mm_add_ps(fix1,tx);
1147 fiy1 = _mm_add_ps(fiy1,ty);
1148 fiz1 = _mm_add_ps(fiz1,tz);
1150 fjx0 = _mm_add_ps(fjx0,tx);
1151 fjy0 = _mm_add_ps(fjy0,ty);
1152 fjz0 = _mm_add_ps(fjz0,tz);
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 if (gmx_mm_any_lt(rsq20,rcutoff2))
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq20 = _mm_mul_ps(iq2,jq0);
1166 /* REACTION-FIELD ELECTROSTATICS */
1167 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1169 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1173 fscal = _mm_and_ps(fscal,cutoff_mask);
1175 fscal = _mm_andnot_ps(dummy_mask,fscal);
1177 /* Calculate temporary vectorial force */
1178 tx = _mm_mul_ps(fscal,dx20);
1179 ty = _mm_mul_ps(fscal,dy20);
1180 tz = _mm_mul_ps(fscal,dz20);
1182 /* Update vectorial force */
1183 fix2 = _mm_add_ps(fix2,tx);
1184 fiy2 = _mm_add_ps(fiy2,ty);
1185 fiz2 = _mm_add_ps(fiz2,tz);
1187 fjx0 = _mm_add_ps(fjx0,tx);
1188 fjy0 = _mm_add_ps(fjy0,ty);
1189 fjz0 = _mm_add_ps(fjz0,tz);
1193 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1194 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1195 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1196 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1198 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1200 /* Inner loop uses 122 flops */
1203 /* End of innermost loop */
1205 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1206 f+i_coord_offset,fshift+i_shift_offset);
1208 /* Increment number of inner iterations */
1209 inneriter += j_index_end - j_index_start;
1211 /* Outer loop uses 18 flops */
1214 /* Increment number of outer iterations */
1217 /* Update outer/inner flops */
1219 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*122);