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Double precision SSE2 kernels
[gromacs.git] / src / gmxlib / nonbonded / nb_kernel_sse2_double / nb_kernel_ElecEwSw_VdwNone_GeomP1P1_sse2_double.c
blob0c7cb9a38c9b88e6c5f6ec567fcb23e1f83a4104
1 /*
2 * Note: this file was generated by the Gromacs sse2_double kernel generator.
3 *
4 * This source code is part of
5 *
6 * G R O M A C S
7 *
8 * Copyright (c) 2001-2012, The GROMACS Development Team
9 *
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
13 *
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
17 * later version.
18 *
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.
21 */
22 #ifdef HAVE_CONFIG_H
23 #include <config.h>
24 #endif
25
26 #include <math.h>
27
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
30 #include "vec.h"
31 #include "nrnb.h"
32
33 #include "gmx_math_x86_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
35
36 /*
37 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_sse2_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
42 */
43 void
44 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_sse2_double
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)
52 {
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 refer to j loop unrolling done with SSE double precision, e.g. for the two different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
57 */
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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
66 int vdwioffset0;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B;
69 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
72 real *charge;
73 __m128i ewitab;
74 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
75 real *ewtab;
76 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
77 real rswitch_scalar,d_scalar;
78 __m128d dummy_mask,cutoff_mask;
79 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
80 __m128d one = _mm_set1_pd(1.0);
81 __m128d two = _mm_set1_pd(2.0);
82 x = xx[0];
83 f = ff[0];
84
85 nri = nlist->nri;
86 iinr = nlist->iinr;
87 jindex = nlist->jindex;
88 jjnr = nlist->jjnr;
89 shiftidx = nlist->shift;
90 gid = nlist->gid;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
93 facel = _mm_set1_pd(fr->epsfac);
94 charge = mdatoms->chargeA;
95
96 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
97 ewtab = fr->ic->tabq_coul_FDV0;
98 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
99 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
100
101 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
102 rcutoff_scalar = fr->rcoulomb;
103 rcutoff = _mm_set1_pd(rcutoff_scalar);
104 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
105
106 rswitch_scalar = fr->rcoulomb_switch;
107 rswitch = _mm_set1_pd(rswitch_scalar);
108 /* Setup switch parameters */
109 d_scalar = rcutoff_scalar-rswitch_scalar;
110 d = _mm_set1_pd(d_scalar);
111 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
112 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
113 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
114 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
115 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
116 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
117
118 /* Avoid stupid compiler warnings */
119 jnrA = jnrB = 0;
120 j_coord_offsetA = 0;
121 j_coord_offsetB = 0;
122
123 outeriter = 0;
124 inneriter = 0;
125
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
128 {
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
131
132 /* Load limits for loop over neighbors */
133 j_index_start = jindex[iidx];
134 j_index_end = jindex[iidx+1];
135
136 /* Get outer coordinate index */
137 inr = iinr[iidx];
138 i_coord_offset = DIM*inr;
139
140 /* Load i particle coords and add shift vector */
141 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142
143 fix0 = _mm_setzero_pd();
144 fiy0 = _mm_setzero_pd();
145 fiz0 = _mm_setzero_pd();
146
147 /* Load parameters for i particles */
148 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
149
150 /* Reset potential sums */
151 velecsum = _mm_setzero_pd();
152
153 /* Start inner kernel loop */
154 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
155 {
156
157 /* Get j neighbor index, and coordinate index */
158 jnrA = jjnr[jidx];
159 jnrB = jjnr[jidx+1];
160 j_coord_offsetA = DIM*jnrA;
161 j_coord_offsetB = DIM*jnrB;
162
163 /* load j atom coordinates */
164 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
165 &jx0,&jy0,&jz0);
166
167 /* Calculate displacement vector */
168 dx00 = _mm_sub_pd(ix0,jx0);
169 dy00 = _mm_sub_pd(iy0,jy0);
170 dz00 = _mm_sub_pd(iz0,jz0);
171
172 /* Calculate squared distance and things based on it */
173 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
174
175 rinv00 = gmx_mm_invsqrt_pd(rsq00);
176
177 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
178
179 /* Load parameters for j particles */
180 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
181
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
185
186 if (gmx_mm_any_lt(rsq00,rcutoff2))
187 {
188
189 r00 = _mm_mul_pd(rsq00,rinv00);
190
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_pd(iq0,jq0);
193
194 /* EWALD ELECTROSTATICS */
195
196 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
197 ewrt = _mm_mul_pd(r00,ewtabscale);
198 ewitab = _mm_cvttpd_epi32(ewrt);
199 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
200 ewitab = _mm_slli_epi32(ewitab,2);
201 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
202 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
203 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
204 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
205 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
206 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
207 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
208 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
209 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
210 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
211
212 d = _mm_sub_pd(r00,rswitch);
213 d = _mm_max_pd(d,_mm_setzero_pd());
214 d2 = _mm_mul_pd(d,d);
215 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
216
217 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
218
219 /* Evaluate switch function */
220 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
221 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
222 velec = _mm_mul_pd(velec,sw);
223 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
224
225 /* Update potential sum for this i atom from the interaction with this j atom. */
226 velec = _mm_and_pd(velec,cutoff_mask);
227 velecsum = _mm_add_pd(velecsum,velec);
228
229 fscal = felec;
230
231 fscal = _mm_and_pd(fscal,cutoff_mask);
232
233 /* Calculate temporary vectorial force */
234 tx = _mm_mul_pd(fscal,dx00);
235 ty = _mm_mul_pd(fscal,dy00);
236 tz = _mm_mul_pd(fscal,dz00);
237
238 /* Update vectorial force */
239 fix0 = _mm_add_pd(fix0,tx);
240 fiy0 = _mm_add_pd(fiy0,ty);
241 fiz0 = _mm_add_pd(fiz0,tz);
242
243 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
244
245 }
246
247 /* Inner loop uses 65 flops */
248 }
249
250 if(jidx<j_index_end)
251 {
252
253 jnrA = jjnr[jidx];
254 j_coord_offsetA = DIM*jnrA;
255
256 /* load j atom coordinates */
257 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
258 &jx0,&jy0,&jz0);
259
260 /* Calculate displacement vector */
261 dx00 = _mm_sub_pd(ix0,jx0);
262 dy00 = _mm_sub_pd(iy0,jy0);
263 dz00 = _mm_sub_pd(iz0,jz0);
264
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
267
268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
269
270 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
271
272 /* Load parameters for j particles */
273 jq0 = _mm_load_sd(charge+jnrA+0);
274
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
278
279 if (gmx_mm_any_lt(rsq00,rcutoff2))
280 {
281
282 r00 = _mm_mul_pd(rsq00,rinv00);
283
284 /* Compute parameters for interactions between i and j atoms */
285 qq00 = _mm_mul_pd(iq0,jq0);
286
287 /* EWALD ELECTROSTATICS */
288
289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
290 ewrt = _mm_mul_pd(r00,ewtabscale);
291 ewitab = _mm_cvttpd_epi32(ewrt);
292 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
293 ewitab = _mm_slli_epi32(ewitab,2);
294 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
295 ewtabD = _mm_setzero_pd();
296 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
297 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
298 ewtabFn = _mm_setzero_pd();
299 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
300 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
301 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
302 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
303 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
304
305 d = _mm_sub_pd(r00,rswitch);
306 d = _mm_max_pd(d,_mm_setzero_pd());
307 d2 = _mm_mul_pd(d,d);
308 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
309
310 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
311
312 /* Evaluate switch function */
313 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
314 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
315 velec = _mm_mul_pd(velec,sw);
316 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
317
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velec = _mm_and_pd(velec,cutoff_mask);
320 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
321 velecsum = _mm_add_pd(velecsum,velec);
322
323 fscal = felec;
324
325 fscal = _mm_and_pd(fscal,cutoff_mask);
326
327 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
328
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_pd(fscal,dx00);
331 ty = _mm_mul_pd(fscal,dy00);
332 tz = _mm_mul_pd(fscal,dz00);
333
334 /* Update vectorial force */
335 fix0 = _mm_add_pd(fix0,tx);
336 fiy0 = _mm_add_pd(fiy0,ty);
337 fiz0 = _mm_add_pd(fiz0,tz);
338
339 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
340
341 }
342
343 /* Inner loop uses 65 flops */
344 }
345
346 /* End of innermost loop */
347
348 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
349 f+i_coord_offset,fshift+i_shift_offset);
350
351 ggid = gid[iidx];
352 /* Update potential energies */
353 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
354
355 /* Increment number of inner iterations */
356 inneriter += j_index_end - j_index_start;
357
358 /* Outer loop uses 8 flops */
359 }
360
361 /* Increment number of outer iterations */
362 outeriter += nri;
363
364 /* Update outer/inner flops */
365
366 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*65);
367 }
368 /*
369 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_sse2_double
370 * Electrostatics interaction: Ewald
371 * VdW interaction: None
372 * Geometry: Particle-Particle
373 * Calculate force/pot: Force
374 */
375 void
376 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_sse2_double
377 (t_nblist * gmx_restrict nlist,
378 rvec * gmx_restrict xx,
379 rvec * gmx_restrict ff,
380 t_forcerec * gmx_restrict fr,
381 t_mdatoms * gmx_restrict mdatoms,
382 nb_kernel_data_t * gmx_restrict kernel_data,
383 t_nrnb * gmx_restrict nrnb)
384 {
385 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
386 * just 0 for non-waters.
387 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
388 * jnr indices corresponding to data put in the four positions in the SIMD register.
389 */
390 int i_shift_offset,i_coord_offset,outeriter,inneriter;
391 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
392 int jnrA,jnrB;
393 int j_coord_offsetA,j_coord_offsetB;
394 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
395 real rcutoff_scalar;
396 real *shiftvec,*fshift,*x,*f;
397 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
398 int vdwioffset0;
399 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
400 int vdwjidx0A,vdwjidx0B;
401 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
402 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
403 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
404 real *charge;
405 __m128i ewitab;
406 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
407 real *ewtab;
408 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
409 real rswitch_scalar,d_scalar;
410 __m128d dummy_mask,cutoff_mask;
411 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
412 __m128d one = _mm_set1_pd(1.0);
413 __m128d two = _mm_set1_pd(2.0);
414 x = xx[0];
415 f = ff[0];
416
417 nri = nlist->nri;
418 iinr = nlist->iinr;
419 jindex = nlist->jindex;
420 jjnr = nlist->jjnr;
421 shiftidx = nlist->shift;
422 gid = nlist->gid;
423 shiftvec = fr->shift_vec[0];
424 fshift = fr->fshift[0];
425 facel = _mm_set1_pd(fr->epsfac);
426 charge = mdatoms->chargeA;
427
428 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
429 ewtab = fr->ic->tabq_coul_FDV0;
430 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
431 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
432
433 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
434 rcutoff_scalar = fr->rcoulomb;
435 rcutoff = _mm_set1_pd(rcutoff_scalar);
436 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
437
438 rswitch_scalar = fr->rcoulomb_switch;
439 rswitch = _mm_set1_pd(rswitch_scalar);
440 /* Setup switch parameters */
441 d_scalar = rcutoff_scalar-rswitch_scalar;
442 d = _mm_set1_pd(d_scalar);
443 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
444 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
445 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
446 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
447 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
448 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
449
450 /* Avoid stupid compiler warnings */
451 jnrA = jnrB = 0;
452 j_coord_offsetA = 0;
453 j_coord_offsetB = 0;
454
455 outeriter = 0;
456 inneriter = 0;
457
458 /* Start outer loop over neighborlists */
459 for(iidx=0; iidx<nri; iidx++)
460 {
461 /* Load shift vector for this list */
462 i_shift_offset = DIM*shiftidx[iidx];
463
464 /* Load limits for loop over neighbors */
465 j_index_start = jindex[iidx];
466 j_index_end = jindex[iidx+1];
467
468 /* Get outer coordinate index */
469 inr = iinr[iidx];
470 i_coord_offset = DIM*inr;
471
472 /* Load i particle coords and add shift vector */
473 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
474
475 fix0 = _mm_setzero_pd();
476 fiy0 = _mm_setzero_pd();
477 fiz0 = _mm_setzero_pd();
478
479 /* Load parameters for i particles */
480 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
481
482 /* Start inner kernel loop */
483 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
484 {
485
486 /* Get j neighbor index, and coordinate index */
487 jnrA = jjnr[jidx];
488 jnrB = jjnr[jidx+1];
489 j_coord_offsetA = DIM*jnrA;
490 j_coord_offsetB = DIM*jnrB;
491
492 /* load j atom coordinates */
493 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
494 &jx0,&jy0,&jz0);
495
496 /* Calculate displacement vector */
497 dx00 = _mm_sub_pd(ix0,jx0);
498 dy00 = _mm_sub_pd(iy0,jy0);
499 dz00 = _mm_sub_pd(iz0,jz0);
500
501 /* Calculate squared distance and things based on it */
502 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
503
504 rinv00 = gmx_mm_invsqrt_pd(rsq00);
505
506 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
507
508 /* Load parameters for j particles */
509 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
510
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
514
515 if (gmx_mm_any_lt(rsq00,rcutoff2))
516 {
517
518 r00 = _mm_mul_pd(rsq00,rinv00);
519
520 /* Compute parameters for interactions between i and j atoms */
521 qq00 = _mm_mul_pd(iq0,jq0);
522
523 /* EWALD ELECTROSTATICS */
524
525 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
526 ewrt = _mm_mul_pd(r00,ewtabscale);
527 ewitab = _mm_cvttpd_epi32(ewrt);
528 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
529 ewitab = _mm_slli_epi32(ewitab,2);
530 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
531 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
532 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
533 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
534 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
535 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
536 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
537 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
538 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
539 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
540
541 d = _mm_sub_pd(r00,rswitch);
542 d = _mm_max_pd(d,_mm_setzero_pd());
543 d2 = _mm_mul_pd(d,d);
544 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
545
546 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
547
548 /* Evaluate switch function */
549 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
550 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
551 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
552
553 fscal = felec;
554
555 fscal = _mm_and_pd(fscal,cutoff_mask);
556
557 /* Calculate temporary vectorial force */
558 tx = _mm_mul_pd(fscal,dx00);
559 ty = _mm_mul_pd(fscal,dy00);
560 tz = _mm_mul_pd(fscal,dz00);
561
562 /* Update vectorial force */
563 fix0 = _mm_add_pd(fix0,tx);
564 fiy0 = _mm_add_pd(fiy0,ty);
565 fiz0 = _mm_add_pd(fiz0,tz);
566
567 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
568
569 }
570
571 /* Inner loop uses 62 flops */
572 }
573
574 if(jidx<j_index_end)
575 {
576
577 jnrA = jjnr[jidx];
578 j_coord_offsetA = DIM*jnrA;
579
580 /* load j atom coordinates */
581 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
582 &jx0,&jy0,&jz0);
583
584 /* Calculate displacement vector */
585 dx00 = _mm_sub_pd(ix0,jx0);
586 dy00 = _mm_sub_pd(iy0,jy0);
587 dz00 = _mm_sub_pd(iz0,jz0);
588
589 /* Calculate squared distance and things based on it */
590 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
591
592 rinv00 = gmx_mm_invsqrt_pd(rsq00);
593
594 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
595
596 /* Load parameters for j particles */
597 jq0 = _mm_load_sd(charge+jnrA+0);
598
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
602
603 if (gmx_mm_any_lt(rsq00,rcutoff2))
604 {
605
606 r00 = _mm_mul_pd(rsq00,rinv00);
607
608 /* Compute parameters for interactions between i and j atoms */
609 qq00 = _mm_mul_pd(iq0,jq0);
610
611 /* EWALD ELECTROSTATICS */
612
613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
614 ewrt = _mm_mul_pd(r00,ewtabscale);
615 ewitab = _mm_cvttpd_epi32(ewrt);
616 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
617 ewitab = _mm_slli_epi32(ewitab,2);
618 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
619 ewtabD = _mm_setzero_pd();
620 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
621 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
622 ewtabFn = _mm_setzero_pd();
623 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
624 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
625 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
626 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
627 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
628
629 d = _mm_sub_pd(r00,rswitch);
630 d = _mm_max_pd(d,_mm_setzero_pd());
631 d2 = _mm_mul_pd(d,d);
632 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
633
634 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
635
636 /* Evaluate switch function */
637 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
638 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
639 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
640
641 fscal = felec;
642
643 fscal = _mm_and_pd(fscal,cutoff_mask);
644
645 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
646
647 /* Calculate temporary vectorial force */
648 tx = _mm_mul_pd(fscal,dx00);
649 ty = _mm_mul_pd(fscal,dy00);
650 tz = _mm_mul_pd(fscal,dz00);
651
652 /* Update vectorial force */
653 fix0 = _mm_add_pd(fix0,tx);
654 fiy0 = _mm_add_pd(fiy0,ty);
655 fiz0 = _mm_add_pd(fiz0,tz);
656
657 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
658
659 }
660
661 /* Inner loop uses 62 flops */
662 }
663
664 /* End of innermost loop */
665
666 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
667 f+i_coord_offset,fshift+i_shift_offset);
668
669 /* Increment number of inner iterations */
670 inneriter += j_index_end - j_index_start;
671
672 /* Outer loop uses 7 flops */
673 }
674
675 /* Increment number of outer iterations */
676 outeriter += nri;
677
678 /* Update outer/inner flops */
679
680 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*62);
681 }
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