| File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_sse4_1_single.c |
| Location: | line 147, column 5 |
| Description: | Value stored to 'jnrA' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
| 5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 6 | * and including many others, as listed in the AUTHORS file in the |
| 7 | * top-level source directory and at http://www.gromacs.org. |
| 8 | * |
| 9 | * GROMACS is free software; you can redistribute it and/or |
| 10 | * modify it under the terms of the GNU Lesser General Public License |
| 11 | * as published by the Free Software Foundation; either version 2.1 |
| 12 | * of the License, or (at your option) any later version. |
| 13 | * |
| 14 | * GROMACS is distributed in the hope that it will be useful, |
| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 17 | * Lesser General Public License for more details. |
| 18 | * |
| 19 | * You should have received a copy of the GNU Lesser General Public |
| 20 | * License along with GROMACS; if not, see |
| 21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 23 | * |
| 24 | * If you want to redistribute modifications to GROMACS, please |
| 25 | * consider that scientific software is very special. Version |
| 26 | * control is crucial - bugs must be traceable. We will be happy to |
| 27 | * consider code for inclusion in the official distribution, but |
| 28 | * derived work must not be called official GROMACS. Details are found |
| 29 | * in the README & COPYING files - if they are missing, get the |
| 30 | * official version at http://www.gromacs.org. |
| 31 | * |
| 32 | * To help us fund GROMACS development, we humbly ask that you cite |
| 33 | * the research papers on the package. Check out http://www.gromacs.org. |
| 34 | */ |
| 35 | /* |
| 36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
| 37 | */ |
| 38 | #ifdef HAVE_CONFIG_H1 |
| 39 | #include <config.h> |
| 40 | #endif |
| 41 | |
| 42 | #include <math.h> |
| 43 | |
| 44 | #include "../nb_kernel.h" |
| 45 | #include "types/simple.h" |
| 46 | #include "gromacs/math/vec.h" |
| 47 | #include "nrnb.h" |
| 48 | |
| 49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
| 50 | #include "kernelutil_x86_sse4_1_single.h" |
| 51 | |
| 52 | /* |
| 53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse4_1_single |
| 54 | * Electrostatics interaction: Ewald |
| 55 | * VdW interaction: LennardJones |
| 56 | * Geometry: Particle-Particle |
| 57 | * Calculate force/pot: PotentialAndForce |
| 58 | */ |
| 59 | void |
| 60 | nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse4_1_single |
| 61 | (t_nblist * gmx_restrict nlist, |
| 62 | rvec * gmx_restrict xx, |
| 63 | rvec * gmx_restrict ff, |
| 64 | t_forcerec * gmx_restrict fr, |
| 65 | t_mdatoms * gmx_restrict mdatoms, |
| 66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 67 | t_nrnb * gmx_restrict nrnb) |
| 68 | { |
| 69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 70 | * just 0 for non-waters. |
| 71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 73 | */ |
| 74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 76 | int jnrA,jnrB,jnrC,jnrD; |
| 77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 80 | real rcutoff_scalar; |
| 81 | real *shiftvec,*fshift,*x,*f; |
| 82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 83 | real scratch[4*DIM3]; |
| 84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 85 | int vdwioffset0; |
| 86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 87 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 91 | real *charge; |
| 92 | int nvdwtype; |
| 93 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 94 | int *vdwtype; |
| 95 | real *vdwparam; |
| 96 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 97 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 98 | __m128i ewitab; |
| 99 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
| 100 | real *ewtab; |
| 101 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
| 102 | real rswitch_scalar,d_scalar; |
| 103 | __m128 dummy_mask,cutoff_mask; |
| 104 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 105 | __m128 one = _mm_set1_ps(1.0); |
| 106 | __m128 two = _mm_set1_ps(2.0); |
| 107 | x = xx[0]; |
| 108 | f = ff[0]; |
| 109 | |
| 110 | nri = nlist->nri; |
| 111 | iinr = nlist->iinr; |
| 112 | jindex = nlist->jindex; |
| 113 | jjnr = nlist->jjnr; |
| 114 | shiftidx = nlist->shift; |
| 115 | gid = nlist->gid; |
| 116 | shiftvec = fr->shift_vec[0]; |
| 117 | fshift = fr->fshift[0]; |
| 118 | facel = _mm_set1_ps(fr->epsfac); |
| 119 | charge = mdatoms->chargeA; |
| 120 | nvdwtype = fr->ntype; |
| 121 | vdwparam = fr->nbfp; |
| 122 | vdwtype = mdatoms->typeA; |
| 123 | |
| 124 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
| 125 | ewtab = fr->ic->tabq_coul_FDV0; |
| 126 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
| 127 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
| 128 | |
| 129 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
| 130 | rcutoff_scalar = fr->rcoulomb; |
| 131 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
| 132 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
| 133 | |
| 134 | rswitch_scalar = fr->rcoulomb_switch; |
| 135 | rswitch = _mm_set1_ps(rswitch_scalar); |
| 136 | /* Setup switch parameters */ |
| 137 | d_scalar = rcutoff_scalar-rswitch_scalar; |
| 138 | d = _mm_set1_ps(d_scalar); |
| 139 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
| 140 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
| 141 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
| 142 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
| 143 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
| 144 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
| 145 | |
| 146 | /* Avoid stupid compiler warnings */ |
| 147 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
| 148 | j_coord_offsetA = 0; |
| 149 | j_coord_offsetB = 0; |
| 150 | j_coord_offsetC = 0; |
| 151 | j_coord_offsetD = 0; |
| 152 | |
| 153 | outeriter = 0; |
| 154 | inneriter = 0; |
| 155 | |
| 156 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 157 | { |
| 158 | scratch[iidx] = 0.0; |
| 159 | } |
| 160 | |
| 161 | /* Start outer loop over neighborlists */ |
| 162 | for(iidx=0; iidx<nri; iidx++) |
| 163 | { |
| 164 | /* Load shift vector for this list */ |
| 165 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 166 | |
| 167 | /* Load limits for loop over neighbors */ |
| 168 | j_index_start = jindex[iidx]; |
| 169 | j_index_end = jindex[iidx+1]; |
| 170 | |
| 171 | /* Get outer coordinate index */ |
| 172 | inr = iinr[iidx]; |
| 173 | i_coord_offset = DIM3*inr; |
| 174 | |
| 175 | /* Load i particle coords and add shift vector */ |
| 176 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
| 177 | |
| 178 | fix0 = _mm_setzero_ps(); |
| 179 | fiy0 = _mm_setzero_ps(); |
| 180 | fiz0 = _mm_setzero_ps(); |
| 181 | |
| 182 | /* Load parameters for i particles */ |
| 183 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
| 184 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 185 | |
| 186 | /* Reset potential sums */ |
| 187 | velecsum = _mm_setzero_ps(); |
| 188 | vvdwsum = _mm_setzero_ps(); |
| 189 | |
| 190 | /* Start inner kernel loop */ |
| 191 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 192 | { |
| 193 | |
| 194 | /* Get j neighbor index, and coordinate index */ |
| 195 | jnrA = jjnr[jidx]; |
| 196 | jnrB = jjnr[jidx+1]; |
| 197 | jnrC = jjnr[jidx+2]; |
| 198 | jnrD = jjnr[jidx+3]; |
| 199 | j_coord_offsetA = DIM3*jnrA; |
| 200 | j_coord_offsetB = DIM3*jnrB; |
| 201 | j_coord_offsetC = DIM3*jnrC; |
| 202 | j_coord_offsetD = DIM3*jnrD; |
| 203 | |
| 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, |
| 207 | &jx0,&jy0,&jz0); |
| 208 | |
| 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 | |
| 214 | /* Calculate squared distance and things based on it */ |
| 215 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 216 | |
| 217 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 218 | |
| 219 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 220 | |
| 221 | /* Load parameters for j particles */ |
| 222 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 223 | charge+jnrC+0,charge+jnrD+0); |
| 224 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 225 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 226 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 227 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 228 | |
| 229 | /************************** |
| 230 | * CALCULATE INTERACTIONS * |
| 231 | **************************/ |
| 232 | |
| 233 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 234 | { |
| 235 | |
| 236 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 237 | |
| 238 | /* Compute parameters for interactions between i and j atoms */ |
| 239 | qq00 = _mm_mul_ps(iq0,jq0); |
| 240 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 241 | vdwparam+vdwioffset0+vdwjidx0B, |
| 242 | vdwparam+vdwioffset0+vdwjidx0C, |
| 243 | vdwparam+vdwioffset0+vdwjidx0D, |
| 244 | &c6_00,&c12_00); |
| 245 | |
| 246 | /* EWALD ELECTROSTATICS */ |
| 247 | |
| 248 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 249 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 250 | ewitab = _mm_cvttps_epi32(ewrt); |
| 251 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 252 | ewitab = _mm_slli_epi32(ewitab,2); |
| 253 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 254 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 255 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 256 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 257 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 258 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 259 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 260 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
| 261 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 262 | |
| 263 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 264 | |
| 265 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 266 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 267 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 268 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 269 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 270 | |
| 271 | d = _mm_sub_ps(r00,rswitch); |
| 272 | d = _mm_max_ps(d,_mm_setzero_ps()); |
| 273 | d2 = _mm_mul_ps(d,d); |
| 274 | 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))))))); |
| 275 | |
| 276 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
| 277 | |
| 278 | /* Evaluate switch function */ |
| 279 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
| 280 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
| 281 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
| 282 | velec = _mm_mul_ps(velec,sw); |
| 283 | vvdw = _mm_mul_ps(vvdw,sw); |
| 284 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 285 | |
| 286 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 287 | velec = _mm_and_ps(velec,cutoff_mask); |
| 288 | velecsum = _mm_add_ps(velecsum,velec); |
| 289 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
| 290 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 291 | |
| 292 | fscal = _mm_add_ps(felec,fvdw); |
| 293 | |
| 294 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 295 | |
| 296 | /* Calculate temporary vectorial force */ |
| 297 | tx = _mm_mul_ps(fscal,dx00); |
| 298 | ty = _mm_mul_ps(fscal,dy00); |
| 299 | tz = _mm_mul_ps(fscal,dz00); |
| 300 | |
| 301 | /* Update vectorial force */ |
| 302 | fix0 = _mm_add_ps(fix0,tx); |
| 303 | fiy0 = _mm_add_ps(fiy0,ty); |
| 304 | fiz0 = _mm_add_ps(fiz0,tz); |
| 305 | |
| 306 | fjptrA = f+j_coord_offsetA; |
| 307 | fjptrB = f+j_coord_offsetB; |
| 308 | fjptrC = f+j_coord_offsetC; |
| 309 | fjptrD = f+j_coord_offsetD; |
| 310 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 311 | |
| 312 | } |
| 313 | |
| 314 | /* Inner loop uses 83 flops */ |
| 315 | } |
| 316 | |
| 317 | if(jidx<j_index_end) |
| 318 | { |
| 319 | |
| 320 | /* Get j neighbor index, and coordinate index */ |
| 321 | jnrlistA = jjnr[jidx]; |
| 322 | jnrlistB = jjnr[jidx+1]; |
| 323 | jnrlistC = jjnr[jidx+2]; |
| 324 | jnrlistD = jjnr[jidx+3]; |
| 325 | /* Sign of each element will be negative for non-real atoms. |
| 326 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 327 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 328 | */ |
| 329 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 330 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 331 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 332 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 333 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 334 | j_coord_offsetA = DIM3*jnrA; |
| 335 | j_coord_offsetB = DIM3*jnrB; |
| 336 | j_coord_offsetC = DIM3*jnrC; |
| 337 | j_coord_offsetD = DIM3*jnrD; |
| 338 | |
| 339 | /* load j atom coordinates */ |
| 340 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 341 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 342 | &jx0,&jy0,&jz0); |
| 343 | |
| 344 | /* Calculate displacement vector */ |
| 345 | dx00 = _mm_sub_ps(ix0,jx0); |
| 346 | dy00 = _mm_sub_ps(iy0,jy0); |
| 347 | dz00 = _mm_sub_ps(iz0,jz0); |
| 348 | |
| 349 | /* Calculate squared distance and things based on it */ |
| 350 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 351 | |
| 352 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 353 | |
| 354 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 355 | |
| 356 | /* Load parameters for j particles */ |
| 357 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 358 | charge+jnrC+0,charge+jnrD+0); |
| 359 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 360 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 361 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 362 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 363 | |
| 364 | /************************** |
| 365 | * CALCULATE INTERACTIONS * |
| 366 | **************************/ |
| 367 | |
| 368 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 369 | { |
| 370 | |
| 371 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 372 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 373 | |
| 374 | /* Compute parameters for interactions between i and j atoms */ |
| 375 | qq00 = _mm_mul_ps(iq0,jq0); |
| 376 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 377 | vdwparam+vdwioffset0+vdwjidx0B, |
| 378 | vdwparam+vdwioffset0+vdwjidx0C, |
| 379 | vdwparam+vdwioffset0+vdwjidx0D, |
| 380 | &c6_00,&c12_00); |
| 381 | |
| 382 | /* EWALD ELECTROSTATICS */ |
| 383 | |
| 384 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 385 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 386 | ewitab = _mm_cvttps_epi32(ewrt); |
| 387 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 388 | ewitab = _mm_slli_epi32(ewitab,2); |
| 389 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 390 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 391 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 392 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 393 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 394 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 395 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 396 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
| 397 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 398 | |
| 399 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 400 | |
| 401 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 402 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 403 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 404 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 405 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 406 | |
| 407 | d = _mm_sub_ps(r00,rswitch); |
| 408 | d = _mm_max_ps(d,_mm_setzero_ps()); |
| 409 | d2 = _mm_mul_ps(d,d); |
| 410 | 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))))))); |
| 411 | |
| 412 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
| 413 | |
| 414 | /* Evaluate switch function */ |
| 415 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
| 416 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
| 417 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
| 418 | velec = _mm_mul_ps(velec,sw); |
| 419 | vvdw = _mm_mul_ps(vvdw,sw); |
| 420 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 421 | |
| 422 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 423 | velec = _mm_and_ps(velec,cutoff_mask); |
| 424 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 425 | velecsum = _mm_add_ps(velecsum,velec); |
| 426 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
| 427 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
| 428 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 429 | |
| 430 | fscal = _mm_add_ps(felec,fvdw); |
| 431 | |
| 432 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 433 | |
| 434 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 435 | |
| 436 | /* Calculate temporary vectorial force */ |
| 437 | tx = _mm_mul_ps(fscal,dx00); |
| 438 | ty = _mm_mul_ps(fscal,dy00); |
| 439 | tz = _mm_mul_ps(fscal,dz00); |
| 440 | |
| 441 | /* Update vectorial force */ |
| 442 | fix0 = _mm_add_ps(fix0,tx); |
| 443 | fiy0 = _mm_add_ps(fiy0,ty); |
| 444 | fiz0 = _mm_add_ps(fiz0,tz); |
| 445 | |
| 446 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 447 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 448 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 449 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 450 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 451 | |
| 452 | } |
| 453 | |
| 454 | /* Inner loop uses 84 flops */ |
| 455 | } |
| 456 | |
| 457 | /* End of innermost loop */ |
| 458 | |
| 459 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
| 460 | f+i_coord_offset,fshift+i_shift_offset); |
| 461 | |
| 462 | ggid = gid[iidx]; |
| 463 | /* Update potential energies */ |
| 464 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
| 465 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
| 466 | |
| 467 | /* Increment number of inner iterations */ |
| 468 | inneriter += j_index_end - j_index_start; |
| 469 | |
| 470 | /* Outer loop uses 9 flops */ |
| 471 | } |
| 472 | |
| 473 | /* Increment number of outer iterations */ |
| 474 | outeriter += nri; |
| 475 | |
| 476 | /* Update outer/inner flops */ |
| 477 | |
| 478 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*84)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*9 + inneriter *84; |
| 479 | } |
| 480 | /* |
| 481 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse4_1_single |
| 482 | * Electrostatics interaction: Ewald |
| 483 | * VdW interaction: LennardJones |
| 484 | * Geometry: Particle-Particle |
| 485 | * Calculate force/pot: Force |
| 486 | */ |
| 487 | void |
| 488 | nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse4_1_single |
| 489 | (t_nblist * gmx_restrict nlist, |
| 490 | rvec * gmx_restrict xx, |
| 491 | rvec * gmx_restrict ff, |
| 492 | t_forcerec * gmx_restrict fr, |
| 493 | t_mdatoms * gmx_restrict mdatoms, |
| 494 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 495 | t_nrnb * gmx_restrict nrnb) |
| 496 | { |
| 497 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 498 | * just 0 for non-waters. |
| 499 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 500 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 501 | */ |
| 502 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 503 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 504 | int jnrA,jnrB,jnrC,jnrD; |
| 505 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 506 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 507 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 508 | real rcutoff_scalar; |
| 509 | real *shiftvec,*fshift,*x,*f; |
| 510 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 511 | real scratch[4*DIM3]; |
| 512 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 513 | int vdwioffset0; |
| 514 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 515 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 516 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 517 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 518 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 519 | real *charge; |
| 520 | int nvdwtype; |
| 521 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 522 | int *vdwtype; |
| 523 | real *vdwparam; |
| 524 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 525 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 526 | __m128i ewitab; |
| 527 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
| 528 | real *ewtab; |
| 529 | __m128 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
| 530 | real rswitch_scalar,d_scalar; |
| 531 | __m128 dummy_mask,cutoff_mask; |
| 532 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 533 | __m128 one = _mm_set1_ps(1.0); |
| 534 | __m128 two = _mm_set1_ps(2.0); |
| 535 | x = xx[0]; |
| 536 | f = ff[0]; |
| 537 | |
| 538 | nri = nlist->nri; |
| 539 | iinr = nlist->iinr; |
| 540 | jindex = nlist->jindex; |
| 541 | jjnr = nlist->jjnr; |
| 542 | shiftidx = nlist->shift; |
| 543 | gid = nlist->gid; |
| 544 | shiftvec = fr->shift_vec[0]; |
| 545 | fshift = fr->fshift[0]; |
| 546 | facel = _mm_set1_ps(fr->epsfac); |
| 547 | charge = mdatoms->chargeA; |
| 548 | nvdwtype = fr->ntype; |
| 549 | vdwparam = fr->nbfp; |
| 550 | vdwtype = mdatoms->typeA; |
| 551 | |
| 552 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
| 553 | ewtab = fr->ic->tabq_coul_FDV0; |
| 554 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
| 555 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
| 556 | |
| 557 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
| 558 | rcutoff_scalar = fr->rcoulomb; |
| 559 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
| 560 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
| 561 | |
| 562 | rswitch_scalar = fr->rcoulomb_switch; |
| 563 | rswitch = _mm_set1_ps(rswitch_scalar); |
| 564 | /* Setup switch parameters */ |
| 565 | d_scalar = rcutoff_scalar-rswitch_scalar; |
| 566 | d = _mm_set1_ps(d_scalar); |
| 567 | swV3 = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar)); |
| 568 | swV4 = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
| 569 | swV5 = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
| 570 | swF2 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar)); |
| 571 | swF3 = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar)); |
| 572 | swF4 = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar)); |
| 573 | |
| 574 | /* Avoid stupid compiler warnings */ |
| 575 | jnrA = jnrB = jnrC = jnrD = 0; |
| 576 | j_coord_offsetA = 0; |
| 577 | j_coord_offsetB = 0; |
| 578 | j_coord_offsetC = 0; |
| 579 | j_coord_offsetD = 0; |
| 580 | |
| 581 | outeriter = 0; |
| 582 | inneriter = 0; |
| 583 | |
| 584 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 585 | { |
| 586 | scratch[iidx] = 0.0; |
| 587 | } |
| 588 | |
| 589 | /* Start outer loop over neighborlists */ |
| 590 | for(iidx=0; iidx<nri; iidx++) |
| 591 | { |
| 592 | /* Load shift vector for this list */ |
| 593 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 594 | |
| 595 | /* Load limits for loop over neighbors */ |
| 596 | j_index_start = jindex[iidx]; |
| 597 | j_index_end = jindex[iidx+1]; |
| 598 | |
| 599 | /* Get outer coordinate index */ |
| 600 | inr = iinr[iidx]; |
| 601 | i_coord_offset = DIM3*inr; |
| 602 | |
| 603 | /* Load i particle coords and add shift vector */ |
| 604 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
| 605 | |
| 606 | fix0 = _mm_setzero_ps(); |
| 607 | fiy0 = _mm_setzero_ps(); |
| 608 | fiz0 = _mm_setzero_ps(); |
| 609 | |
| 610 | /* Load parameters for i particles */ |
| 611 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
| 612 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 613 | |
| 614 | /* Start inner kernel loop */ |
| 615 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 616 | { |
| 617 | |
| 618 | /* Get j neighbor index, and coordinate index */ |
| 619 | jnrA = jjnr[jidx]; |
| 620 | jnrB = jjnr[jidx+1]; |
| 621 | jnrC = jjnr[jidx+2]; |
| 622 | jnrD = jjnr[jidx+3]; |
| 623 | j_coord_offsetA = DIM3*jnrA; |
| 624 | j_coord_offsetB = DIM3*jnrB; |
| 625 | j_coord_offsetC = DIM3*jnrC; |
| 626 | j_coord_offsetD = DIM3*jnrD; |
| 627 | |
| 628 | /* load j atom coordinates */ |
| 629 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 630 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 631 | &jx0,&jy0,&jz0); |
| 632 | |
| 633 | /* Calculate displacement vector */ |
| 634 | dx00 = _mm_sub_ps(ix0,jx0); |
| 635 | dy00 = _mm_sub_ps(iy0,jy0); |
| 636 | dz00 = _mm_sub_ps(iz0,jz0); |
| 637 | |
| 638 | /* Calculate squared distance and things based on it */ |
| 639 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 640 | |
| 641 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 642 | |
| 643 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 644 | |
| 645 | /* Load parameters for j particles */ |
| 646 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 647 | charge+jnrC+0,charge+jnrD+0); |
| 648 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 649 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 650 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 651 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 652 | |
| 653 | /************************** |
| 654 | * CALCULATE INTERACTIONS * |
| 655 | **************************/ |
| 656 | |
| 657 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 658 | { |
| 659 | |
| 660 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 661 | |
| 662 | /* Compute parameters for interactions between i and j atoms */ |
| 663 | qq00 = _mm_mul_ps(iq0,jq0); |
| 664 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 665 | vdwparam+vdwioffset0+vdwjidx0B, |
| 666 | vdwparam+vdwioffset0+vdwjidx0C, |
| 667 | vdwparam+vdwioffset0+vdwjidx0D, |
| 668 | &c6_00,&c12_00); |
| 669 | |
| 670 | /* EWALD ELECTROSTATICS */ |
| 671 | |
| 672 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 673 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 674 | ewitab = _mm_cvttps_epi32(ewrt); |
| 675 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 676 | ewitab = _mm_slli_epi32(ewitab,2); |
| 677 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 678 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 679 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 680 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 681 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 682 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 683 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 684 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
| 685 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 686 | |
| 687 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 688 | |
| 689 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 690 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 691 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 692 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 693 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 694 | |
| 695 | d = _mm_sub_ps(r00,rswitch); |
| 696 | d = _mm_max_ps(d,_mm_setzero_ps()); |
| 697 | d2 = _mm_mul_ps(d,d); |
| 698 | 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))))))); |
| 699 | |
| 700 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
| 701 | |
| 702 | /* Evaluate switch function */ |
| 703 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
| 704 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
| 705 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
| 706 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 707 | |
| 708 | fscal = _mm_add_ps(felec,fvdw); |
| 709 | |
| 710 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 711 | |
| 712 | /* Calculate temporary vectorial force */ |
| 713 | tx = _mm_mul_ps(fscal,dx00); |
| 714 | ty = _mm_mul_ps(fscal,dy00); |
| 715 | tz = _mm_mul_ps(fscal,dz00); |
| 716 | |
| 717 | /* Update vectorial force */ |
| 718 | fix0 = _mm_add_ps(fix0,tx); |
| 719 | fiy0 = _mm_add_ps(fiy0,ty); |
| 720 | fiz0 = _mm_add_ps(fiz0,tz); |
| 721 | |
| 722 | fjptrA = f+j_coord_offsetA; |
| 723 | fjptrB = f+j_coord_offsetB; |
| 724 | fjptrC = f+j_coord_offsetC; |
| 725 | fjptrD = f+j_coord_offsetD; |
| 726 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 727 | |
| 728 | } |
| 729 | |
| 730 | /* Inner loop uses 77 flops */ |
| 731 | } |
| 732 | |
| 733 | if(jidx<j_index_end) |
| 734 | { |
| 735 | |
| 736 | /* Get j neighbor index, and coordinate index */ |
| 737 | jnrlistA = jjnr[jidx]; |
| 738 | jnrlistB = jjnr[jidx+1]; |
| 739 | jnrlistC = jjnr[jidx+2]; |
| 740 | jnrlistD = jjnr[jidx+3]; |
| 741 | /* Sign of each element will be negative for non-real atoms. |
| 742 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 743 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 744 | */ |
| 745 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 746 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 747 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 748 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 749 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 750 | j_coord_offsetA = DIM3*jnrA; |
| 751 | j_coord_offsetB = DIM3*jnrB; |
| 752 | j_coord_offsetC = DIM3*jnrC; |
| 753 | j_coord_offsetD = DIM3*jnrD; |
| 754 | |
| 755 | /* load j atom coordinates */ |
| 756 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 757 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 758 | &jx0,&jy0,&jz0); |
| 759 | |
| 760 | /* Calculate displacement vector */ |
| 761 | dx00 = _mm_sub_ps(ix0,jx0); |
| 762 | dy00 = _mm_sub_ps(iy0,jy0); |
| 763 | dz00 = _mm_sub_ps(iz0,jz0); |
| 764 | |
| 765 | /* Calculate squared distance and things based on it */ |
| 766 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 767 | |
| 768 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 769 | |
| 770 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 771 | |
| 772 | /* Load parameters for j particles */ |
| 773 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 774 | charge+jnrC+0,charge+jnrD+0); |
| 775 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 776 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 777 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 778 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 779 | |
| 780 | /************************** |
| 781 | * CALCULATE INTERACTIONS * |
| 782 | **************************/ |
| 783 | |
| 784 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 785 | { |
| 786 | |
| 787 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 788 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 789 | |
| 790 | /* Compute parameters for interactions between i and j atoms */ |
| 791 | qq00 = _mm_mul_ps(iq0,jq0); |
| 792 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 793 | vdwparam+vdwioffset0+vdwjidx0B, |
| 794 | vdwparam+vdwioffset0+vdwjidx0C, |
| 795 | vdwparam+vdwioffset0+vdwjidx0D, |
| 796 | &c6_00,&c12_00); |
| 797 | |
| 798 | /* EWALD ELECTROSTATICS */ |
| 799 | |
| 800 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 801 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 802 | ewitab = _mm_cvttps_epi32(ewrt); |
| 803 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 804 | ewitab = _mm_slli_epi32(ewitab,2); |
| 805 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 806 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 807 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 808 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 809 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 810 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 811 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 812 | velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec)); |
| 813 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 814 | |
| 815 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 816 | |
| 817 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 818 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 819 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 820 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 821 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 822 | |
| 823 | d = _mm_sub_ps(r00,rswitch); |
| 824 | d = _mm_max_ps(d,_mm_setzero_ps()); |
| 825 | d2 = _mm_mul_ps(d,d); |
| 826 | 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))))))); |
| 827 | |
| 828 | dsw = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4))))); |
| 829 | |
| 830 | /* Evaluate switch function */ |
| 831 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
| 832 | felec = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) ); |
| 833 | fvdw = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) ); |
| 834 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 835 | |
| 836 | fscal = _mm_add_ps(felec,fvdw); |
| 837 | |
| 838 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 839 | |
| 840 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 841 | |
| 842 | /* Calculate temporary vectorial force */ |
| 843 | tx = _mm_mul_ps(fscal,dx00); |
| 844 | ty = _mm_mul_ps(fscal,dy00); |
| 845 | tz = _mm_mul_ps(fscal,dz00); |
| 846 | |
| 847 | /* Update vectorial force */ |
| 848 | fix0 = _mm_add_ps(fix0,tx); |
| 849 | fiy0 = _mm_add_ps(fiy0,ty); |
| 850 | fiz0 = _mm_add_ps(fiz0,tz); |
| 851 | |
| 852 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 853 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 854 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 855 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 856 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 857 | |
| 858 | } |
| 859 | |
| 860 | /* Inner loop uses 78 flops */ |
| 861 | } |
| 862 | |
| 863 | /* End of innermost loop */ |
| 864 | |
| 865 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
| 866 | f+i_coord_offset,fshift+i_shift_offset); |
| 867 | |
| 868 | /* Increment number of inner iterations */ |
| 869 | inneriter += j_index_end - j_index_start; |
| 870 | |
| 871 | /* Outer loop uses 7 flops */ |
| 872 | } |
| 873 | |
| 874 | /* Increment number of outer iterations */ |
| 875 | outeriter += nri; |
| 876 | |
| 877 | /* Update outer/inner flops */ |
| 878 | |
| 879 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*78)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *78; |
| 880 | } |