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_ElecEwSw_VdwLJSw_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEwSw_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);
89 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
91 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
92 real rswitch_scalar,d_scalar;
93 __m128 dummy_mask,cutoff_mask;
94 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
95 __m128 one = _mm_set1_ps(1.0);
96 __m128 two = _mm_set1_ps(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm_set1_ps(fr->epsfac);
109 charge = mdatoms->chargeA;
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
115 ewtab = fr->ic->tabq_coul_FDV0;
116 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
117 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_ps(rcutoff_scalar);
129 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
131 rswitch_scalar = fr->rcoulomb_switch;
132 rswitch = _mm_set1_ps(rswitch_scalar);
133 /* Setup switch parameters */
134 d_scalar = rcutoff_scalar-rswitch_scalar;
135 d = _mm_set1_ps(d_scalar);
136 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
137 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
138 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
140 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
176 fix0 = _mm_setzero_ps();
177 fiy0 = _mm_setzero_ps();
178 fiz0 = _mm_setzero_ps();
179 fix1 = _mm_setzero_ps();
180 fiy1 = _mm_setzero_ps();
181 fiz1 = _mm_setzero_ps();
182 fix2 = _mm_setzero_ps();
183 fiy2 = _mm_setzero_ps();
184 fiz2 = _mm_setzero_ps();
186 /* Reset potential sums */
187 velecsum = _mm_setzero_ps();
188 vvdwsum = _mm_setzero_ps();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
194 /* Get j neighbor index, and coordinate index */
199 j_coord_offsetA = DIM*jnrA;
200 j_coord_offsetB = DIM*jnrB;
201 j_coord_offsetC = DIM*jnrC;
202 j_coord_offsetD = DIM*jnrD;
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
206 x+j_coord_offsetC,x+j_coord_offsetD,
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_ps(ix0,jx0);
211 dy00 = _mm_sub_ps(iy0,jy0);
212 dz00 = _mm_sub_ps(iz0,jz0);
213 dx10 = _mm_sub_ps(ix1,jx0);
214 dy10 = _mm_sub_ps(iy1,jy0);
215 dz10 = _mm_sub_ps(iz1,jz0);
216 dx20 = _mm_sub_ps(ix2,jx0);
217 dy20 = _mm_sub_ps(iy2,jy0);
218 dz20 = _mm_sub_ps(iz2,jz0);
220 /* Calculate squared distance and things based on it */
221 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
222 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
223 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
225 rinv00 = gmx_mm_invsqrt_ps(rsq00);
226 rinv10 = gmx_mm_invsqrt_ps(rsq10);
227 rinv20 = gmx_mm_invsqrt_ps(rsq20);
229 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
230 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
231 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
233 /* Load parameters for j particles */
234 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
235 charge+jnrC+0,charge+jnrD+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
238 vdwjidx0C = 2*vdwtype[jnrC+0];
239 vdwjidx0D = 2*vdwtype[jnrD+0];
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm_any_lt(rsq00,rcutoff2))
248 r00 = _mm_mul_ps(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm_mul_ps(iq0,jq0);
252 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,
254 vdwparam+vdwioffset0+vdwjidx0C,
255 vdwparam+vdwioffset0+vdwjidx0D,
258 /* EWALD ELECTROSTATICS */
260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
261 ewrt = _mm_mul_ps(r00,ewtabscale);
262 ewitab = _mm_cvttps_epi32(ewrt);
263 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
267 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
268 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
269 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
270 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
271 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
272 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
273 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
275 /* LENNARD-JONES DISPERSION/REPULSION */
277 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
278 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
279 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
280 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
281 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
283 d = _mm_sub_ps(r00,rswitch);
284 d = _mm_max_ps(d,_mm_setzero_ps());
285 d2 = _mm_mul_ps(d,d);
286 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)))))));
288 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
290 /* Evaluate switch function */
291 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
292 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
293 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
294 velec = _mm_mul_ps(velec,sw);
295 vvdw = _mm_mul_ps(vvdw,sw);
296 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velec = _mm_and_ps(velec,cutoff_mask);
300 velecsum = _mm_add_ps(velecsum,velec);
301 vvdw = _mm_and_ps(vvdw,cutoff_mask);
302 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 fscal = _mm_add_ps(felec,fvdw);
306 fscal = _mm_and_ps(fscal,cutoff_mask);
308 /* Calculate temporary vectorial force */
309 tx = _mm_mul_ps(fscal,dx00);
310 ty = _mm_mul_ps(fscal,dy00);
311 tz = _mm_mul_ps(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm_add_ps(fix0,tx);
315 fiy0 = _mm_add_ps(fiy0,ty);
316 fiz0 = _mm_add_ps(fiz0,tz);
318 fjptrA = f+j_coord_offsetA;
319 fjptrB = f+j_coord_offsetB;
320 fjptrC = f+j_coord_offsetC;
321 fjptrD = f+j_coord_offsetD;
322 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 if (gmx_mm_any_lt(rsq10,rcutoff2))
333 r10 = _mm_mul_ps(rsq10,rinv10);
335 /* Compute parameters for interactions between i and j atoms */
336 qq10 = _mm_mul_ps(iq1,jq0);
338 /* EWALD ELECTROSTATICS */
340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
341 ewrt = _mm_mul_ps(r10,ewtabscale);
342 ewitab = _mm_cvttps_epi32(ewrt);
343 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
344 ewitab = _mm_slli_epi32(ewitab,2);
345 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
346 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
347 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
348 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
349 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
350 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
351 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
352 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
353 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
355 d = _mm_sub_ps(r10,rswitch);
356 d = _mm_max_ps(d,_mm_setzero_ps());
357 d2 = _mm_mul_ps(d,d);
358 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)))))));
360 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
362 /* Evaluate switch function */
363 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
364 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
365 velec = _mm_mul_ps(velec,sw);
366 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velec = _mm_and_ps(velec,cutoff_mask);
370 velecsum = _mm_add_ps(velecsum,velec);
374 fscal = _mm_and_ps(fscal,cutoff_mask);
376 /* Calculate temporary vectorial force */
377 tx = _mm_mul_ps(fscal,dx10);
378 ty = _mm_mul_ps(fscal,dy10);
379 tz = _mm_mul_ps(fscal,dz10);
381 /* Update vectorial force */
382 fix1 = _mm_add_ps(fix1,tx);
383 fiy1 = _mm_add_ps(fiy1,ty);
384 fiz1 = _mm_add_ps(fiz1,tz);
386 fjptrA = f+j_coord_offsetA;
387 fjptrB = f+j_coord_offsetB;
388 fjptrC = f+j_coord_offsetC;
389 fjptrD = f+j_coord_offsetD;
390 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq20,rcutoff2))
401 r20 = _mm_mul_ps(rsq20,rinv20);
403 /* Compute parameters for interactions between i and j atoms */
404 qq20 = _mm_mul_ps(iq2,jq0);
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = _mm_mul_ps(r20,ewtabscale);
410 ewitab = _mm_cvttps_epi32(ewrt);
411 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
412 ewitab = _mm_slli_epi32(ewitab,2);
413 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
414 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
415 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
416 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
417 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
418 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
419 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
420 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
421 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
423 d = _mm_sub_ps(r20,rswitch);
424 d = _mm_max_ps(d,_mm_setzero_ps());
425 d2 = _mm_mul_ps(d,d);
426 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)))))));
428 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
430 /* Evaluate switch function */
431 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
432 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
433 velec = _mm_mul_ps(velec,sw);
434 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velec = _mm_and_ps(velec,cutoff_mask);
438 velecsum = _mm_add_ps(velecsum,velec);
442 fscal = _mm_and_ps(fscal,cutoff_mask);
444 /* Calculate temporary vectorial force */
445 tx = _mm_mul_ps(fscal,dx20);
446 ty = _mm_mul_ps(fscal,dy20);
447 tz = _mm_mul_ps(fscal,dz20);
449 /* Update vectorial force */
450 fix2 = _mm_add_ps(fix2,tx);
451 fiy2 = _mm_add_ps(fiy2,ty);
452 fiz2 = _mm_add_ps(fiz2,tz);
454 fjptrA = f+j_coord_offsetA;
455 fjptrB = f+j_coord_offsetB;
456 fjptrC = f+j_coord_offsetC;
457 fjptrD = f+j_coord_offsetD;
458 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
462 /* Inner loop uses 213 flops */
468 /* Get j neighbor index, and coordinate index */
469 jnrlistA = jjnr[jidx];
470 jnrlistB = jjnr[jidx+1];
471 jnrlistC = jjnr[jidx+2];
472 jnrlistD = jjnr[jidx+3];
473 /* Sign of each element will be negative for non-real atoms.
474 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
475 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
477 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
478 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
479 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
480 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
481 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
482 j_coord_offsetA = DIM*jnrA;
483 j_coord_offsetB = DIM*jnrB;
484 j_coord_offsetC = DIM*jnrC;
485 j_coord_offsetD = DIM*jnrD;
487 /* load j atom coordinates */
488 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
489 x+j_coord_offsetC,x+j_coord_offsetD,
492 /* Calculate displacement vector */
493 dx00 = _mm_sub_ps(ix0,jx0);
494 dy00 = _mm_sub_ps(iy0,jy0);
495 dz00 = _mm_sub_ps(iz0,jz0);
496 dx10 = _mm_sub_ps(ix1,jx0);
497 dy10 = _mm_sub_ps(iy1,jy0);
498 dz10 = _mm_sub_ps(iz1,jz0);
499 dx20 = _mm_sub_ps(ix2,jx0);
500 dy20 = _mm_sub_ps(iy2,jy0);
501 dz20 = _mm_sub_ps(iz2,jz0);
503 /* Calculate squared distance and things based on it */
504 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
505 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
506 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
508 rinv00 = gmx_mm_invsqrt_ps(rsq00);
509 rinv10 = gmx_mm_invsqrt_ps(rsq10);
510 rinv20 = gmx_mm_invsqrt_ps(rsq20);
512 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
513 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
514 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
516 /* Load parameters for j particles */
517 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
518 charge+jnrC+0,charge+jnrD+0);
519 vdwjidx0A = 2*vdwtype[jnrA+0];
520 vdwjidx0B = 2*vdwtype[jnrB+0];
521 vdwjidx0C = 2*vdwtype[jnrC+0];
522 vdwjidx0D = 2*vdwtype[jnrD+0];
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 if (gmx_mm_any_lt(rsq00,rcutoff2))
531 r00 = _mm_mul_ps(rsq00,rinv00);
532 r00 = _mm_andnot_ps(dummy_mask,r00);
534 /* Compute parameters for interactions between i and j atoms */
535 qq00 = _mm_mul_ps(iq0,jq0);
536 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
537 vdwparam+vdwioffset0+vdwjidx0B,
538 vdwparam+vdwioffset0+vdwjidx0C,
539 vdwparam+vdwioffset0+vdwjidx0D,
542 /* EWALD ELECTROSTATICS */
544 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
545 ewrt = _mm_mul_ps(r00,ewtabscale);
546 ewitab = _mm_cvttps_epi32(ewrt);
547 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
548 ewitab = _mm_slli_epi32(ewitab,2);
549 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
550 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
551 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
552 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
553 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
554 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
555 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
556 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
557 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
559 /* LENNARD-JONES DISPERSION/REPULSION */
561 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
562 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
563 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
564 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
565 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
567 d = _mm_sub_ps(r00,rswitch);
568 d = _mm_max_ps(d,_mm_setzero_ps());
569 d2 = _mm_mul_ps(d,d);
570 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)))))));
572 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
574 /* Evaluate switch function */
575 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
576 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
577 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
578 velec = _mm_mul_ps(velec,sw);
579 vvdw = _mm_mul_ps(vvdw,sw);
580 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_and_ps(velec,cutoff_mask);
584 velec = _mm_andnot_ps(dummy_mask,velec);
585 velecsum = _mm_add_ps(velecsum,velec);
586 vvdw = _mm_and_ps(vvdw,cutoff_mask);
587 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
588 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
590 fscal = _mm_add_ps(felec,fvdw);
592 fscal = _mm_and_ps(fscal,cutoff_mask);
594 fscal = _mm_andnot_ps(dummy_mask,fscal);
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 = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
607 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
608 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
609 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
610 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 if (gmx_mm_any_lt(rsq10,rcutoff2))
621 r10 = _mm_mul_ps(rsq10,rinv10);
622 r10 = _mm_andnot_ps(dummy_mask,r10);
624 /* Compute parameters for interactions between i and j atoms */
625 qq10 = _mm_mul_ps(iq1,jq0);
627 /* EWALD ELECTROSTATICS */
629 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
630 ewrt = _mm_mul_ps(r10,ewtabscale);
631 ewitab = _mm_cvttps_epi32(ewrt);
632 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
633 ewitab = _mm_slli_epi32(ewitab,2);
634 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
635 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
636 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
637 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
638 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
639 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
640 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
641 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
642 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
644 d = _mm_sub_ps(r10,rswitch);
645 d = _mm_max_ps(d,_mm_setzero_ps());
646 d2 = _mm_mul_ps(d,d);
647 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)))))));
649 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
651 /* Evaluate switch function */
652 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
653 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
654 velec = _mm_mul_ps(velec,sw);
655 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm_and_ps(velec,cutoff_mask);
659 velec = _mm_andnot_ps(dummy_mask,velec);
660 velecsum = _mm_add_ps(velecsum,velec);
664 fscal = _mm_and_ps(fscal,cutoff_mask);
666 fscal = _mm_andnot_ps(dummy_mask,fscal);
668 /* Calculate temporary vectorial force */
669 tx = _mm_mul_ps(fscal,dx10);
670 ty = _mm_mul_ps(fscal,dy10);
671 tz = _mm_mul_ps(fscal,dz10);
673 /* Update vectorial force */
674 fix1 = _mm_add_ps(fix1,tx);
675 fiy1 = _mm_add_ps(fiy1,ty);
676 fiz1 = _mm_add_ps(fiz1,tz);
678 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
679 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
680 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
681 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
682 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 if (gmx_mm_any_lt(rsq20,rcutoff2))
693 r20 = _mm_mul_ps(rsq20,rinv20);
694 r20 = _mm_andnot_ps(dummy_mask,r20);
696 /* Compute parameters for interactions between i and j atoms */
697 qq20 = _mm_mul_ps(iq2,jq0);
699 /* EWALD ELECTROSTATICS */
701 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
702 ewrt = _mm_mul_ps(r20,ewtabscale);
703 ewitab = _mm_cvttps_epi32(ewrt);
704 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
705 ewitab = _mm_slli_epi32(ewitab,2);
706 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
707 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
708 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
709 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
710 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
711 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
712 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
713 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
714 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
716 d = _mm_sub_ps(r20,rswitch);
717 d = _mm_max_ps(d,_mm_setzero_ps());
718 d2 = _mm_mul_ps(d,d);
719 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)))))));
721 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
723 /* Evaluate switch function */
724 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
725 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
726 velec = _mm_mul_ps(velec,sw);
727 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm_and_ps(velec,cutoff_mask);
731 velec = _mm_andnot_ps(dummy_mask,velec);
732 velecsum = _mm_add_ps(velecsum,velec);
736 fscal = _mm_and_ps(fscal,cutoff_mask);
738 fscal = _mm_andnot_ps(dummy_mask,fscal);
740 /* Calculate temporary vectorial force */
741 tx = _mm_mul_ps(fscal,dx20);
742 ty = _mm_mul_ps(fscal,dy20);
743 tz = _mm_mul_ps(fscal,dz20);
745 /* Update vectorial force */
746 fix2 = _mm_add_ps(fix2,tx);
747 fiy2 = _mm_add_ps(fiy2,ty);
748 fiz2 = _mm_add_ps(fiz2,tz);
750 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
751 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
752 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
753 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
754 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
758 /* Inner loop uses 216 flops */
761 /* End of innermost loop */
763 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
764 f+i_coord_offset,fshift+i_shift_offset);
767 /* Update potential energies */
768 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
769 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
771 /* Increment number of inner iterations */
772 inneriter += j_index_end - j_index_start;
774 /* Outer loop uses 20 flops */
777 /* Increment number of outer iterations */
780 /* Update outer/inner flops */
782 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*216);
785 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_single
786 * Electrostatics interaction: Ewald
787 * VdW interaction: LennardJones
788 * Geometry: Water3-Particle
789 * Calculate force/pot: Force
792 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_single
793 (t_nblist * gmx_restrict nlist,
794 rvec * gmx_restrict xx,
795 rvec * gmx_restrict ff,
796 t_forcerec * gmx_restrict fr,
797 t_mdatoms * gmx_restrict mdatoms,
798 nb_kernel_data_t * gmx_restrict kernel_data,
799 t_nrnb * gmx_restrict nrnb)
801 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
802 * just 0 for non-waters.
803 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
804 * jnr indices corresponding to data put in the four positions in the SIMD register.
806 int i_shift_offset,i_coord_offset,outeriter,inneriter;
807 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
808 int jnrA,jnrB,jnrC,jnrD;
809 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
810 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
811 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
813 real *shiftvec,*fshift,*x,*f;
814 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
816 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
818 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
820 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
822 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
823 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
824 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
825 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
826 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
827 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
828 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
831 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
834 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
835 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
837 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
839 __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
840 real rswitch_scalar,d_scalar;
841 __m128 dummy_mask,cutoff_mask;
842 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
843 __m128 one = _mm_set1_ps(1.0);
844 __m128 two = _mm_set1_ps(2.0);
850 jindex = nlist->jindex;
852 shiftidx = nlist->shift;
854 shiftvec = fr->shift_vec[0];
855 fshift = fr->fshift[0];
856 facel = _mm_set1_ps(fr->epsfac);
857 charge = mdatoms->chargeA;
858 nvdwtype = fr->ntype;
860 vdwtype = mdatoms->typeA;
862 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
863 ewtab = fr->ic->tabq_coul_FDV0;
864 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
865 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
867 /* Setup water-specific parameters */
868 inr = nlist->iinr[0];
869 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
870 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
871 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
872 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
874 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
875 rcutoff_scalar = fr->rcoulomb;
876 rcutoff = _mm_set1_ps(rcutoff_scalar);
877 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
879 rswitch_scalar = fr->rcoulomb_switch;
880 rswitch = _mm_set1_ps(rswitch_scalar);
881 /* Setup switch parameters */
882 d_scalar = rcutoff_scalar-rswitch_scalar;
883 d = _mm_set1_ps(d_scalar);
884 swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
885 swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
886 swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
887 swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
888 swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
889 swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
891 /* Avoid stupid compiler warnings */
892 jnrA = jnrB = jnrC = jnrD = 0;
901 for(iidx=0;iidx<4*DIM;iidx++)
906 /* Start outer loop over neighborlists */
907 for(iidx=0; iidx<nri; iidx++)
909 /* Load shift vector for this list */
910 i_shift_offset = DIM*shiftidx[iidx];
912 /* Load limits for loop over neighbors */
913 j_index_start = jindex[iidx];
914 j_index_end = jindex[iidx+1];
916 /* Get outer coordinate index */
918 i_coord_offset = DIM*inr;
920 /* Load i particle coords and add shift vector */
921 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
922 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
924 fix0 = _mm_setzero_ps();
925 fiy0 = _mm_setzero_ps();
926 fiz0 = _mm_setzero_ps();
927 fix1 = _mm_setzero_ps();
928 fiy1 = _mm_setzero_ps();
929 fiz1 = _mm_setzero_ps();
930 fix2 = _mm_setzero_ps();
931 fiy2 = _mm_setzero_ps();
932 fiz2 = _mm_setzero_ps();
934 /* Start inner kernel loop */
935 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
938 /* Get j neighbor index, and coordinate index */
943 j_coord_offsetA = DIM*jnrA;
944 j_coord_offsetB = DIM*jnrB;
945 j_coord_offsetC = DIM*jnrC;
946 j_coord_offsetD = DIM*jnrD;
948 /* load j atom coordinates */
949 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
950 x+j_coord_offsetC,x+j_coord_offsetD,
953 /* Calculate displacement vector */
954 dx00 = _mm_sub_ps(ix0,jx0);
955 dy00 = _mm_sub_ps(iy0,jy0);
956 dz00 = _mm_sub_ps(iz0,jz0);
957 dx10 = _mm_sub_ps(ix1,jx0);
958 dy10 = _mm_sub_ps(iy1,jy0);
959 dz10 = _mm_sub_ps(iz1,jz0);
960 dx20 = _mm_sub_ps(ix2,jx0);
961 dy20 = _mm_sub_ps(iy2,jy0);
962 dz20 = _mm_sub_ps(iz2,jz0);
964 /* Calculate squared distance and things based on it */
965 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
966 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
967 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
969 rinv00 = gmx_mm_invsqrt_ps(rsq00);
970 rinv10 = gmx_mm_invsqrt_ps(rsq10);
971 rinv20 = gmx_mm_invsqrt_ps(rsq20);
973 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
974 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
975 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
977 /* Load parameters for j particles */
978 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
979 charge+jnrC+0,charge+jnrD+0);
980 vdwjidx0A = 2*vdwtype[jnrA+0];
981 vdwjidx0B = 2*vdwtype[jnrB+0];
982 vdwjidx0C = 2*vdwtype[jnrC+0];
983 vdwjidx0D = 2*vdwtype[jnrD+0];
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 if (gmx_mm_any_lt(rsq00,rcutoff2))
992 r00 = _mm_mul_ps(rsq00,rinv00);
994 /* Compute parameters for interactions between i and j atoms */
995 qq00 = _mm_mul_ps(iq0,jq0);
996 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
997 vdwparam+vdwioffset0+vdwjidx0B,
998 vdwparam+vdwioffset0+vdwjidx0C,
999 vdwparam+vdwioffset0+vdwjidx0D,
1002 /* EWALD ELECTROSTATICS */
1004 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1005 ewrt = _mm_mul_ps(r00,ewtabscale);
1006 ewitab = _mm_cvttps_epi32(ewrt);
1007 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1008 ewitab = _mm_slli_epi32(ewitab,2);
1009 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1010 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1011 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1012 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1013 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1014 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1015 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1016 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
1017 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1019 /* LENNARD-JONES DISPERSION/REPULSION */
1021 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1022 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1023 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1024 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1025 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1027 d = _mm_sub_ps(r00,rswitch);
1028 d = _mm_max_ps(d,_mm_setzero_ps());
1029 d2 = _mm_mul_ps(d,d);
1030 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)))))));
1032 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1034 /* Evaluate switch function */
1035 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1036 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1037 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1038 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1040 fscal = _mm_add_ps(felec,fvdw);
1042 fscal = _mm_and_ps(fscal,cutoff_mask);
1044 /* Calculate temporary vectorial force */
1045 tx = _mm_mul_ps(fscal,dx00);
1046 ty = _mm_mul_ps(fscal,dy00);
1047 tz = _mm_mul_ps(fscal,dz00);
1049 /* Update vectorial force */
1050 fix0 = _mm_add_ps(fix0,tx);
1051 fiy0 = _mm_add_ps(fiy0,ty);
1052 fiz0 = _mm_add_ps(fiz0,tz);
1054 fjptrA = f+j_coord_offsetA;
1055 fjptrB = f+j_coord_offsetB;
1056 fjptrC = f+j_coord_offsetC;
1057 fjptrD = f+j_coord_offsetD;
1058 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1062 /**************************
1063 * CALCULATE INTERACTIONS *
1064 **************************/
1066 if (gmx_mm_any_lt(rsq10,rcutoff2))
1069 r10 = _mm_mul_ps(rsq10,rinv10);
1071 /* Compute parameters for interactions between i and j atoms */
1072 qq10 = _mm_mul_ps(iq1,jq0);
1074 /* EWALD ELECTROSTATICS */
1076 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1077 ewrt = _mm_mul_ps(r10,ewtabscale);
1078 ewitab = _mm_cvttps_epi32(ewrt);
1079 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1080 ewitab = _mm_slli_epi32(ewitab,2);
1081 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1082 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1083 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1084 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1085 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1086 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1087 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1088 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1089 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1091 d = _mm_sub_ps(r10,rswitch);
1092 d = _mm_max_ps(d,_mm_setzero_ps());
1093 d2 = _mm_mul_ps(d,d);
1094 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)))))));
1096 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1098 /* Evaluate switch function */
1099 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1100 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1101 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1105 fscal = _mm_and_ps(fscal,cutoff_mask);
1107 /* Calculate temporary vectorial force */
1108 tx = _mm_mul_ps(fscal,dx10);
1109 ty = _mm_mul_ps(fscal,dy10);
1110 tz = _mm_mul_ps(fscal,dz10);
1112 /* Update vectorial force */
1113 fix1 = _mm_add_ps(fix1,tx);
1114 fiy1 = _mm_add_ps(fiy1,ty);
1115 fiz1 = _mm_add_ps(fiz1,tz);
1117 fjptrA = f+j_coord_offsetA;
1118 fjptrB = f+j_coord_offsetB;
1119 fjptrC = f+j_coord_offsetC;
1120 fjptrD = f+j_coord_offsetD;
1121 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1125 /**************************
1126 * CALCULATE INTERACTIONS *
1127 **************************/
1129 if (gmx_mm_any_lt(rsq20,rcutoff2))
1132 r20 = _mm_mul_ps(rsq20,rinv20);
1134 /* Compute parameters for interactions between i and j atoms */
1135 qq20 = _mm_mul_ps(iq2,jq0);
1137 /* EWALD ELECTROSTATICS */
1139 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140 ewrt = _mm_mul_ps(r20,ewtabscale);
1141 ewitab = _mm_cvttps_epi32(ewrt);
1142 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1143 ewitab = _mm_slli_epi32(ewitab,2);
1144 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1145 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1146 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1147 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1148 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1149 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1150 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1151 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1152 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1154 d = _mm_sub_ps(r20,rswitch);
1155 d = _mm_max_ps(d,_mm_setzero_ps());
1156 d2 = _mm_mul_ps(d,d);
1157 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)))))));
1159 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1161 /* Evaluate switch function */
1162 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1163 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1164 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1168 fscal = _mm_and_ps(fscal,cutoff_mask);
1170 /* Calculate temporary vectorial force */
1171 tx = _mm_mul_ps(fscal,dx20);
1172 ty = _mm_mul_ps(fscal,dy20);
1173 tz = _mm_mul_ps(fscal,dz20);
1175 /* Update vectorial force */
1176 fix2 = _mm_add_ps(fix2,tx);
1177 fiy2 = _mm_add_ps(fiy2,ty);
1178 fiz2 = _mm_add_ps(fiz2,tz);
1180 fjptrA = f+j_coord_offsetA;
1181 fjptrB = f+j_coord_offsetB;
1182 fjptrC = f+j_coord_offsetC;
1183 fjptrD = f+j_coord_offsetD;
1184 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1188 /* Inner loop uses 201 flops */
1191 if(jidx<j_index_end)
1194 /* Get j neighbor index, and coordinate index */
1195 jnrlistA = jjnr[jidx];
1196 jnrlistB = jjnr[jidx+1];
1197 jnrlistC = jjnr[jidx+2];
1198 jnrlistD = jjnr[jidx+3];
1199 /* Sign of each element will be negative for non-real atoms.
1200 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1201 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1203 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1204 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1205 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1206 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1207 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1208 j_coord_offsetA = DIM*jnrA;
1209 j_coord_offsetB = DIM*jnrB;
1210 j_coord_offsetC = DIM*jnrC;
1211 j_coord_offsetD = DIM*jnrD;
1213 /* load j atom coordinates */
1214 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1215 x+j_coord_offsetC,x+j_coord_offsetD,
1218 /* Calculate displacement vector */
1219 dx00 = _mm_sub_ps(ix0,jx0);
1220 dy00 = _mm_sub_ps(iy0,jy0);
1221 dz00 = _mm_sub_ps(iz0,jz0);
1222 dx10 = _mm_sub_ps(ix1,jx0);
1223 dy10 = _mm_sub_ps(iy1,jy0);
1224 dz10 = _mm_sub_ps(iz1,jz0);
1225 dx20 = _mm_sub_ps(ix2,jx0);
1226 dy20 = _mm_sub_ps(iy2,jy0);
1227 dz20 = _mm_sub_ps(iz2,jz0);
1229 /* Calculate squared distance and things based on it */
1230 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1231 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1232 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1234 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1235 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1236 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1238 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1239 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1240 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1242 /* Load parameters for j particles */
1243 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1244 charge+jnrC+0,charge+jnrD+0);
1245 vdwjidx0A = 2*vdwtype[jnrA+0];
1246 vdwjidx0B = 2*vdwtype[jnrB+0];
1247 vdwjidx0C = 2*vdwtype[jnrC+0];
1248 vdwjidx0D = 2*vdwtype[jnrD+0];
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 if (gmx_mm_any_lt(rsq00,rcutoff2))
1257 r00 = _mm_mul_ps(rsq00,rinv00);
1258 r00 = _mm_andnot_ps(dummy_mask,r00);
1260 /* Compute parameters for interactions between i and j atoms */
1261 qq00 = _mm_mul_ps(iq0,jq0);
1262 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1263 vdwparam+vdwioffset0+vdwjidx0B,
1264 vdwparam+vdwioffset0+vdwjidx0C,
1265 vdwparam+vdwioffset0+vdwjidx0D,
1268 /* EWALD ELECTROSTATICS */
1270 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1271 ewrt = _mm_mul_ps(r00,ewtabscale);
1272 ewitab = _mm_cvttps_epi32(ewrt);
1273 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1274 ewitab = _mm_slli_epi32(ewitab,2);
1275 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1276 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1277 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1278 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1279 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1280 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1281 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1282 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
1283 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1285 /* LENNARD-JONES DISPERSION/REPULSION */
1287 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1288 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
1289 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1290 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1291 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1293 d = _mm_sub_ps(r00,rswitch);
1294 d = _mm_max_ps(d,_mm_setzero_ps());
1295 d2 = _mm_mul_ps(d,d);
1296 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)))))));
1298 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1300 /* Evaluate switch function */
1301 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1302 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1303 fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1304 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1306 fscal = _mm_add_ps(felec,fvdw);
1308 fscal = _mm_and_ps(fscal,cutoff_mask);
1310 fscal = _mm_andnot_ps(dummy_mask,fscal);
1312 /* Calculate temporary vectorial force */
1313 tx = _mm_mul_ps(fscal,dx00);
1314 ty = _mm_mul_ps(fscal,dy00);
1315 tz = _mm_mul_ps(fscal,dz00);
1317 /* Update vectorial force */
1318 fix0 = _mm_add_ps(fix0,tx);
1319 fiy0 = _mm_add_ps(fiy0,ty);
1320 fiz0 = _mm_add_ps(fiz0,tz);
1322 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1323 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1324 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1325 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1326 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 if (gmx_mm_any_lt(rsq10,rcutoff2))
1337 r10 = _mm_mul_ps(rsq10,rinv10);
1338 r10 = _mm_andnot_ps(dummy_mask,r10);
1340 /* Compute parameters for interactions between i and j atoms */
1341 qq10 = _mm_mul_ps(iq1,jq0);
1343 /* EWALD ELECTROSTATICS */
1345 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1346 ewrt = _mm_mul_ps(r10,ewtabscale);
1347 ewitab = _mm_cvttps_epi32(ewrt);
1348 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1349 ewitab = _mm_slli_epi32(ewitab,2);
1350 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1351 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1352 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1353 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1354 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1355 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1356 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1357 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1358 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1360 d = _mm_sub_ps(r10,rswitch);
1361 d = _mm_max_ps(d,_mm_setzero_ps());
1362 d2 = _mm_mul_ps(d,d);
1363 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)))))));
1365 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1367 /* Evaluate switch function */
1368 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1369 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1370 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1374 fscal = _mm_and_ps(fscal,cutoff_mask);
1376 fscal = _mm_andnot_ps(dummy_mask,fscal);
1378 /* Calculate temporary vectorial force */
1379 tx = _mm_mul_ps(fscal,dx10);
1380 ty = _mm_mul_ps(fscal,dy10);
1381 tz = _mm_mul_ps(fscal,dz10);
1383 /* Update vectorial force */
1384 fix1 = _mm_add_ps(fix1,tx);
1385 fiy1 = _mm_add_ps(fiy1,ty);
1386 fiz1 = _mm_add_ps(fiz1,tz);
1388 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1389 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1390 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1391 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1392 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 if (gmx_mm_any_lt(rsq20,rcutoff2))
1403 r20 = _mm_mul_ps(rsq20,rinv20);
1404 r20 = _mm_andnot_ps(dummy_mask,r20);
1406 /* Compute parameters for interactions between i and j atoms */
1407 qq20 = _mm_mul_ps(iq2,jq0);
1409 /* EWALD ELECTROSTATICS */
1411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1412 ewrt = _mm_mul_ps(r20,ewtabscale);
1413 ewitab = _mm_cvttps_epi32(ewrt);
1414 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1415 ewitab = _mm_slli_epi32(ewitab,2);
1416 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1417 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1418 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1419 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1420 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1421 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1422 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1423 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1424 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1426 d = _mm_sub_ps(r20,rswitch);
1427 d = _mm_max_ps(d,_mm_setzero_ps());
1428 d2 = _mm_mul_ps(d,d);
1429 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)))))));
1431 dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1433 /* Evaluate switch function */
1434 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1435 felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1436 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1440 fscal = _mm_and_ps(fscal,cutoff_mask);
1442 fscal = _mm_andnot_ps(dummy_mask,fscal);
1444 /* Calculate temporary vectorial force */
1445 tx = _mm_mul_ps(fscal,dx20);
1446 ty = _mm_mul_ps(fscal,dy20);
1447 tz = _mm_mul_ps(fscal,dz20);
1449 /* Update vectorial force */
1450 fix2 = _mm_add_ps(fix2,tx);
1451 fiy2 = _mm_add_ps(fiy2,ty);
1452 fiz2 = _mm_add_ps(fiz2,tz);
1454 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1455 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1456 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1457 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1458 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1462 /* Inner loop uses 204 flops */
1465 /* End of innermost loop */
1467 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1468 f+i_coord_offset,fshift+i_shift_offset);
1470 /* Increment number of inner iterations */
1471 inneriter += j_index_end - j_index_start;
1473 /* Outer loop uses 18 flops */
1476 /* Increment number of outer iterations */
1479 /* Update outer/inner flops */
1481 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*204);