| File: | gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_inner.h |
| Location: | line 753, column 5 |
| Description: | Value stored to 'rsw2_r_S2' 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 | /* This is the innermost loop contents for the 4 x N atom SIMD kernel. |
| 37 | * This flavor of the kernel calculates interactions of 4 i-atoms |
| 38 | * with N j-atoms stored in N wide SIMD registers. |
| 39 | */ |
| 40 | |
| 41 | |
| 42 | /* When calculating RF or Ewald interactions we calculate the electrostatic/LJ |
| 43 | * forces on excluded atom pairs here in the non-bonded loops. |
| 44 | * But when energies and/or virial is required we calculate them |
| 45 | * separately to as then it is easier to separate the energy and virial |
| 46 | * contributions. |
| 47 | */ |
| 48 | #if defined CHECK_EXCLS && (defined CALC_COULOMB || defined LJ_EWALD_GEOM) |
| 49 | #define EXCL_FORCES |
| 50 | #endif |
| 51 | |
| 52 | /* Without exclusions and energies we only need to mask the cut-off, |
| 53 | * this can be faster when we have defined gmx_simd_blendv_r, i.e. an instruction |
| 54 | * that selects from two SIMD registers based on the contents of a third. |
| 55 | */ |
| 56 | #if !(defined CHECK_EXCLS || defined CALC_ENERGIES) && defined GMX_SIMD_HAVE_BLENDV |
| 57 | /* With RF and tabulated Coulomb we replace cmp+and with sub+blendv. |
| 58 | * With gcc this is slower, except for RF on Sandy Bridge. |
| 59 | * Tested with gcc 4.6.2, 4.6.3 and 4.7.1. |
| 60 | */ |
| 61 | #if (defined CALC_COUL_RF || defined CALC_COUL_TAB) && (!defined __GNUC__4 || (defined CALC_COUL_RF && defined GMX_SIMD_X86_AVX_256_OR_HIGHER)) |
| 62 | #define NBNXN_CUTOFF_USE_BLENDV |
| 63 | #endif |
| 64 | /* With analytical Ewald we replace cmp+and+and with sub+blendv+blendv. |
| 65 | * This is only faster with icc on Sandy Bridge (PS kernel slower than gcc 4.7). |
| 66 | * Tested with icc 13. |
| 67 | */ |
| 68 | #if defined CALC_COUL_EWALD && defined __INTEL_COMPILER && defined GMX_SIMD_X86_AVX_256_OR_HIGHER |
| 69 | #define NBNXN_CUTOFF_USE_BLENDV |
| 70 | #endif |
| 71 | #endif |
| 72 | |
| 73 | { |
| 74 | int cj, aj, ajx, ajy, ajz; |
| 75 | |
| 76 | #ifdef ENERGY_GROUPS |
| 77 | /* Energy group indices for two atoms packed into one int */ |
| 78 | int egp_jj[UNROLLJ(4/1)/2]; |
| 79 | #endif |
| 80 | |
| 81 | #ifdef CHECK_EXCLS |
| 82 | /* Interaction (non-exclusion) mask of all 1's or 0's */ |
| 83 | gmx_simd_bool_t__m128 interact_S0; |
| 84 | gmx_simd_bool_t__m128 interact_S1; |
| 85 | gmx_simd_bool_t__m128 interact_S2; |
| 86 | gmx_simd_bool_t__m128 interact_S3; |
| 87 | #endif |
| 88 | |
| 89 | gmx_simd_real_t__m128 jx_S, jy_S, jz_S; |
| 90 | gmx_simd_real_t__m128 dx_S0, dy_S0, dz_S0; |
| 91 | gmx_simd_real_t__m128 dx_S1, dy_S1, dz_S1; |
| 92 | gmx_simd_real_t__m128 dx_S2, dy_S2, dz_S2; |
| 93 | gmx_simd_real_t__m128 dx_S3, dy_S3, dz_S3; |
| 94 | gmx_simd_real_t__m128 tx_S0, ty_S0, tz_S0; |
| 95 | gmx_simd_real_t__m128 tx_S1, ty_S1, tz_S1; |
| 96 | gmx_simd_real_t__m128 tx_S2, ty_S2, tz_S2; |
| 97 | gmx_simd_real_t__m128 tx_S3, ty_S3, tz_S3; |
| 98 | gmx_simd_real_t__m128 rsq_S0, rinv_S0, rinvsq_S0; |
| 99 | gmx_simd_real_t__m128 rsq_S1, rinv_S1, rinvsq_S1; |
| 100 | gmx_simd_real_t__m128 rsq_S2, rinv_S2, rinvsq_S2; |
| 101 | gmx_simd_real_t__m128 rsq_S3, rinv_S3, rinvsq_S3; |
| 102 | #ifndef NBNXN_CUTOFF_USE_BLENDV |
| 103 | /* wco: within cut-off, mask of all 1's or 0's */ |
| 104 | gmx_simd_bool_t__m128 wco_S0; |
| 105 | gmx_simd_bool_t__m128 wco_S1; |
| 106 | gmx_simd_bool_t__m128 wco_S2; |
| 107 | gmx_simd_bool_t__m128 wco_S3; |
| 108 | #endif |
| 109 | #ifdef VDW_CUTOFF_CHECK |
| 110 | gmx_simd_bool_t__m128 wco_vdw_S0; |
| 111 | gmx_simd_bool_t__m128 wco_vdw_S1; |
| 112 | #ifndef HALF_LJ |
| 113 | gmx_simd_bool_t__m128 wco_vdw_S2; |
| 114 | gmx_simd_bool_t__m128 wco_vdw_S3; |
| 115 | #endif |
| 116 | #endif |
| 117 | |
| 118 | #if (defined CALC_COULOMB && defined CALC_COUL_TAB) || defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH |
| 119 | gmx_simd_real_t__m128 r_S0; |
| 120 | gmx_simd_real_t__m128 r_S1; |
| 121 | gmx_simd_real_t__m128 r_S2; |
| 122 | gmx_simd_real_t__m128 r_S3; |
| 123 | #endif |
| 124 | |
| 125 | #if defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH |
| 126 | gmx_simd_real_t__m128 rsw_S0, rsw2_S0, rsw2_r_S0; |
| 127 | gmx_simd_real_t__m128 rsw_S1, rsw2_S1, rsw2_r_S1; |
| 128 | #ifndef HALF_LJ |
| 129 | gmx_simd_real_t__m128 rsw_S2, rsw2_S2, rsw2_r_S2; |
| 130 | gmx_simd_real_t__m128 rsw_S3, rsw2_S3, rsw2_r_S3; |
| 131 | #endif |
| 132 | #endif |
| 133 | |
| 134 | #ifdef CALC_COULOMB |
| 135 | #ifdef CHECK_EXCLS |
| 136 | /* 1/r masked with the interaction mask */ |
| 137 | gmx_simd_real_t__m128 rinv_ex_S0; |
| 138 | gmx_simd_real_t__m128 rinv_ex_S1; |
| 139 | gmx_simd_real_t__m128 rinv_ex_S2; |
| 140 | gmx_simd_real_t__m128 rinv_ex_S3; |
| 141 | #endif |
| 142 | gmx_simd_real_t__m128 jq_S; |
| 143 | gmx_simd_real_t__m128 qq_S0; |
| 144 | gmx_simd_real_t__m128 qq_S1; |
| 145 | gmx_simd_real_t__m128 qq_S2; |
| 146 | gmx_simd_real_t__m128 qq_S3; |
| 147 | #ifdef CALC_COUL_TAB |
| 148 | /* The force (PME mesh force) we need to subtract from 1/r^2 */ |
| 149 | gmx_simd_real_t__m128 fsub_S0; |
| 150 | gmx_simd_real_t__m128 fsub_S1; |
| 151 | gmx_simd_real_t__m128 fsub_S2; |
| 152 | gmx_simd_real_t__m128 fsub_S3; |
| 153 | #endif |
| 154 | #ifdef CALC_COUL_EWALD |
| 155 | gmx_simd_real_t__m128 brsq_S0, brsq_S1, brsq_S2, brsq_S3; |
| 156 | gmx_simd_real_t__m128 ewcorr_S0, ewcorr_S1, ewcorr_S2, ewcorr_S3; |
| 157 | #endif |
| 158 | |
| 159 | /* frcoul = (1/r - fsub)*r */ |
| 160 | gmx_simd_real_t__m128 frcoul_S0; |
| 161 | gmx_simd_real_t__m128 frcoul_S1; |
| 162 | gmx_simd_real_t__m128 frcoul_S2; |
| 163 | gmx_simd_real_t__m128 frcoul_S3; |
| 164 | #ifdef CALC_COUL_TAB |
| 165 | /* For tables: r, rs=r/sp, rf=floor(rs), frac=rs-rf */ |
| 166 | gmx_simd_real_t__m128 rs_S0, rf_S0, frac_S0; |
| 167 | gmx_simd_real_t__m128 rs_S1, rf_S1, frac_S1; |
| 168 | gmx_simd_real_t__m128 rs_S2, rf_S2, frac_S2; |
| 169 | gmx_simd_real_t__m128 rs_S3, rf_S3, frac_S3; |
| 170 | /* Table index: rs truncated to an int */ |
| 171 | gmx_simd_int32_t__m128i ti_S0, ti_S1, ti_S2, ti_S3; |
| 172 | /* Linear force table values */ |
| 173 | gmx_simd_real_t__m128 ctab0_S0, ctab1_S0; |
| 174 | gmx_simd_real_t__m128 ctab0_S1, ctab1_S1; |
| 175 | gmx_simd_real_t__m128 ctab0_S2, ctab1_S2; |
| 176 | gmx_simd_real_t__m128 ctab0_S3, ctab1_S3; |
| 177 | #ifdef CALC_ENERGIES |
| 178 | /* Quadratic energy table value */ |
| 179 | gmx_simd_real_t__m128 ctabv_S0; |
| 180 | gmx_simd_real_t__m128 ctabv_S1; |
| 181 | gmx_simd_real_t__m128 ctabv_S2; |
| 182 | gmx_simd_real_t__m128 ctabv_S3; |
| 183 | #endif |
| 184 | #endif |
| 185 | #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB) |
| 186 | /* The potential (PME mesh) we need to subtract from 1/r */ |
| 187 | gmx_simd_real_t__m128 vc_sub_S0; |
| 188 | gmx_simd_real_t__m128 vc_sub_S1; |
| 189 | gmx_simd_real_t__m128 vc_sub_S2; |
| 190 | gmx_simd_real_t__m128 vc_sub_S3; |
| 191 | #endif |
| 192 | #ifdef CALC_ENERGIES |
| 193 | /* Electrostatic potential */ |
| 194 | gmx_simd_real_t__m128 vcoul_S0; |
| 195 | gmx_simd_real_t__m128 vcoul_S1; |
| 196 | gmx_simd_real_t__m128 vcoul_S2; |
| 197 | gmx_simd_real_t__m128 vcoul_S3; |
| 198 | #endif |
| 199 | #endif |
| 200 | /* The force times 1/r */ |
| 201 | gmx_simd_real_t__m128 fscal_S0; |
| 202 | gmx_simd_real_t__m128 fscal_S1; |
| 203 | gmx_simd_real_t__m128 fscal_S2; |
| 204 | gmx_simd_real_t__m128 fscal_S3; |
| 205 | |
| 206 | #ifdef CALC_LJ |
| 207 | #ifdef LJ_COMB_LB |
| 208 | /* LJ sigma_j/2 and sqrt(epsilon_j) */ |
| 209 | gmx_simd_real_t__m128 hsig_j_S, seps_j_S; |
| 210 | /* LJ sigma_ij and epsilon_ij */ |
| 211 | gmx_simd_real_t__m128 sig_S0, eps_S0; |
| 212 | gmx_simd_real_t__m128 sig_S1, eps_S1; |
| 213 | #ifndef HALF_LJ |
| 214 | gmx_simd_real_t__m128 sig_S2, eps_S2; |
| 215 | gmx_simd_real_t__m128 sig_S3, eps_S3; |
| 216 | #endif |
| 217 | #ifdef CALC_ENERGIES |
| 218 | gmx_simd_real_t__m128 sig2_S0, sig6_S0; |
| 219 | gmx_simd_real_t__m128 sig2_S1, sig6_S1; |
| 220 | #ifndef HALF_LJ |
| 221 | gmx_simd_real_t__m128 sig2_S2, sig6_S2; |
| 222 | gmx_simd_real_t__m128 sig2_S3, sig6_S3; |
| 223 | #endif |
| 224 | #endif /* LJ_COMB_LB */ |
| 225 | #endif /* CALC_LJ */ |
| 226 | |
| 227 | #ifdef LJ_COMB_GEOM |
| 228 | gmx_simd_real_t__m128 c6s_j_S, c12s_j_S; |
| 229 | #endif |
| 230 | |
| 231 | #if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM |
| 232 | /* Index for loading LJ parameters, complicated when interleaving */ |
| 233 | int aj2; |
| 234 | #endif |
| 235 | |
| 236 | #ifndef FIX_LJ_C |
| 237 | /* LJ C6 and C12 parameters, used with geometric comb. rule */ |
| 238 | gmx_simd_real_t__m128 c6_S0, c12_S0; |
| 239 | gmx_simd_real_t__m128 c6_S1, c12_S1; |
| 240 | #ifndef HALF_LJ |
| 241 | gmx_simd_real_t__m128 c6_S2, c12_S2; |
| 242 | gmx_simd_real_t__m128 c6_S3, c12_S3; |
| 243 | #endif |
| 244 | #endif |
| 245 | |
| 246 | /* Intermediate variables for LJ calculation */ |
| 247 | #ifndef LJ_COMB_LB |
| 248 | gmx_simd_real_t__m128 rinvsix_S0; |
| 249 | gmx_simd_real_t__m128 rinvsix_S1; |
| 250 | #ifndef HALF_LJ |
| 251 | gmx_simd_real_t__m128 rinvsix_S2; |
| 252 | gmx_simd_real_t__m128 rinvsix_S3; |
| 253 | #endif |
| 254 | #endif |
| 255 | #ifdef LJ_COMB_LB |
| 256 | gmx_simd_real_t__m128 sir_S0, sir2_S0, sir6_S0; |
| 257 | gmx_simd_real_t__m128 sir_S1, sir2_S1, sir6_S1; |
| 258 | #ifndef HALF_LJ |
| 259 | gmx_simd_real_t__m128 sir_S2, sir2_S2, sir6_S2; |
| 260 | gmx_simd_real_t__m128 sir_S3, sir2_S3, sir6_S3; |
| 261 | #endif |
| 262 | #endif |
| 263 | |
| 264 | gmx_simd_real_t__m128 FrLJ6_S0, FrLJ12_S0, frLJ_S0; |
| 265 | gmx_simd_real_t__m128 FrLJ6_S1, FrLJ12_S1, frLJ_S1; |
| 266 | #ifndef HALF_LJ |
| 267 | gmx_simd_real_t__m128 FrLJ6_S2, FrLJ12_S2, frLJ_S2; |
| 268 | gmx_simd_real_t__m128 FrLJ6_S3, FrLJ12_S3, frLJ_S3; |
| 269 | #endif |
| 270 | #if defined CALC_ENERGIES || defined LJ_POT_SWITCH |
| 271 | gmx_simd_real_t__m128 VLJ6_S0, VLJ12_S0, VLJ_S0; |
| 272 | gmx_simd_real_t__m128 VLJ6_S1, VLJ12_S1, VLJ_S1; |
| 273 | #ifndef HALF_LJ |
| 274 | gmx_simd_real_t__m128 VLJ6_S2, VLJ12_S2, VLJ_S2; |
| 275 | gmx_simd_real_t__m128 VLJ6_S3, VLJ12_S3, VLJ_S3; |
| 276 | #endif |
| 277 | #endif |
| 278 | #endif /* CALC_LJ */ |
| 279 | |
| 280 | /* j-cluster index */ |
| 281 | cj = l_cj[cjind].cj; |
| 282 | |
| 283 | /* Atom indices (of the first atom in the cluster) */ |
| 284 | aj = cj*UNROLLJ(4/1); |
| 285 | #if defined CALC_LJ && (defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM) |
| 286 | #if UNROLLJ(4/1) == STRIDE(4/1) |
| 287 | aj2 = aj*2; |
| 288 | #else |
| 289 | aj2 = (cj>>1)*2*STRIDE(4/1) + (cj & 1)*UNROLLJ(4/1); |
| 290 | #endif |
| 291 | #endif |
| 292 | #if UNROLLJ(4/1) == STRIDE(4/1) |
| 293 | ajx = aj*DIM3; |
| 294 | #else |
| 295 | ajx = (cj>>1)*DIM3*STRIDE(4/1) + (cj & 1)*UNROLLJ(4/1); |
| 296 | #endif |
| 297 | ajy = ajx + STRIDE(4/1); |
| 298 | ajz = ajy + STRIDE(4/1); |
| 299 | |
| 300 | #ifdef CHECK_EXCLS |
| 301 | gmx_load_simd_4xn_interactions(l_cj[cjind].excl, |
| 302 | filter_S0, filter_S1, |
| 303 | filter_S2, filter_S3, |
| 304 | #ifdef GMX_SIMD_IBM_QPX |
| 305 | l_cj[cjind].interaction_mask_indices, |
| 306 | nbat->simd_interaction_array, |
| 307 | #else |
| 308 | /* The struct fields do not exist |
| 309 | except on BlueGene/Q */ |
| 310 | NULL((void*)0), |
| 311 | NULL((void*)0), |
| 312 | #endif |
| 313 | &interact_S0, &interact_S1, |
| 314 | &interact_S2, &interact_S3); |
| 315 | #endif /* CHECK_EXCLS */ |
| 316 | |
| 317 | /* load j atom coordinates */ |
| 318 | jx_S = gmx_simd_load_r_mm_load_ps(x+ajx); |
| 319 | jy_S = gmx_simd_load_r_mm_load_ps(x+ajy); |
| 320 | jz_S = gmx_simd_load_r_mm_load_ps(x+ajz); |
| 321 | |
| 322 | /* Calculate distance */ |
| 323 | dx_S0 = gmx_simd_sub_r_mm_sub_ps(ix_S0, jx_S); |
| 324 | dy_S0 = gmx_simd_sub_r_mm_sub_ps(iy_S0, jy_S); |
| 325 | dz_S0 = gmx_simd_sub_r_mm_sub_ps(iz_S0, jz_S); |
| 326 | dx_S1 = gmx_simd_sub_r_mm_sub_ps(ix_S1, jx_S); |
| 327 | dy_S1 = gmx_simd_sub_r_mm_sub_ps(iy_S1, jy_S); |
| 328 | dz_S1 = gmx_simd_sub_r_mm_sub_ps(iz_S1, jz_S); |
| 329 | dx_S2 = gmx_simd_sub_r_mm_sub_ps(ix_S2, jx_S); |
| 330 | dy_S2 = gmx_simd_sub_r_mm_sub_ps(iy_S2, jy_S); |
| 331 | dz_S2 = gmx_simd_sub_r_mm_sub_ps(iz_S2, jz_S); |
| 332 | dx_S3 = gmx_simd_sub_r_mm_sub_ps(ix_S3, jx_S); |
| 333 | dy_S3 = gmx_simd_sub_r_mm_sub_ps(iy_S3, jy_S); |
| 334 | dz_S3 = gmx_simd_sub_r_mm_sub_ps(iz_S3, jz_S); |
| 335 | |
| 336 | /* rsq = dx*dx+dy*dy+dz*dz */ |
| 337 | rsq_S0 = gmx_simd_calc_rsq_rgmx_simd_norm2_f(dx_S0, dy_S0, dz_S0); |
| 338 | rsq_S1 = gmx_simd_calc_rsq_rgmx_simd_norm2_f(dx_S1, dy_S1, dz_S1); |
| 339 | rsq_S2 = gmx_simd_calc_rsq_rgmx_simd_norm2_f(dx_S2, dy_S2, dz_S2); |
| 340 | rsq_S3 = gmx_simd_calc_rsq_rgmx_simd_norm2_f(dx_S3, dy_S3, dz_S3); |
| 341 | |
| 342 | #ifndef NBNXN_CUTOFF_USE_BLENDV |
| 343 | wco_S0 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S0, rc2_S); |
| 344 | wco_S1 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S1, rc2_S); |
| 345 | wco_S2 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S2, rc2_S); |
| 346 | wco_S3 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S3, rc2_S); |
| 347 | #endif |
| 348 | |
| 349 | #ifdef CHECK_EXCLS |
| 350 | #ifdef EXCL_FORCES |
| 351 | /* Only remove the (sub-)diagonal to avoid double counting */ |
| 352 | #if UNROLLJ(4/1) == UNROLLI4 |
| 353 | if (cj == ci_sh) |
| 354 | { |
| 355 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, diagonal_mask_S0); |
| 356 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, diagonal_mask_S1); |
| 357 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, diagonal_mask_S2); |
| 358 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, diagonal_mask_S3); |
| 359 | } |
| 360 | #else |
| 361 | #if UNROLLJ(4/1) < UNROLLI4 |
| 362 | if (cj == ci_sh*2) |
| 363 | { |
| 364 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, diagonal_mask0_S0); |
| 365 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, diagonal_mask0_S1); |
| 366 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, diagonal_mask0_S2); |
| 367 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, diagonal_mask0_S3); |
| 368 | } |
| 369 | if (cj == ci_sh*2 + 1) |
| 370 | { |
| 371 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, diagonal_mask1_S0); |
| 372 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, diagonal_mask1_S1); |
| 373 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, diagonal_mask1_S2); |
| 374 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, diagonal_mask1_S3); |
| 375 | } |
| 376 | #else |
| 377 | if (cj*2 == ci_sh) |
| 378 | { |
| 379 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, diagonal_mask0_S0); |
| 380 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, diagonal_mask0_S1); |
| 381 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, diagonal_mask0_S2); |
| 382 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, diagonal_mask0_S3); |
| 383 | } |
| 384 | else if (cj*2 + 1 == ci_sh) |
| 385 | { |
| 386 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, diagonal_mask1_S0); |
| 387 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, diagonal_mask1_S1); |
| 388 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, diagonal_mask1_S2); |
| 389 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, diagonal_mask1_S3); |
| 390 | } |
| 391 | #endif |
| 392 | #endif |
| 393 | #else /* EXCL_FORCES */ |
| 394 | /* No exclusion forces: remove all excluded atom pairs from the list */ |
| 395 | wco_S0 = gmx_simd_and_b_mm_and_ps(wco_S0, interact_S0); |
| 396 | wco_S1 = gmx_simd_and_b_mm_and_ps(wco_S1, interact_S1); |
| 397 | wco_S2 = gmx_simd_and_b_mm_and_ps(wco_S2, interact_S2); |
| 398 | wco_S3 = gmx_simd_and_b_mm_and_ps(wco_S3, interact_S3); |
| 399 | #endif |
| 400 | #endif |
| 401 | |
| 402 | #ifdef COUNT_PAIRS |
| 403 | { |
| 404 | int i, j; |
| 405 | real tmpa[2*GMX_SIMD_REAL_WIDTH4], *tmp; |
| 406 | tmp = gmx_simd_align_rgmx_simd_align_f(tmpa); |
| 407 | for (i = 0; i < UNROLLI4; i++) |
| 408 | { |
| 409 | gmx_simd_store_r_mm_store_ps(tmp, gmx_simd_sub_r_mm_sub_ps(rc2_S, i == 0 ? rsq_S0 : (i == 1 ? rsq_S1 : (i == 2 ? rsq_S2 : rsq_S3)))); |
| 410 | for (j = 0; j < UNROLLJ(4/1); j++) |
| 411 | { |
| 412 | if (tmp[j] >= 0) |
| 413 | { |
| 414 | npair++; |
| 415 | } |
| 416 | } |
| 417 | } |
| 418 | } |
| 419 | #endif |
| 420 | |
| 421 | #ifdef CHECK_EXCLS |
| 422 | /* For excluded pairs add a small number to avoid r^-6 = NaN */ |
| 423 | rsq_S0 = gmx_simd_add_r_mm_add_ps(rsq_S0, gmx_simd_blendv_r_mm_blendv_ps(avoid_sing_S, gmx_simd_setzero_r_mm_setzero_ps(), interact_S0)); |
| 424 | rsq_S1 = gmx_simd_add_r_mm_add_ps(rsq_S1, gmx_simd_blendv_r_mm_blendv_ps(avoid_sing_S, gmx_simd_setzero_r_mm_setzero_ps(), interact_S1)); |
| 425 | rsq_S2 = gmx_simd_add_r_mm_add_ps(rsq_S2, gmx_simd_blendv_r_mm_blendv_ps(avoid_sing_S, gmx_simd_setzero_r_mm_setzero_ps(), interact_S2)); |
| 426 | rsq_S3 = gmx_simd_add_r_mm_add_ps(rsq_S3, gmx_simd_blendv_r_mm_blendv_ps(avoid_sing_S, gmx_simd_setzero_r_mm_setzero_ps(), interact_S3)); |
| 427 | #endif |
| 428 | |
| 429 | /* Calculate 1/r */ |
| 430 | #ifndef GMX_DOUBLE |
| 431 | rinv_S0 = gmx_simd_invsqrt_rgmx_simd_invsqrt_f(rsq_S0); |
| 432 | rinv_S1 = gmx_simd_invsqrt_rgmx_simd_invsqrt_f(rsq_S1); |
| 433 | rinv_S2 = gmx_simd_invsqrt_rgmx_simd_invsqrt_f(rsq_S2); |
| 434 | rinv_S3 = gmx_simd_invsqrt_rgmx_simd_invsqrt_f(rsq_S3); |
| 435 | #else |
| 436 | gmx_simd_invsqrt_pair_rgmx_simd_invsqrt_pair_f(rsq_S0, rsq_S1, &rinv_S0, &rinv_S1); |
| 437 | gmx_simd_invsqrt_pair_rgmx_simd_invsqrt_pair_f(rsq_S2, rsq_S3, &rinv_S2, &rinv_S3); |
| 438 | #endif |
| 439 | |
| 440 | #ifdef CALC_COULOMB |
| 441 | /* Load parameters for j atom */ |
| 442 | jq_S = gmx_simd_load_r_mm_load_ps(q+aj); |
| 443 | qq_S0 = gmx_simd_mul_r_mm_mul_ps(iq_S0, jq_S); |
| 444 | qq_S1 = gmx_simd_mul_r_mm_mul_ps(iq_S1, jq_S); |
| 445 | qq_S2 = gmx_simd_mul_r_mm_mul_ps(iq_S2, jq_S); |
| 446 | qq_S3 = gmx_simd_mul_r_mm_mul_ps(iq_S3, jq_S); |
| 447 | #endif |
| 448 | |
| 449 | #ifdef CALC_LJ |
| 450 | |
| 451 | #if !defined LJ_COMB_GEOM && !defined LJ_COMB_LB && !defined FIX_LJ_C |
| 452 | load_lj_pair_params(nbfp0, type, aj, &c6_S0, &c12_S0); |
| 453 | load_lj_pair_params(nbfp1, type, aj, &c6_S1, &c12_S1); |
| 454 | #ifndef HALF_LJ |
| 455 | load_lj_pair_params(nbfp2, type, aj, &c6_S2, &c12_S2); |
| 456 | load_lj_pair_params(nbfp3, type, aj, &c6_S3, &c12_S3); |
| 457 | #endif |
| 458 | #endif /* not defined any LJ rule */ |
| 459 | |
| 460 | #ifdef LJ_COMB_GEOM |
| 461 | c6s_j_S = gmx_simd_load_r_mm_load_ps(ljc+aj2+0); |
| 462 | c12s_j_S = gmx_simd_load_r_mm_load_ps(ljc+aj2+STRIDE(4/1)); |
| 463 | c6_S0 = gmx_simd_mul_r_mm_mul_ps(c6s_S0, c6s_j_S ); |
| 464 | c6_S1 = gmx_simd_mul_r_mm_mul_ps(c6s_S1, c6s_j_S ); |
| 465 | #ifndef HALF_LJ |
| 466 | c6_S2 = gmx_simd_mul_r_mm_mul_ps(c6s_S2, c6s_j_S ); |
| 467 | c6_S3 = gmx_simd_mul_r_mm_mul_ps(c6s_S3, c6s_j_S ); |
| 468 | #endif |
| 469 | c12_S0 = gmx_simd_mul_r_mm_mul_ps(c12s_S0, c12s_j_S); |
| 470 | c12_S1 = gmx_simd_mul_r_mm_mul_ps(c12s_S1, c12s_j_S); |
| 471 | #ifndef HALF_LJ |
| 472 | c12_S2 = gmx_simd_mul_r_mm_mul_ps(c12s_S2, c12s_j_S); |
| 473 | c12_S3 = gmx_simd_mul_r_mm_mul_ps(c12s_S3, c12s_j_S); |
| 474 | #endif |
| 475 | #endif /* LJ_COMB_GEOM */ |
| 476 | |
| 477 | #ifdef LJ_COMB_LB |
| 478 | hsig_j_S = gmx_simd_load_r_mm_load_ps(ljc+aj2+0); |
| 479 | seps_j_S = gmx_simd_load_r_mm_load_ps(ljc+aj2+STRIDE(4/1)); |
| 480 | |
| 481 | sig_S0 = gmx_simd_add_r_mm_add_ps(hsig_i_S0, hsig_j_S); |
| 482 | sig_S1 = gmx_simd_add_r_mm_add_ps(hsig_i_S1, hsig_j_S); |
| 483 | eps_S0 = gmx_simd_mul_r_mm_mul_ps(seps_i_S0, seps_j_S); |
| 484 | eps_S1 = gmx_simd_mul_r_mm_mul_ps(seps_i_S1, seps_j_S); |
| 485 | #ifndef HALF_LJ |
| 486 | sig_S2 = gmx_simd_add_r_mm_add_ps(hsig_i_S2, hsig_j_S); |
| 487 | sig_S3 = gmx_simd_add_r_mm_add_ps(hsig_i_S3, hsig_j_S); |
| 488 | eps_S2 = gmx_simd_mul_r_mm_mul_ps(seps_i_S2, seps_j_S); |
| 489 | eps_S3 = gmx_simd_mul_r_mm_mul_ps(seps_i_S3, seps_j_S); |
| 490 | #endif |
| 491 | #endif /* LJ_COMB_LB */ |
| 492 | |
| 493 | #endif /* CALC_LJ */ |
| 494 | |
| 495 | #ifndef NBNXN_CUTOFF_USE_BLENDV |
| 496 | rinv_S0 = gmx_simd_blendzero_r_mm_and_ps(rinv_S0, wco_S0); |
| 497 | rinv_S1 = gmx_simd_blendzero_r_mm_and_ps(rinv_S1, wco_S1); |
| 498 | rinv_S2 = gmx_simd_blendzero_r_mm_and_ps(rinv_S2, wco_S2); |
| 499 | rinv_S3 = gmx_simd_blendzero_r_mm_and_ps(rinv_S3, wco_S3); |
| 500 | #else |
| 501 | /* We only need to mask for the cut-off: blendv is faster */ |
| 502 | rinv_S0 = gmx_simd_blendv_r_mm_blendv_ps(rinv_S0, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S0)); |
| 503 | rinv_S1 = gmx_simd_blendv_r_mm_blendv_ps(rinv_S1, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S1)); |
| 504 | rinv_S2 = gmx_simd_blendv_r_mm_blendv_ps(rinv_S2, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S2)); |
| 505 | rinv_S3 = gmx_simd_blendv_r_mm_blendv_ps(rinv_S3, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S3)); |
| 506 | #endif |
| 507 | |
| 508 | rinvsq_S0 = gmx_simd_mul_r_mm_mul_ps(rinv_S0, rinv_S0); |
| 509 | rinvsq_S1 = gmx_simd_mul_r_mm_mul_ps(rinv_S1, rinv_S1); |
| 510 | rinvsq_S2 = gmx_simd_mul_r_mm_mul_ps(rinv_S2, rinv_S2); |
| 511 | rinvsq_S3 = gmx_simd_mul_r_mm_mul_ps(rinv_S3, rinv_S3); |
| 512 | |
| 513 | #ifdef CALC_COULOMB |
| 514 | /* Note that here we calculate force*r, not the usual force/r. |
| 515 | * This allows avoiding masking the reaction-field contribution, |
| 516 | * as frcoul is later multiplied by rinvsq which has been |
| 517 | * masked with the cut-off check. |
| 518 | */ |
| 519 | |
| 520 | #ifdef EXCL_FORCES |
| 521 | /* Only add 1/r for non-excluded atom pairs */ |
| 522 | rinv_ex_S0 = gmx_simd_blendzero_r_mm_and_ps(rinv_S0, interact_S0); |
| 523 | rinv_ex_S1 = gmx_simd_blendzero_r_mm_and_ps(rinv_S1, interact_S1); |
| 524 | rinv_ex_S2 = gmx_simd_blendzero_r_mm_and_ps(rinv_S2, interact_S2); |
| 525 | rinv_ex_S3 = gmx_simd_blendzero_r_mm_and_ps(rinv_S3, interact_S3); |
| 526 | #else |
| 527 | /* No exclusion forces, we always need 1/r */ |
| 528 | #define rinv_ex_S0 rinv_S0 |
| 529 | #define rinv_ex_S1 rinv_S1 |
| 530 | #define rinv_ex_S2 rinv_S2 |
| 531 | #define rinv_ex_S3 rinv_S3 |
| 532 | #endif |
| 533 | |
| 534 | #ifdef CALC_COUL_RF |
| 535 | /* Electrostatic interactions */ |
| 536 | frcoul_S0 = gmx_simd_mul_r_mm_mul_ps(qq_S0, gmx_simd_fmadd_r(rsq_S0, mrc_3_S, rinv_ex_S0)_mm_add_ps(_mm_mul_ps(rsq_S0, mrc_3_S), rinv_ex_S0)); |
| 537 | frcoul_S1 = gmx_simd_mul_r_mm_mul_ps(qq_S1, gmx_simd_fmadd_r(rsq_S1, mrc_3_S, rinv_ex_S1)_mm_add_ps(_mm_mul_ps(rsq_S1, mrc_3_S), rinv_ex_S1)); |
| 538 | frcoul_S2 = gmx_simd_mul_r_mm_mul_ps(qq_S2, gmx_simd_fmadd_r(rsq_S2, mrc_3_S, rinv_ex_S2)_mm_add_ps(_mm_mul_ps(rsq_S2, mrc_3_S), rinv_ex_S2)); |
| 539 | frcoul_S3 = gmx_simd_mul_r_mm_mul_ps(qq_S3, gmx_simd_fmadd_r(rsq_S3, mrc_3_S, rinv_ex_S3)_mm_add_ps(_mm_mul_ps(rsq_S3, mrc_3_S), rinv_ex_S3)); |
| 540 | |
| 541 | #ifdef CALC_ENERGIES |
| 542 | vcoul_S0 = gmx_simd_mul_r_mm_mul_ps(qq_S0, gmx_simd_add_r_mm_add_ps(rinv_ex_S0, gmx_simd_add_r_mm_add_ps(gmx_simd_mul_r_mm_mul_ps(rsq_S0, hrc_3_S), moh_rc_S))); |
| 543 | vcoul_S1 = gmx_simd_mul_r_mm_mul_ps(qq_S1, gmx_simd_add_r_mm_add_ps(rinv_ex_S1, gmx_simd_add_r_mm_add_ps(gmx_simd_mul_r_mm_mul_ps(rsq_S1, hrc_3_S), moh_rc_S))); |
| 544 | vcoul_S2 = gmx_simd_mul_r_mm_mul_ps(qq_S2, gmx_simd_add_r_mm_add_ps(rinv_ex_S2, gmx_simd_add_r_mm_add_ps(gmx_simd_mul_r_mm_mul_ps(rsq_S2, hrc_3_S), moh_rc_S))); |
| 545 | vcoul_S3 = gmx_simd_mul_r_mm_mul_ps(qq_S3, gmx_simd_add_r_mm_add_ps(rinv_ex_S3, gmx_simd_add_r_mm_add_ps(gmx_simd_mul_r_mm_mul_ps(rsq_S3, hrc_3_S), moh_rc_S))); |
| 546 | #endif |
| 547 | #endif |
| 548 | |
| 549 | #ifdef CALC_COUL_EWALD |
| 550 | /* We need to mask (or limit) rsq for the cut-off, |
| 551 | * as large distances can cause an overflow in gmx_pmecorrF/V. |
| 552 | */ |
| 553 | #ifndef NBNXN_CUTOFF_USE_BLENDV |
| 554 | brsq_S0 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendzero_r_mm_and_ps(rsq_S0, wco_S0)); |
| 555 | brsq_S1 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendzero_r_mm_and_ps(rsq_S1, wco_S1)); |
| 556 | brsq_S2 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendzero_r_mm_and_ps(rsq_S2, wco_S2)); |
| 557 | brsq_S3 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendzero_r_mm_and_ps(rsq_S3, wco_S3)); |
| 558 | #else |
| 559 | /* Strangely, putting mul on a separate line is slower (icc 13) */ |
| 560 | brsq_S0 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendv_r_mm_blendv_ps(rsq_S0, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S0))); |
| 561 | brsq_S1 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendv_r_mm_blendv_ps(rsq_S1, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S1))); |
| 562 | brsq_S2 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendv_r_mm_blendv_ps(rsq_S2, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S2))); |
| 563 | brsq_S3 = gmx_simd_mul_r_mm_mul_ps(beta2_S, gmx_simd_blendv_r_mm_blendv_ps(rsq_S3, zero_S, gmx_simd_sub_r_mm_sub_ps(rc2_S, rsq_S3))); |
| 564 | #endif |
| 565 | ewcorr_S0 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrF_rgmx_simd_pmecorrF_f(brsq_S0), beta_S); |
| 566 | ewcorr_S1 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrF_rgmx_simd_pmecorrF_f(brsq_S1), beta_S); |
| 567 | ewcorr_S2 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrF_rgmx_simd_pmecorrF_f(brsq_S2), beta_S); |
| 568 | ewcorr_S3 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrF_rgmx_simd_pmecorrF_f(brsq_S3), beta_S); |
| 569 | frcoul_S0 = gmx_simd_mul_r_mm_mul_ps(qq_S0, gmx_simd_fmadd_r(ewcorr_S0, brsq_S0, rinv_ex_S0)_mm_add_ps(_mm_mul_ps(ewcorr_S0, brsq_S0), rinv_ex_S0)); |
| 570 | frcoul_S1 = gmx_simd_mul_r_mm_mul_ps(qq_S1, gmx_simd_fmadd_r(ewcorr_S1, brsq_S1, rinv_ex_S1)_mm_add_ps(_mm_mul_ps(ewcorr_S1, brsq_S1), rinv_ex_S1)); |
| 571 | frcoul_S2 = gmx_simd_mul_r_mm_mul_ps(qq_S2, gmx_simd_fmadd_r(ewcorr_S2, brsq_S2, rinv_ex_S2)_mm_add_ps(_mm_mul_ps(ewcorr_S2, brsq_S2), rinv_ex_S2)); |
| 572 | frcoul_S3 = gmx_simd_mul_r_mm_mul_ps(qq_S3, gmx_simd_fmadd_r(ewcorr_S3, brsq_S3, rinv_ex_S3)_mm_add_ps(_mm_mul_ps(ewcorr_S3, brsq_S3), rinv_ex_S3)); |
| 573 | |
| 574 | #ifdef CALC_ENERGIES |
| 575 | vc_sub_S0 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrV_rgmx_simd_pmecorrV_f(brsq_S0), beta_S); |
| 576 | vc_sub_S1 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrV_rgmx_simd_pmecorrV_f(brsq_S1), beta_S); |
| 577 | vc_sub_S2 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrV_rgmx_simd_pmecorrV_f(brsq_S2), beta_S); |
| 578 | vc_sub_S3 = gmx_simd_mul_r_mm_mul_ps(gmx_simd_pmecorrV_rgmx_simd_pmecorrV_f(brsq_S3), beta_S); |
| 579 | #endif |
| 580 | |
| 581 | #endif /* CALC_COUL_EWALD */ |
| 582 | |
| 583 | #ifdef CALC_COUL_TAB |
| 584 | /* Electrostatic interactions */ |
| 585 | r_S0 = gmx_simd_mul_r_mm_mul_ps(rsq_S0, rinv_S0); |
| 586 | r_S1 = gmx_simd_mul_r_mm_mul_ps(rsq_S1, rinv_S1); |
| 587 | r_S2 = gmx_simd_mul_r_mm_mul_ps(rsq_S2, rinv_S2); |
| 588 | r_S3 = gmx_simd_mul_r_mm_mul_ps(rsq_S3, rinv_S3); |
| 589 | /* Convert r to scaled table units */ |
| 590 | rs_S0 = gmx_simd_mul_r_mm_mul_ps(r_S0, invtsp_S); |
| 591 | rs_S1 = gmx_simd_mul_r_mm_mul_ps(r_S1, invtsp_S); |
| 592 | rs_S2 = gmx_simd_mul_r_mm_mul_ps(r_S2, invtsp_S); |
| 593 | rs_S3 = gmx_simd_mul_r_mm_mul_ps(r_S3, invtsp_S); |
| 594 | /* Truncate scaled r to an int */ |
| 595 | ti_S0 = gmx_simd_cvtt_r2i_mm_cvttps_epi32(rs_S0); |
| 596 | ti_S1 = gmx_simd_cvtt_r2i_mm_cvttps_epi32(rs_S1); |
| 597 | ti_S2 = gmx_simd_cvtt_r2i_mm_cvttps_epi32(rs_S2); |
| 598 | ti_S3 = gmx_simd_cvtt_r2i_mm_cvttps_epi32(rs_S3); |
| 599 | #ifdef GMX_SIMD_HAVE_TRUNC |
| 600 | /* SSE4.1 trunc is faster than gmx_cvtepi32_ps int->float cast */ |
| 601 | rf_S0 = gmx_simd_trunc_r(rs_S0)__extension__ ({ __m128 __X = (rs_S0); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x03))); }); |
| 602 | rf_S1 = gmx_simd_trunc_r(rs_S1)__extension__ ({ __m128 __X = (rs_S1); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x03))); }); |
| 603 | rf_S2 = gmx_simd_trunc_r(rs_S2)__extension__ ({ __m128 __X = (rs_S2); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x03))); }); |
| 604 | rf_S3 = gmx_simd_trunc_r(rs_S3)__extension__ ({ __m128 __X = (rs_S3); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x03))); }); |
| 605 | #else |
| 606 | rf_S0 = gmx_simd_cvt_i2r_mm_cvtepi32_ps(ti_S0); |
| 607 | rf_S1 = gmx_simd_cvt_i2r_mm_cvtepi32_ps(ti_S1); |
| 608 | rf_S2 = gmx_simd_cvt_i2r_mm_cvtepi32_ps(ti_S2); |
| 609 | rf_S3 = gmx_simd_cvt_i2r_mm_cvtepi32_ps(ti_S3); |
| 610 | #endif |
| 611 | frac_S0 = gmx_simd_sub_r_mm_sub_ps(rs_S0, rf_S0); |
| 612 | frac_S1 = gmx_simd_sub_r_mm_sub_ps(rs_S1, rf_S1); |
| 613 | frac_S2 = gmx_simd_sub_r_mm_sub_ps(rs_S2, rf_S2); |
| 614 | frac_S3 = gmx_simd_sub_r_mm_sub_ps(rs_S3, rf_S3); |
| 615 | |
| 616 | /* Load and interpolate table forces and possibly energies. |
| 617 | * Force and energy can be combined in one table, stride 4: FDV0 |
| 618 | * or in two separate tables with stride 1: F and V |
| 619 | * Currently single precision uses FDV0, double F and V. |
| 620 | */ |
| 621 | #ifndef CALC_ENERGIES |
| 622 | load_table_f(tab_coul_F, ti_S0, ti0, &ctab0_S0, &ctab1_S0); |
| 623 | load_table_f(tab_coul_F, ti_S1, ti1, &ctab0_S1, &ctab1_S1); |
| 624 | load_table_f(tab_coul_F, ti_S2, ti2, &ctab0_S2, &ctab1_S2); |
| 625 | load_table_f(tab_coul_F, ti_S3, ti3, &ctab0_S3, &ctab1_S3); |
| 626 | #else |
| 627 | #ifdef TAB_FDV0 |
| 628 | load_table_f_v(tab_coul_F, ti_S0, ti0, &ctab0_S0, &ctab1_S0, &ctabv_S0); |
| 629 | load_table_f_v(tab_coul_F, ti_S1, ti1, &ctab0_S1, &ctab1_S1, &ctabv_S1); |
| 630 | load_table_f_v(tab_coul_F, ti_S2, ti2, &ctab0_S2, &ctab1_S2, &ctabv_S2); |
| 631 | load_table_f_v(tab_coul_F, ti_S3, ti3, &ctab0_S3, &ctab1_S3, &ctabv_S3); |
| 632 | #else |
| 633 | load_table_f_v(tab_coul_F, tab_coul_V, ti_S0, ti0, &ctab0_S0, &ctab1_S0, &ctabv_S0); |
| 634 | load_table_f_v(tab_coul_F, tab_coul_V, ti_S1, ti1, &ctab0_S1, &ctab1_S1, &ctabv_S1); |
| 635 | load_table_f_v(tab_coul_F, tab_coul_V, ti_S2, ti2, &ctab0_S2, &ctab1_S2, &ctabv_S2); |
| 636 | load_table_f_v(tab_coul_F, tab_coul_V, ti_S3, ti3, &ctab0_S3, &ctab1_S3, &ctabv_S3); |
| 637 | #endif |
| 638 | #endif |
| 639 | fsub_S0 = gmx_simd_add_r_mm_add_ps(ctab0_S0, gmx_simd_mul_r_mm_mul_ps(frac_S0, ctab1_S0)); |
| 640 | fsub_S1 = gmx_simd_add_r_mm_add_ps(ctab0_S1, gmx_simd_mul_r_mm_mul_ps(frac_S1, ctab1_S1)); |
| 641 | fsub_S2 = gmx_simd_add_r_mm_add_ps(ctab0_S2, gmx_simd_mul_r_mm_mul_ps(frac_S2, ctab1_S2)); |
| 642 | fsub_S3 = gmx_simd_add_r_mm_add_ps(ctab0_S3, gmx_simd_mul_r_mm_mul_ps(frac_S3, ctab1_S3)); |
| 643 | frcoul_S0 = gmx_simd_mul_r_mm_mul_ps(qq_S0, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S0, gmx_simd_mul_r_mm_mul_ps(fsub_S0, r_S0))); |
| 644 | frcoul_S1 = gmx_simd_mul_r_mm_mul_ps(qq_S1, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S1, gmx_simd_mul_r_mm_mul_ps(fsub_S1, r_S1))); |
| 645 | frcoul_S2 = gmx_simd_mul_r_mm_mul_ps(qq_S2, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S2, gmx_simd_mul_r_mm_mul_ps(fsub_S2, r_S2))); |
| 646 | frcoul_S3 = gmx_simd_mul_r_mm_mul_ps(qq_S3, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S3, gmx_simd_mul_r_mm_mul_ps(fsub_S3, r_S3))); |
| 647 | |
| 648 | #ifdef CALC_ENERGIES |
| 649 | vc_sub_S0 = gmx_simd_add_r_mm_add_ps(ctabv_S0, gmx_simd_mul_r_mm_mul_ps(gmx_simd_mul_r_mm_mul_ps(mhalfsp_S, frac_S0), gmx_simd_add_r_mm_add_ps(ctab0_S0, fsub_S0))); |
| 650 | vc_sub_S1 = gmx_simd_add_r_mm_add_ps(ctabv_S1, gmx_simd_mul_r_mm_mul_ps(gmx_simd_mul_r_mm_mul_ps(mhalfsp_S, frac_S1), gmx_simd_add_r_mm_add_ps(ctab0_S1, fsub_S1))); |
| 651 | vc_sub_S2 = gmx_simd_add_r_mm_add_ps(ctabv_S2, gmx_simd_mul_r_mm_mul_ps(gmx_simd_mul_r_mm_mul_ps(mhalfsp_S, frac_S2), gmx_simd_add_r_mm_add_ps(ctab0_S2, fsub_S2))); |
| 652 | vc_sub_S3 = gmx_simd_add_r_mm_add_ps(ctabv_S3, gmx_simd_mul_r_mm_mul_ps(gmx_simd_mul_r_mm_mul_ps(mhalfsp_S, frac_S3), gmx_simd_add_r_mm_add_ps(ctab0_S3, fsub_S3))); |
| 653 | #endif |
| 654 | #endif /* CALC_COUL_TAB */ |
| 655 | |
| 656 | #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB) |
| 657 | #ifndef NO_SHIFT_EWALD |
| 658 | /* Add Ewald potential shift to vc_sub for convenience */ |
| 659 | #ifdef CHECK_EXCLS |
| 660 | vc_sub_S0 = gmx_simd_add_r_mm_add_ps(vc_sub_S0, gmx_simd_blendzero_r_mm_and_ps(sh_ewald_S, interact_S0)); |
| 661 | vc_sub_S1 = gmx_simd_add_r_mm_add_ps(vc_sub_S1, gmx_simd_blendzero_r_mm_and_ps(sh_ewald_S, interact_S1)); |
| 662 | vc_sub_S2 = gmx_simd_add_r_mm_add_ps(vc_sub_S2, gmx_simd_blendzero_r_mm_and_ps(sh_ewald_S, interact_S2)); |
| 663 | vc_sub_S3 = gmx_simd_add_r_mm_add_ps(vc_sub_S3, gmx_simd_blendzero_r_mm_and_ps(sh_ewald_S, interact_S3)); |
| 664 | #else |
| 665 | vc_sub_S0 = gmx_simd_add_r_mm_add_ps(vc_sub_S0, sh_ewald_S); |
| 666 | vc_sub_S1 = gmx_simd_add_r_mm_add_ps(vc_sub_S1, sh_ewald_S); |
| 667 | vc_sub_S2 = gmx_simd_add_r_mm_add_ps(vc_sub_S2, sh_ewald_S); |
| 668 | vc_sub_S3 = gmx_simd_add_r_mm_add_ps(vc_sub_S3, sh_ewald_S); |
| 669 | #endif |
| 670 | #endif |
| 671 | |
| 672 | vcoul_S0 = gmx_simd_mul_r_mm_mul_ps(qq_S0, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S0, vc_sub_S0)); |
| 673 | vcoul_S1 = gmx_simd_mul_r_mm_mul_ps(qq_S1, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S1, vc_sub_S1)); |
| 674 | vcoul_S2 = gmx_simd_mul_r_mm_mul_ps(qq_S2, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S2, vc_sub_S2)); |
| 675 | vcoul_S3 = gmx_simd_mul_r_mm_mul_ps(qq_S3, gmx_simd_sub_r_mm_sub_ps(rinv_ex_S3, vc_sub_S3)); |
| 676 | |
| 677 | #endif |
| 678 | |
| 679 | #ifdef CALC_ENERGIES |
| 680 | /* Mask energy for cut-off and diagonal */ |
| 681 | vcoul_S0 = gmx_simd_blendzero_r_mm_and_ps(vcoul_S0, wco_S0); |
| 682 | vcoul_S1 = gmx_simd_blendzero_r_mm_and_ps(vcoul_S1, wco_S1); |
| 683 | vcoul_S2 = gmx_simd_blendzero_r_mm_and_ps(vcoul_S2, wco_S2); |
| 684 | vcoul_S3 = gmx_simd_blendzero_r_mm_and_ps(vcoul_S3, wco_S3); |
| 685 | #endif |
| 686 | |
| 687 | #endif /* CALC_COULOMB */ |
| 688 | |
| 689 | #ifdef CALC_LJ |
| 690 | /* Lennard-Jones interaction */ |
| 691 | |
| 692 | #ifdef VDW_CUTOFF_CHECK |
| 693 | wco_vdw_S0 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S0, rcvdw2_S); |
| 694 | wco_vdw_S1 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S1, rcvdw2_S); |
| 695 | #ifndef HALF_LJ |
| 696 | wco_vdw_S2 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S2, rcvdw2_S); |
| 697 | wco_vdw_S3 = gmx_simd_cmplt_r_mm_cmplt_ps(rsq_S3, rcvdw2_S); |
| 698 | #endif |
| 699 | #else |
| 700 | /* Same cut-off for Coulomb and VdW, reuse the registers */ |
| 701 | #define wco_vdw_S0 wco_S0 |
| 702 | #define wco_vdw_S1 wco_S1 |
| 703 | #define wco_vdw_S2 wco_S2 |
| 704 | #define wco_vdw_S3 wco_S3 |
| 705 | #endif |
| 706 | |
| 707 | #ifndef LJ_COMB_LB |
| 708 | rinvsix_S0 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, rinvsq_S0)); |
| 709 | rinvsix_S1 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, rinvsq_S1)); |
| 710 | #ifdef EXCL_FORCES |
| 711 | rinvsix_S0 = gmx_simd_blendzero_r_mm_and_ps(rinvsix_S0, interact_S0); |
| 712 | rinvsix_S1 = gmx_simd_blendzero_r_mm_and_ps(rinvsix_S1, interact_S1); |
| 713 | #endif |
| 714 | #ifndef HALF_LJ |
| 715 | rinvsix_S2 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, rinvsq_S2)); |
| 716 | rinvsix_S3 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, rinvsq_S3)); |
| 717 | #ifdef EXCL_FORCES |
| 718 | rinvsix_S2 = gmx_simd_blendzero_r_mm_and_ps(rinvsix_S2, interact_S2); |
| 719 | rinvsix_S3 = gmx_simd_blendzero_r_mm_and_ps(rinvsix_S3, interact_S3); |
| 720 | #endif |
| 721 | #endif |
| 722 | |
| 723 | #if defined LJ_CUT || defined LJ_POT_SWITCH |
| 724 | /* We have plain LJ or LJ-PME with simple C6/6 C12/12 coefficients */ |
| 725 | FrLJ6_S0 = gmx_simd_mul_r_mm_mul_ps(c6_S0, rinvsix_S0); |
| 726 | FrLJ6_S1 = gmx_simd_mul_r_mm_mul_ps(c6_S1, rinvsix_S1); |
| 727 | #ifndef HALF_LJ |
| 728 | FrLJ6_S2 = gmx_simd_mul_r_mm_mul_ps(c6_S2, rinvsix_S2); |
| 729 | FrLJ6_S3 = gmx_simd_mul_r_mm_mul_ps(c6_S3, rinvsix_S3); |
| 730 | #endif |
| 731 | FrLJ12_S0 = gmx_simd_mul_r_mm_mul_ps(c12_S0, gmx_simd_mul_r_mm_mul_ps(rinvsix_S0, rinvsix_S0)); |
| 732 | FrLJ12_S1 = gmx_simd_mul_r_mm_mul_ps(c12_S1, gmx_simd_mul_r_mm_mul_ps(rinvsix_S1, rinvsix_S1)); |
| 733 | #ifndef HALF_LJ |
| 734 | FrLJ12_S2 = gmx_simd_mul_r_mm_mul_ps(c12_S2, gmx_simd_mul_r_mm_mul_ps(rinvsix_S2, rinvsix_S2)); |
| 735 | FrLJ12_S3 = gmx_simd_mul_r_mm_mul_ps(c12_S3, gmx_simd_mul_r_mm_mul_ps(rinvsix_S3, rinvsix_S3)); |
| 736 | #endif |
| 737 | #endif |
| 738 | |
| 739 | #if defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH |
| 740 | /* We switch the LJ force */ |
| 741 | r_S0 = gmx_simd_mul_r_mm_mul_ps(rsq_S0, rinv_S0); |
| 742 | rsw_S0 = gmx_simd_max_r_mm_max_ps(gmx_simd_sub_r_mm_sub_ps(r_S0, rswitch_S), zero_S); |
| 743 | rsw2_S0 = gmx_simd_mul_r_mm_mul_ps(rsw_S0, rsw_S0); |
| 744 | rsw2_r_S0 = gmx_simd_mul_r_mm_mul_ps(rsw2_S0, r_S0); |
| 745 | r_S1 = gmx_simd_mul_r_mm_mul_ps(rsq_S1, rinv_S1); |
| 746 | rsw_S1 = gmx_simd_max_r_mm_max_ps(gmx_simd_sub_r_mm_sub_ps(r_S1, rswitch_S), zero_S); |
| 747 | rsw2_S1 = gmx_simd_mul_r_mm_mul_ps(rsw_S1, rsw_S1); |
| 748 | rsw2_r_S1 = gmx_simd_mul_r_mm_mul_ps(rsw2_S1, r_S1); |
| 749 | #ifndef HALF_LJ |
| 750 | r_S2 = gmx_simd_mul_r_mm_mul_ps(rsq_S2, rinv_S2); |
| 751 | rsw_S2 = gmx_simd_max_r_mm_max_ps(gmx_simd_sub_r_mm_sub_ps(r_S2, rswitch_S), zero_S); |
| 752 | rsw2_S2 = gmx_simd_mul_r_mm_mul_ps(rsw_S2, rsw_S2); |
| 753 | rsw2_r_S2 = gmx_simd_mul_r_mm_mul_ps(rsw2_S2, r_S2); |
Value stored to 'rsw2_r_S2' is never read | |
| 754 | r_S3 = gmx_simd_mul_r_mm_mul_ps(rsq_S3, rinv_S3); |
| 755 | rsw_S3 = gmx_simd_max_r_mm_max_ps(gmx_simd_sub_r_mm_sub_ps(r_S3, rswitch_S), zero_S); |
| 756 | rsw2_S3 = gmx_simd_mul_r_mm_mul_ps(rsw_S3, rsw_S3); |
| 757 | rsw2_r_S3 = gmx_simd_mul_r_mm_mul_ps(rsw2_S3, r_S3); |
| 758 | #endif |
| 759 | #endif |
| 760 | |
| 761 | #ifdef LJ_FORCE_SWITCH |
| 762 | |
| 763 | #define gmx_add_fr_switch(fr, rsw, rsw2_r, c2, c3) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c3, rsw, c2), rsw2_r, fr)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(c3, rsw), c2), rsw2_r ), fr) |
| 764 | |
| 765 | FrLJ6_S0 = gmx_simd_mul_r_mm_mul_ps(c6_S0, gmx_add_fr_switch(rinvsix_S0, rsw_S0, rsw2_r_S0, p6_fc2_S, p6_fc3_S)); |
| 766 | FrLJ6_S1 = gmx_simd_mul_r_mm_mul_ps(c6_S1, gmx_add_fr_switch(rinvsix_S1, rsw_S1, rsw2_r_S1, p6_fc2_S, p6_fc3_S)); |
| 767 | #ifndef HALF_LJ |
| 768 | FrLJ6_S2 = gmx_simd_mul_r_mm_mul_ps(c6_S2, gmx_add_fr_switch(rinvsix_S2, rsw_S2, rsw2_r_S2, p6_fc2_S, p6_fc3_S)); |
| 769 | FrLJ6_S3 = gmx_simd_mul_r_mm_mul_ps(c6_S3, gmx_add_fr_switch(rinvsix_S3, rsw_S3, rsw2_r_S3, p6_fc2_S, p6_fc3_S)); |
| 770 | #endif |
| 771 | FrLJ12_S0 = gmx_simd_mul_r_mm_mul_ps(c12_S0, gmx_add_fr_switch(gmx_simd_mul_r_mm_mul_ps(rinvsix_S0, rinvsix_S0), rsw_S0, rsw2_r_S0, p12_fc2_S, p12_fc3_S)); |
| 772 | FrLJ12_S1 = gmx_simd_mul_r_mm_mul_ps(c12_S1, gmx_add_fr_switch(gmx_simd_mul_r_mm_mul_ps(rinvsix_S1, rinvsix_S1), rsw_S1, rsw2_r_S1, p12_fc2_S, p12_fc3_S)); |
| 773 | #ifndef HALF_LJ |
| 774 | FrLJ12_S2 = gmx_simd_mul_r_mm_mul_ps(c12_S2, gmx_add_fr_switch(gmx_simd_mul_r_mm_mul_ps(rinvsix_S2, rinvsix_S2), rsw_S2, rsw2_r_S2, p12_fc2_S, p12_fc3_S)); |
| 775 | FrLJ12_S3 = gmx_simd_mul_r_mm_mul_ps(c12_S3, gmx_add_fr_switch(gmx_simd_mul_r_mm_mul_ps(rinvsix_S3, rinvsix_S3), rsw_S3, rsw2_r_S3, p12_fc2_S, p12_fc3_S)); |
| 776 | #endif |
| 777 | #undef gmx_add_fr_switch |
| 778 | #endif /* LJ_FORCE_SWITCH */ |
| 779 | |
| 780 | #endif /* not LJ_COMB_LB */ |
| 781 | |
| 782 | #ifdef LJ_COMB_LB |
| 783 | sir_S0 = gmx_simd_mul_r_mm_mul_ps(sig_S0, rinv_S0); |
| 784 | sir_S1 = gmx_simd_mul_r_mm_mul_ps(sig_S1, rinv_S1); |
| 785 | #ifndef HALF_LJ |
| 786 | sir_S2 = gmx_simd_mul_r_mm_mul_ps(sig_S2, rinv_S2); |
| 787 | sir_S3 = gmx_simd_mul_r_mm_mul_ps(sig_S3, rinv_S3); |
| 788 | #endif |
| 789 | sir2_S0 = gmx_simd_mul_r_mm_mul_ps(sir_S0, sir_S0); |
| 790 | sir2_S1 = gmx_simd_mul_r_mm_mul_ps(sir_S1, sir_S1); |
| 791 | #ifndef HALF_LJ |
| 792 | sir2_S2 = gmx_simd_mul_r_mm_mul_ps(sir_S2, sir_S2); |
| 793 | sir2_S3 = gmx_simd_mul_r_mm_mul_ps(sir_S3, sir_S3); |
| 794 | #endif |
| 795 | sir6_S0 = gmx_simd_mul_r_mm_mul_ps(sir2_S0, gmx_simd_mul_r_mm_mul_ps(sir2_S0, sir2_S0)); |
| 796 | sir6_S1 = gmx_simd_mul_r_mm_mul_ps(sir2_S1, gmx_simd_mul_r_mm_mul_ps(sir2_S1, sir2_S1)); |
| 797 | #ifdef EXCL_FORCES |
| 798 | sir6_S0 = gmx_simd_blendzero_r_mm_and_ps(sir6_S0, interact_S0); |
| 799 | sir6_S1 = gmx_simd_blendzero_r_mm_and_ps(sir6_S1, interact_S1); |
| 800 | #endif |
| 801 | #ifndef HALF_LJ |
| 802 | sir6_S2 = gmx_simd_mul_r_mm_mul_ps(sir2_S2, gmx_simd_mul_r_mm_mul_ps(sir2_S2, sir2_S2)); |
| 803 | sir6_S3 = gmx_simd_mul_r_mm_mul_ps(sir2_S3, gmx_simd_mul_r_mm_mul_ps(sir2_S3, sir2_S3)); |
| 804 | #ifdef EXCL_FORCES |
| 805 | sir6_S2 = gmx_simd_blendzero_r_mm_and_ps(sir6_S2, interact_S2); |
| 806 | sir6_S3 = gmx_simd_blendzero_r_mm_and_ps(sir6_S3, interact_S3); |
| 807 | #endif |
| 808 | #endif |
| 809 | #ifdef VDW_CUTOFF_CHECK |
| 810 | sir6_S0 = gmx_simd_blendzero_r_mm_and_ps(sir6_S0, wco_vdw_S0); |
| 811 | sir6_S1 = gmx_simd_blendzero_r_mm_and_ps(sir6_S1, wco_vdw_S1); |
| 812 | #ifndef HALF_LJ |
| 813 | sir6_S2 = gmx_simd_blendzero_r_mm_and_ps(sir6_S2, wco_vdw_S2); |
| 814 | sir6_S3 = gmx_simd_blendzero_r_mm_and_ps(sir6_S3, wco_vdw_S3); |
| 815 | #endif |
| 816 | #endif |
| 817 | FrLJ6_S0 = gmx_simd_mul_r_mm_mul_ps(eps_S0, sir6_S0); |
| 818 | FrLJ6_S1 = gmx_simd_mul_r_mm_mul_ps(eps_S1, sir6_S1); |
| 819 | #ifndef HALF_LJ |
| 820 | FrLJ6_S2 = gmx_simd_mul_r_mm_mul_ps(eps_S2, sir6_S2); |
| 821 | FrLJ6_S3 = gmx_simd_mul_r_mm_mul_ps(eps_S3, sir6_S3); |
| 822 | #endif |
| 823 | FrLJ12_S0 = gmx_simd_mul_r_mm_mul_ps(FrLJ6_S0, sir6_S0); |
| 824 | FrLJ12_S1 = gmx_simd_mul_r_mm_mul_ps(FrLJ6_S1, sir6_S1); |
| 825 | #ifndef HALF_LJ |
| 826 | FrLJ12_S2 = gmx_simd_mul_r_mm_mul_ps(FrLJ6_S2, sir6_S2); |
| 827 | FrLJ12_S3 = gmx_simd_mul_r_mm_mul_ps(FrLJ6_S3, sir6_S3); |
| 828 | #endif |
| 829 | #if defined CALC_ENERGIES |
| 830 | /* We need C6 and C12 to calculate the LJ potential shift */ |
| 831 | sig2_S0 = gmx_simd_mul_r_mm_mul_ps(sig_S0, sig_S0); |
| 832 | sig2_S1 = gmx_simd_mul_r_mm_mul_ps(sig_S1, sig_S1); |
| 833 | #ifndef HALF_LJ |
| 834 | sig2_S2 = gmx_simd_mul_r_mm_mul_ps(sig_S2, sig_S2); |
| 835 | sig2_S3 = gmx_simd_mul_r_mm_mul_ps(sig_S3, sig_S3); |
| 836 | #endif |
| 837 | sig6_S0 = gmx_simd_mul_r_mm_mul_ps(sig2_S0, gmx_simd_mul_r_mm_mul_ps(sig2_S0, sig2_S0)); |
| 838 | sig6_S1 = gmx_simd_mul_r_mm_mul_ps(sig2_S1, gmx_simd_mul_r_mm_mul_ps(sig2_S1, sig2_S1)); |
| 839 | #ifndef HALF_LJ |
| 840 | sig6_S2 = gmx_simd_mul_r_mm_mul_ps(sig2_S2, gmx_simd_mul_r_mm_mul_ps(sig2_S2, sig2_S2)); |
| 841 | sig6_S3 = gmx_simd_mul_r_mm_mul_ps(sig2_S3, gmx_simd_mul_r_mm_mul_ps(sig2_S3, sig2_S3)); |
| 842 | #endif |
| 843 | c6_S0 = gmx_simd_mul_r_mm_mul_ps(eps_S0, sig6_S0); |
| 844 | c6_S1 = gmx_simd_mul_r_mm_mul_ps(eps_S1, sig6_S1); |
| 845 | #ifndef HALF_LJ |
| 846 | c6_S2 = gmx_simd_mul_r_mm_mul_ps(eps_S2, sig6_S2); |
| 847 | c6_S3 = gmx_simd_mul_r_mm_mul_ps(eps_S3, sig6_S3); |
| 848 | #endif |
| 849 | c12_S0 = gmx_simd_mul_r_mm_mul_ps(c6_S0, sig6_S0); |
| 850 | c12_S1 = gmx_simd_mul_r_mm_mul_ps(c6_S1, sig6_S1); |
| 851 | #ifndef HALF_LJ |
| 852 | c12_S2 = gmx_simd_mul_r_mm_mul_ps(c6_S2, sig6_S2); |
| 853 | c12_S3 = gmx_simd_mul_r_mm_mul_ps(c6_S3, sig6_S3); |
| 854 | #endif |
| 855 | #endif |
| 856 | #endif /* LJ_COMB_LB */ |
| 857 | |
| 858 | /* Determine the total scalar LJ force*r */ |
| 859 | frLJ_S0 = gmx_simd_sub_r_mm_sub_ps(FrLJ12_S0, FrLJ6_S0); |
| 860 | frLJ_S1 = gmx_simd_sub_r_mm_sub_ps(FrLJ12_S1, FrLJ6_S1); |
| 861 | #ifndef HALF_LJ |
| 862 | frLJ_S2 = gmx_simd_sub_r_mm_sub_ps(FrLJ12_S2, FrLJ6_S2); |
| 863 | frLJ_S3 = gmx_simd_sub_r_mm_sub_ps(FrLJ12_S3, FrLJ6_S3); |
| 864 | #endif |
| 865 | |
| 866 | #if (defined LJ_CUT || defined LJ_FORCE_SWITCH) && defined CALC_ENERGIES |
| 867 | |
| 868 | #ifdef LJ_CUT |
| 869 | /* Calculate the LJ energies, with constant potential shift */ |
| 870 | VLJ6_S0 = gmx_simd_mul_r_mm_mul_ps(sixth_S, gmx_simd_fmadd_r(c6_S0, p6_cpot_S, FrLJ6_S0)_mm_add_ps(_mm_mul_ps(c6_S0, p6_cpot_S), FrLJ6_S0)); |
| 871 | VLJ6_S1 = gmx_simd_mul_r_mm_mul_ps(sixth_S, gmx_simd_fmadd_r(c6_S1, p6_cpot_S, FrLJ6_S1)_mm_add_ps(_mm_mul_ps(c6_S1, p6_cpot_S), FrLJ6_S1)); |
| 872 | #ifndef HALF_LJ |
| 873 | VLJ6_S2 = gmx_simd_mul_r_mm_mul_ps(sixth_S, gmx_simd_fmadd_r(c6_S2, p6_cpot_S, FrLJ6_S2)_mm_add_ps(_mm_mul_ps(c6_S2, p6_cpot_S), FrLJ6_S2)); |
| 874 | VLJ6_S3 = gmx_simd_mul_r_mm_mul_ps(sixth_S, gmx_simd_fmadd_r(c6_S3, p6_cpot_S, FrLJ6_S3)_mm_add_ps(_mm_mul_ps(c6_S3, p6_cpot_S), FrLJ6_S3)); |
| 875 | #endif |
| 876 | VLJ12_S0 = gmx_simd_mul_r_mm_mul_ps(twelveth_S, gmx_simd_fmadd_r(c12_S0, p12_cpot_S, FrLJ12_S0)_mm_add_ps(_mm_mul_ps(c12_S0, p12_cpot_S), FrLJ12_S0)); |
| 877 | VLJ12_S1 = gmx_simd_mul_r_mm_mul_ps(twelveth_S, gmx_simd_fmadd_r(c12_S1, p12_cpot_S, FrLJ12_S1)_mm_add_ps(_mm_mul_ps(c12_S1, p12_cpot_S), FrLJ12_S1)); |
| 878 | #ifndef HALF_LJ |
| 879 | VLJ12_S2 = gmx_simd_mul_r_mm_mul_ps(twelveth_S, gmx_simd_fmadd_r(c12_S2, p12_cpot_S, FrLJ12_S2)_mm_add_ps(_mm_mul_ps(c12_S2, p12_cpot_S), FrLJ12_S2)); |
| 880 | VLJ12_S3 = gmx_simd_mul_r_mm_mul_ps(twelveth_S, gmx_simd_fmadd_r(c12_S3, p12_cpot_S, FrLJ12_S3)_mm_add_ps(_mm_mul_ps(c12_S3, p12_cpot_S), FrLJ12_S3)); |
| 881 | #endif |
| 882 | #endif /* LJ_CUT */ |
| 883 | |
| 884 | #ifdef LJ_FORCE_SWITCH |
| 885 | #define v_fswitch_r(rsw, rsw2, c0, c3, c4) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c4, rsw, c3), gmx_simd_mul_r(rsw2, rsw), c0)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(c4, rsw), c3), _mm_mul_ps (rsw2, rsw)), c0) |
| 886 | |
| 887 | VLJ6_S0 = gmx_simd_mul_r_mm_mul_ps(c6_S0, gmx_simd_fmadd_r(sixth_S, rinvsix_S0, v_fswitch_r(rsw_S0, rsw2_S0, p6_6cpot_S, p6_vc3_S, p6_vc4_S))_mm_add_ps(_mm_mul_ps(sixth_S, rinvsix_S0), v_fswitch_r(rsw_S0 , rsw2_S0, p6_6cpot_S, p6_vc3_S, p6_vc4_S))); |
| 888 | VLJ6_S1 = gmx_simd_mul_r_mm_mul_ps(c6_S1, gmx_simd_fmadd_r(sixth_S, rinvsix_S1, v_fswitch_r(rsw_S1, rsw2_S1, p6_6cpot_S, p6_vc3_S, p6_vc4_S))_mm_add_ps(_mm_mul_ps(sixth_S, rinvsix_S1), v_fswitch_r(rsw_S1 , rsw2_S1, p6_6cpot_S, p6_vc3_S, p6_vc4_S))); |
| 889 | #ifndef HALF_LJ |
| 890 | VLJ6_S2 = gmx_simd_mul_r_mm_mul_ps(c6_S2, gmx_simd_fmadd_r(sixth_S, rinvsix_S2, v_fswitch_r(rsw_S2, rsw2_S2, p6_6cpot_S, p6_vc3_S, p6_vc4_S))_mm_add_ps(_mm_mul_ps(sixth_S, rinvsix_S2), v_fswitch_r(rsw_S2 , rsw2_S2, p6_6cpot_S, p6_vc3_S, p6_vc4_S))); |
| 891 | VLJ6_S3 = gmx_simd_mul_r_mm_mul_ps(c6_S3, gmx_simd_fmadd_r(sixth_S, rinvsix_S3, v_fswitch_r(rsw_S3, rsw2_S3, p6_6cpot_S, p6_vc3_S, p6_vc4_S))_mm_add_ps(_mm_mul_ps(sixth_S, rinvsix_S3), v_fswitch_r(rsw_S3 , rsw2_S3, p6_6cpot_S, p6_vc3_S, p6_vc4_S))); |
| 892 | #endif |
| 893 | VLJ12_S0 = gmx_simd_mul_r_mm_mul_ps(c12_S0, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S0, rinvsix_S0), v_fswitch_r(rsw_S0, rsw2_S0, p12_12cpot_S, p12_vc3_S, p12_vc4_S))_mm_add_ps(_mm_mul_ps(twelveth_S, _mm_mul_ps(rinvsix_S0, rinvsix_S0 )), v_fswitch_r(rsw_S0, rsw2_S0, p12_12cpot_S, p12_vc3_S, p12_vc4_S ))); |
| 894 | VLJ12_S1 = gmx_simd_mul_r_mm_mul_ps(c12_S1, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S1, rinvsix_S1), v_fswitch_r(rsw_S1, rsw2_S1, p12_12cpot_S, p12_vc3_S, p12_vc4_S))_mm_add_ps(_mm_mul_ps(twelveth_S, _mm_mul_ps(rinvsix_S1, rinvsix_S1 )), v_fswitch_r(rsw_S1, rsw2_S1, p12_12cpot_S, p12_vc3_S, p12_vc4_S ))); |
| 895 | #ifndef HALF_LJ |
| 896 | VLJ12_S2 = gmx_simd_mul_r_mm_mul_ps(c12_S2, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S2, rinvsix_S2), v_fswitch_r(rsw_S2, rsw2_S2, p12_12cpot_S, p12_vc3_S, p12_vc4_S))_mm_add_ps(_mm_mul_ps(twelveth_S, _mm_mul_ps(rinvsix_S2, rinvsix_S2 )), v_fswitch_r(rsw_S2, rsw2_S2, p12_12cpot_S, p12_vc3_S, p12_vc4_S ))); |
| 897 | VLJ12_S3 = gmx_simd_mul_r_mm_mul_ps(c12_S3, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S3, rinvsix_S3), v_fswitch_r(rsw_S3, rsw2_S3, p12_12cpot_S, p12_vc3_S, p12_vc4_S))_mm_add_ps(_mm_mul_ps(twelveth_S, _mm_mul_ps(rinvsix_S3, rinvsix_S3 )), v_fswitch_r(rsw_S3, rsw2_S3, p12_12cpot_S, p12_vc3_S, p12_vc4_S ))); |
| 898 | #endif |
| 899 | #undef v_fswitch_r |
| 900 | #endif /* LJ_FORCE_SWITCH */ |
| 901 | |
| 902 | /* Add up the repulsion and dispersion */ |
| 903 | VLJ_S0 = gmx_simd_sub_r_mm_sub_ps(VLJ12_S0, VLJ6_S0); |
| 904 | VLJ_S1 = gmx_simd_sub_r_mm_sub_ps(VLJ12_S1, VLJ6_S1); |
| 905 | #ifndef HALF_LJ |
| 906 | VLJ_S2 = gmx_simd_sub_r_mm_sub_ps(VLJ12_S2, VLJ6_S2); |
| 907 | VLJ_S3 = gmx_simd_sub_r_mm_sub_ps(VLJ12_S3, VLJ6_S3); |
| 908 | #endif |
| 909 | |
| 910 | #endif /* (LJ_CUT || LJ_FORCE_SWITCH) && CALC_ENERGIES */ |
| 911 | |
| 912 | #ifdef LJ_POT_SWITCH |
| 913 | /* We always need the potential, since it is needed for the force */ |
| 914 | VLJ_S0 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S0, gmx_simd_mul_r(twelveth_S, FrLJ12_S0))_mm_sub_ps(_mm_mul_ps(twelveth_S, FrLJ12_S0), _mm_mul_ps(sixth_S , FrLJ6_S0)); |
| 915 | VLJ_S1 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S1, gmx_simd_mul_r(twelveth_S, FrLJ12_S1))_mm_sub_ps(_mm_mul_ps(twelveth_S, FrLJ12_S1), _mm_mul_ps(sixth_S , FrLJ6_S1)); |
| 916 | #ifndef HALF_LJ |
| 917 | VLJ_S2 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S2, gmx_simd_mul_r(twelveth_S, FrLJ12_S2))_mm_sub_ps(_mm_mul_ps(twelveth_S, FrLJ12_S2), _mm_mul_ps(sixth_S , FrLJ6_S2)); |
| 918 | VLJ_S3 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S3, gmx_simd_mul_r(twelveth_S, FrLJ12_S3))_mm_sub_ps(_mm_mul_ps(twelveth_S, FrLJ12_S3), _mm_mul_ps(sixth_S , FrLJ6_S3)); |
| 919 | #endif |
| 920 | |
| 921 | { |
| 922 | gmx_simd_real_t__m128 sw_S0, dsw_S0; |
| 923 | gmx_simd_real_t__m128 sw_S1, dsw_S1; |
| 924 | #ifndef HALF_LJ |
| 925 | gmx_simd_real_t__m128 sw_S2, dsw_S2; |
| 926 | gmx_simd_real_t__m128 sw_S3, dsw_S3; |
| 927 | #endif |
| 928 | |
| 929 | #define switch_r(rsw, rsw2, c3, c4, c5) gmx_simd_fmadd_r(gmx_simd_fmadd_r(gmx_simd_fmadd_r(c5, rsw, c4), rsw, c3), gmx_simd_mul_r(rsw2, rsw), one_S)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps (c5, rsw), c4), rsw), c3), _mm_mul_ps(rsw2, rsw)), one_S) |
| 930 | #define dswitch_r(rsw, rsw2, c2, c3, c4) gmx_simd_mul_r_mm_mul_ps(gmx_simd_fmadd_r(gmx_simd_fmadd_r(c4, rsw, c3), rsw, c2)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(c4, rsw), c3), rsw ), c2), rsw2) |
| 931 | |
| 932 | sw_S0 = switch_r(rsw_S0, rsw2_S0, swV3_S, swV4_S, swV5_S); |
| 933 | dsw_S0 = dswitch_r(rsw_S0, rsw2_S0, swF2_S, swF3_S, swF4_S); |
| 934 | sw_S1 = switch_r(rsw_S1, rsw2_S1, swV3_S, swV4_S, swV5_S); |
| 935 | dsw_S1 = dswitch_r(rsw_S1, rsw2_S1, swF2_S, swF3_S, swF4_S); |
| 936 | #ifndef HALF_LJ |
| 937 | sw_S2 = switch_r(rsw_S2, rsw2_S2, swV3_S, swV4_S, swV5_S); |
| 938 | dsw_S2 = dswitch_r(rsw_S2, rsw2_S2, swF2_S, swF3_S, swF4_S); |
| 939 | sw_S3 = switch_r(rsw_S3, rsw2_S3, swV3_S, swV4_S, swV5_S); |
| 940 | dsw_S3 = dswitch_r(rsw_S3, rsw2_S3, swF2_S, swF3_S, swF4_S); |
| 941 | #endif |
| 942 | frLJ_S0 = gmx_simd_fnmadd_r(gmx_simd_mul_r(dsw_S0, VLJ_S0), r_S0, gmx_simd_mul_r(sw_S0, frLJ_S0))_mm_sub_ps(_mm_mul_ps(sw_S0, frLJ_S0), _mm_mul_ps(_mm_mul_ps( dsw_S0, VLJ_S0), r_S0)); |
| 943 | frLJ_S1 = gmx_simd_fnmadd_r(gmx_simd_mul_r(dsw_S1, VLJ_S1), r_S1, gmx_simd_mul_r(sw_S1, frLJ_S1))_mm_sub_ps(_mm_mul_ps(sw_S1, frLJ_S1), _mm_mul_ps(_mm_mul_ps( dsw_S1, VLJ_S1), r_S1)); |
| 944 | #ifndef HALF_LJ |
| 945 | frLJ_S2 = gmx_simd_fnmadd_r(gmx_simd_mul_r(dsw_S2, VLJ_S2), r_S2, gmx_simd_mul_r(sw_S2, frLJ_S2))_mm_sub_ps(_mm_mul_ps(sw_S2, frLJ_S2), _mm_mul_ps(_mm_mul_ps( dsw_S2, VLJ_S2), r_S2)); |
| 946 | frLJ_S3 = gmx_simd_fnmadd_r(gmx_simd_mul_r(dsw_S3, VLJ_S3), r_S3, gmx_simd_mul_r(sw_S3, frLJ_S3))_mm_sub_ps(_mm_mul_ps(sw_S3, frLJ_S3), _mm_mul_ps(_mm_mul_ps( dsw_S3, VLJ_S3), r_S3)); |
| 947 | #endif |
| 948 | #ifdef CALC_ENERGIES |
| 949 | VLJ_S0 = gmx_simd_mul_r_mm_mul_ps(sw_S0, VLJ_S0); |
| 950 | VLJ_S1 = gmx_simd_mul_r_mm_mul_ps(sw_S1, VLJ_S1); |
| 951 | #ifndef HALF_LJ |
| 952 | VLJ_S2 = gmx_simd_mul_r_mm_mul_ps(sw_S2, VLJ_S2); |
| 953 | VLJ_S3 = gmx_simd_mul_r_mm_mul_ps(sw_S3, VLJ_S3); |
| 954 | #endif |
| 955 | #endif |
| 956 | |
| 957 | #undef switch_r |
| 958 | #undef dswitch_r |
| 959 | } |
| 960 | #endif /* LJ_POT_SWITCH */ |
| 961 | |
| 962 | #if defined CALC_ENERGIES && defined CHECK_EXCLS |
| 963 | /* The potential shift should be removed for excluded pairs */ |
| 964 | VLJ_S0 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S0, interact_S0); |
| 965 | VLJ_S1 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S1, interact_S1); |
| 966 | #ifndef HALF_LJ |
| 967 | VLJ_S2 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S2, interact_S2); |
| 968 | VLJ_S3 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S3, interact_S3); |
| 969 | #endif |
| 970 | #endif |
| 971 | |
| 972 | #ifdef LJ_EWALD_GEOM |
| 973 | { |
| 974 | gmx_simd_real_t__m128 c6s_j_S; |
| 975 | gmx_simd_real_t__m128 c6grid_S0, rinvsix_nm_S0, cr2_S0, expmcr2_S0, poly_S0; |
| 976 | gmx_simd_real_t__m128 c6grid_S1, rinvsix_nm_S1, cr2_S1, expmcr2_S1, poly_S1; |
| 977 | #ifndef HALF_LJ |
| 978 | gmx_simd_real_t__m128 c6grid_S2, rinvsix_nm_S2, cr2_S2, expmcr2_S2, poly_S2; |
| 979 | gmx_simd_real_t__m128 c6grid_S3, rinvsix_nm_S3, cr2_S3, expmcr2_S3, poly_S3; |
| 980 | #endif |
| 981 | #ifdef CALC_ENERGIES |
| 982 | gmx_simd_real_t__m128 sh_mask_S0; |
| 983 | gmx_simd_real_t__m128 sh_mask_S1; |
| 984 | #ifndef HALF_LJ |
| 985 | gmx_simd_real_t__m128 sh_mask_S2; |
| 986 | gmx_simd_real_t__m128 sh_mask_S3; |
| 987 | #endif |
| 988 | #endif |
| 989 | |
| 990 | /* Determine C6 for the grid using the geometric combination rule */ |
| 991 | c6s_j_S = gmx_simd_load_r_mm_load_ps(ljc+aj2+0); |
| 992 | c6grid_S0 = gmx_simd_mul_r_mm_mul_ps(c6s_S0, c6s_j_S); |
| 993 | c6grid_S1 = gmx_simd_mul_r_mm_mul_ps(c6s_S1, c6s_j_S); |
| 994 | #ifndef HALF_LJ |
| 995 | c6grid_S2 = gmx_simd_mul_r_mm_mul_ps(c6s_S2, c6s_j_S); |
| 996 | c6grid_S3 = gmx_simd_mul_r_mm_mul_ps(c6s_S3, c6s_j_S); |
| 997 | #endif |
| 998 | |
| 999 | #ifdef CHECK_EXCLS |
| 1000 | /* Recalculate rinvsix without exclusion mask (compiler might optimize) */ |
| 1001 | rinvsix_nm_S0 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, rinvsq_S0)); |
| 1002 | rinvsix_nm_S1 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, rinvsq_S1)); |
| 1003 | #ifndef HALF_LJ |
| 1004 | rinvsix_nm_S2 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, rinvsq_S2)); |
| 1005 | rinvsix_nm_S3 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, rinvsq_S3)); |
| 1006 | #endif |
| 1007 | #else |
| 1008 | /* We didn't use a mask, so we can copy */ |
| 1009 | rinvsix_nm_S0 = rinvsix_S0; |
| 1010 | rinvsix_nm_S1 = rinvsix_S1; |
| 1011 | #ifndef HALF_LJ |
| 1012 | rinvsix_nm_S2 = rinvsix_S2; |
| 1013 | rinvsix_nm_S3 = rinvsix_S3; |
| 1014 | #endif |
| 1015 | #endif |
| 1016 | |
| 1017 | cr2_S0 = gmx_simd_mul_r_mm_mul_ps(lje_c2_S, rsq_S0); |
| 1018 | cr2_S1 = gmx_simd_mul_r_mm_mul_ps(lje_c2_S, rsq_S1); |
| 1019 | #ifndef HALF_LJ |
| 1020 | cr2_S2 = gmx_simd_mul_r_mm_mul_ps(lje_c2_S, rsq_S2); |
| 1021 | cr2_S3 = gmx_simd_mul_r_mm_mul_ps(lje_c2_S, rsq_S3); |
| 1022 | #endif |
| 1023 | expmcr2_S0 = gmx_simd_exp_rgmx_simd_exp_f(gmx_simd_mul_r_mm_mul_ps(mone_S, cr2_S0)); |
| 1024 | expmcr2_S1 = gmx_simd_exp_rgmx_simd_exp_f(gmx_simd_mul_r_mm_mul_ps(mone_S, cr2_S1)); |
| 1025 | #ifndef HALF_LJ |
| 1026 | expmcr2_S2 = gmx_simd_exp_rgmx_simd_exp_f(gmx_simd_mul_r_mm_mul_ps(mone_S, cr2_S2)); |
| 1027 | expmcr2_S3 = gmx_simd_exp_rgmx_simd_exp_f(gmx_simd_mul_r_mm_mul_ps(mone_S, cr2_S3)); |
| 1028 | #endif |
| 1029 | |
| 1030 | /* 1 + cr2 + 1/2*cr2^2 */ |
| 1031 | poly_S0 = gmx_simd_fmadd_r(gmx_simd_fmadd_r(half_S, cr2_S0, one_S), cr2_S0, one_S)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(half_S, cr2_S0), one_S ), cr2_S0), one_S); |
| 1032 | poly_S1 = gmx_simd_fmadd_r(gmx_simd_fmadd_r(half_S, cr2_S1, one_S), cr2_S1, one_S)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(half_S, cr2_S1), one_S ), cr2_S1), one_S); |
| 1033 | #ifndef HALF_LJ |
| 1034 | poly_S2 = gmx_simd_fmadd_r(gmx_simd_fmadd_r(half_S, cr2_S2, one_S), cr2_S2, one_S)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(half_S, cr2_S2), one_S ), cr2_S2), one_S); |
| 1035 | poly_S3 = gmx_simd_fmadd_r(gmx_simd_fmadd_r(half_S, cr2_S3, one_S), cr2_S3, one_S)_mm_add_ps(_mm_mul_ps(_mm_add_ps(_mm_mul_ps(half_S, cr2_S3), one_S ), cr2_S3), one_S); |
| 1036 | #endif |
| 1037 | |
| 1038 | /* We calculate LJ F*r = (6*C6)*(r^-6 - F_mesh/6), we use: |
| 1039 | * r^-6*cexp*(1 + cr2 + cr2^2/2 + cr2^3/6) = cexp*(r^-6*poly + c^6/6) |
| 1040 | */ |
| 1041 | frLJ_S0 = gmx_simd_fmadd_r(c6grid_S0, gmx_simd_fnmadd_r(expmcr2_S0, gmx_simd_fmadd_r(rinvsix_nm_S0, poly_S0, lje_c6_6_S), rinvsix_nm_S0), frLJ_S0)_mm_add_ps(_mm_mul_ps(c6grid_S0, _mm_sub_ps(rinvsix_nm_S0, _mm_mul_ps (expmcr2_S0, _mm_add_ps(_mm_mul_ps(rinvsix_nm_S0, poly_S0), lje_c6_6_S )))), frLJ_S0); |
| 1042 | frLJ_S1 = gmx_simd_fmadd_r(c6grid_S1, gmx_simd_fnmadd_r(expmcr2_S1, gmx_simd_fmadd_r(rinvsix_nm_S1, poly_S1, lje_c6_6_S), rinvsix_nm_S1), frLJ_S1)_mm_add_ps(_mm_mul_ps(c6grid_S1, _mm_sub_ps(rinvsix_nm_S1, _mm_mul_ps (expmcr2_S1, _mm_add_ps(_mm_mul_ps(rinvsix_nm_S1, poly_S1), lje_c6_6_S )))), frLJ_S1); |
| 1043 | #ifndef HALF_LJ |
| 1044 | frLJ_S2 = gmx_simd_fmadd_r(c6grid_S2, gmx_simd_fnmadd_r(expmcr2_S2, gmx_simd_fmadd_r(rinvsix_nm_S2, poly_S2, lje_c6_6_S), rinvsix_nm_S2), frLJ_S2)_mm_add_ps(_mm_mul_ps(c6grid_S2, _mm_sub_ps(rinvsix_nm_S2, _mm_mul_ps (expmcr2_S2, _mm_add_ps(_mm_mul_ps(rinvsix_nm_S2, poly_S2), lje_c6_6_S )))), frLJ_S2); |
| 1045 | frLJ_S3 = gmx_simd_fmadd_r(c6grid_S3, gmx_simd_fnmadd_r(expmcr2_S3, gmx_simd_fmadd_r(rinvsix_nm_S3, poly_S3, lje_c6_6_S), rinvsix_nm_S3), frLJ_S3)_mm_add_ps(_mm_mul_ps(c6grid_S3, _mm_sub_ps(rinvsix_nm_S3, _mm_mul_ps (expmcr2_S3, _mm_add_ps(_mm_mul_ps(rinvsix_nm_S3, poly_S3), lje_c6_6_S )))), frLJ_S3); |
| 1046 | #endif |
| 1047 | |
| 1048 | #ifdef CALC_ENERGIES |
| 1049 | #ifdef CHECK_EXCLS |
| 1050 | sh_mask_S0 = gmx_simd_blendzero_r_mm_and_ps(lje_vc_S, interact_S0); |
| 1051 | sh_mask_S1 = gmx_simd_blendzero_r_mm_and_ps(lje_vc_S, interact_S1); |
| 1052 | #ifndef HALF_LJ |
| 1053 | sh_mask_S2 = gmx_simd_blendzero_r_mm_and_ps(lje_vc_S, interact_S2); |
| 1054 | sh_mask_S3 = gmx_simd_blendzero_r_mm_and_ps(lje_vc_S, interact_S3); |
| 1055 | #endif |
| 1056 | #else |
| 1057 | sh_mask_S0 = lje_vc_S; |
| 1058 | sh_mask_S1 = lje_vc_S; |
| 1059 | #ifndef HALF_LJ |
| 1060 | sh_mask_S2 = lje_vc_S; |
| 1061 | sh_mask_S3 = lje_vc_S; |
| 1062 | #endif |
| 1063 | #endif |
| 1064 | |
| 1065 | VLJ_S0 = gmx_simd_fmadd_r(gmx_simd_mul_r(sixth_S, c6grid_S0), gmx_simd_fmadd_r(rinvsix_nm_S0, gmx_simd_fnmadd_r(expmcr2_S0, poly_S0, one_S), sh_mask_S0), VLJ_S0)_mm_add_ps(_mm_mul_ps(_mm_mul_ps(sixth_S, c6grid_S0), _mm_add_ps (_mm_mul_ps(rinvsix_nm_S0, _mm_sub_ps(one_S, _mm_mul_ps(expmcr2_S0 , poly_S0))), sh_mask_S0)), VLJ_S0); |
| 1066 | VLJ_S1 = gmx_simd_fmadd_r(gmx_simd_mul_r(sixth_S, c6grid_S1), gmx_simd_fmadd_r(rinvsix_nm_S1, gmx_simd_fnmadd_r(expmcr2_S1, poly_S1, one_S), sh_mask_S1), VLJ_S1)_mm_add_ps(_mm_mul_ps(_mm_mul_ps(sixth_S, c6grid_S1), _mm_add_ps (_mm_mul_ps(rinvsix_nm_S1, _mm_sub_ps(one_S, _mm_mul_ps(expmcr2_S1 , poly_S1))), sh_mask_S1)), VLJ_S1); |
| 1067 | #ifndef HALF_LJ |
| 1068 | VLJ_S2 = gmx_simd_fmadd_r(gmx_simd_mul_r(sixth_S, c6grid_S2), gmx_simd_fmadd_r(rinvsix_nm_S2, gmx_simd_fnmadd_r(expmcr2_S2, poly_S2, one_S), sh_mask_S2), VLJ_S2)_mm_add_ps(_mm_mul_ps(_mm_mul_ps(sixth_S, c6grid_S2), _mm_add_ps (_mm_mul_ps(rinvsix_nm_S2, _mm_sub_ps(one_S, _mm_mul_ps(expmcr2_S2 , poly_S2))), sh_mask_S2)), VLJ_S2); |
| 1069 | VLJ_S3 = gmx_simd_fmadd_r(gmx_simd_mul_r(sixth_S, c6grid_S3), gmx_simd_fmadd_r(rinvsix_nm_S3, gmx_simd_fnmadd_r(expmcr2_S3, poly_S3, one_S), sh_mask_S3), VLJ_S3)_mm_add_ps(_mm_mul_ps(_mm_mul_ps(sixth_S, c6grid_S3), _mm_add_ps (_mm_mul_ps(rinvsix_nm_S3, _mm_sub_ps(one_S, _mm_mul_ps(expmcr2_S3 , poly_S3))), sh_mask_S3)), VLJ_S3); |
| 1070 | #endif |
| 1071 | #endif /* CALC_ENERGIES */ |
| 1072 | } |
| 1073 | #endif /* LJ_EWALD_GEOM */ |
| 1074 | |
| 1075 | #if defined VDW_CUTOFF_CHECK |
| 1076 | /* frLJ is multiplied later by rinvsq, which is masked for the Coulomb |
| 1077 | * cut-off, but if the VdW cut-off is shorter, we need to mask with that. |
| 1078 | */ |
| 1079 | frLJ_S0 = gmx_simd_blendzero_r_mm_and_ps(frLJ_S0, wco_vdw_S0); |
| 1080 | frLJ_S1 = gmx_simd_blendzero_r_mm_and_ps(frLJ_S1, wco_vdw_S1); |
| 1081 | #ifndef HALF_LJ |
| 1082 | frLJ_S2 = gmx_simd_blendzero_r_mm_and_ps(frLJ_S2, wco_vdw_S2); |
| 1083 | frLJ_S3 = gmx_simd_blendzero_r_mm_and_ps(frLJ_S3, wco_vdw_S3); |
| 1084 | #endif |
| 1085 | #endif |
| 1086 | |
| 1087 | #ifdef CALC_ENERGIES |
| 1088 | /* The potential shift should be removed for pairs beyond cut-off */ |
| 1089 | VLJ_S0 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S0, wco_vdw_S0); |
| 1090 | VLJ_S1 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S1, wco_vdw_S1); |
| 1091 | #ifndef HALF_LJ |
| 1092 | VLJ_S2 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S2, wco_vdw_S2); |
| 1093 | VLJ_S3 = gmx_simd_blendzero_r_mm_and_ps(VLJ_S3, wco_vdw_S3); |
| 1094 | #endif |
| 1095 | #endif |
| 1096 | |
| 1097 | #endif /* CALC_LJ */ |
| 1098 | |
| 1099 | #ifdef CALC_ENERGIES |
| 1100 | #ifdef ENERGY_GROUPS |
| 1101 | /* Extract the group pair index per j pair. |
| 1102 | * Energy groups are stored per i-cluster, so things get |
| 1103 | * complicated when the i- and j-cluster size don't match. |
| 1104 | */ |
| 1105 | { |
| 1106 | int egps_j; |
| 1107 | #if UNROLLJ(4/1) == 2 |
| 1108 | egps_j = nbat->energrp[cj>>1]; |
| 1109 | egp_jj[0] = ((egps_j >> ((cj & 1)*egps_jshift)) & egps_jmask)*egps_jstride; |
| 1110 | #else |
| 1111 | /* We assume UNROLLI <= UNROLLJ */ |
| 1112 | int jdi; |
| 1113 | for (jdi = 0; jdi < UNROLLJ(4/1)/UNROLLI4; jdi++) |
| 1114 | { |
| 1115 | int jj; |
| 1116 | egps_j = nbat->energrp[cj*(UNROLLJ(4/1)/UNROLLI4)+jdi]; |
| 1117 | for (jj = 0; jj < (UNROLLI4/2); jj++) |
| 1118 | { |
| 1119 | egp_jj[jdi*(UNROLLI4/2)+jj] = ((egps_j >> (jj*egps_jshift)) & egps_jmask)*egps_jstride; |
| 1120 | } |
| 1121 | } |
| 1122 | #endif |
| 1123 | } |
| 1124 | #endif |
| 1125 | |
| 1126 | #ifdef CALC_COULOMB |
| 1127 | #ifndef ENERGY_GROUPS |
| 1128 | vctot_S = gmx_simd_add_r_mm_add_ps(vctot_S, gmx_simd_sum4_rgmx_simd_sum4_f(vcoul_S0, vcoul_S1, vcoul_S2, vcoul_S3)); |
| 1129 | #else |
| 1130 | add_ener_grp(vcoul_S0, vctp[0], egp_jj); |
| 1131 | add_ener_grp(vcoul_S1, vctp[1], egp_jj); |
| 1132 | add_ener_grp(vcoul_S2, vctp[2], egp_jj); |
| 1133 | add_ener_grp(vcoul_S3, vctp[3], egp_jj); |
| 1134 | #endif |
| 1135 | #endif |
| 1136 | |
| 1137 | #ifdef CALC_LJ |
| 1138 | |
| 1139 | #ifndef ENERGY_GROUPS |
| 1140 | #ifndef HALF_LJ |
| 1141 | Vvdwtot_S = gmx_simd_add_r_mm_add_ps(Vvdwtot_S, |
| 1142 | gmx_simd_sum4_rgmx_simd_sum4_f(VLJ_S0, VLJ_S1, VLJ_S2, VLJ_S3) |
| 1143 | ); |
| 1144 | #else |
| 1145 | Vvdwtot_S = gmx_simd_add_r_mm_add_ps(Vvdwtot_S, |
| 1146 | gmx_simd_add_r_mm_add_ps(VLJ_S0, VLJ_S1) |
| 1147 | ); |
| 1148 | #endif |
| 1149 | #else |
| 1150 | add_ener_grp(VLJ_S0, vvdwtp[0], egp_jj); |
| 1151 | add_ener_grp(VLJ_S1, vvdwtp[1], egp_jj); |
| 1152 | #ifndef HALF_LJ |
| 1153 | add_ener_grp(VLJ_S2, vvdwtp[2], egp_jj); |
| 1154 | add_ener_grp(VLJ_S3, vvdwtp[3], egp_jj); |
| 1155 | #endif |
| 1156 | #endif |
| 1157 | #endif /* CALC_LJ */ |
| 1158 | #endif /* CALC_ENERGIES */ |
| 1159 | |
| 1160 | #ifdef CALC_LJ |
| 1161 | #ifdef CALC_COULOMB |
| 1162 | fscal_S0 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, gmx_simd_add_r_mm_add_ps(frcoul_S0, frLJ_S0)); |
| 1163 | #else |
| 1164 | fscal_S0 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, frLJ_S0); |
| 1165 | #endif |
| 1166 | #ifdef CALC_COULOMB |
| 1167 | fscal_S1 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, gmx_simd_add_r_mm_add_ps(frcoul_S1, frLJ_S1)); |
| 1168 | #else |
| 1169 | fscal_S1 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, frLJ_S1); |
| 1170 | #endif |
| 1171 | #else |
| 1172 | fscal_S0 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S0, frcoul_S0); |
| 1173 | fscal_S1 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S1, frcoul_S1); |
| 1174 | #endif /* CALC_LJ */ |
| 1175 | #if defined CALC_LJ && !defined HALF_LJ |
| 1176 | #ifdef CALC_COULOMB |
| 1177 | fscal_S2 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, gmx_simd_add_r_mm_add_ps(frcoul_S2, frLJ_S2)); |
| 1178 | fscal_S3 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, gmx_simd_add_r_mm_add_ps(frcoul_S3, frLJ_S3)); |
| 1179 | #else |
| 1180 | fscal_S2 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, frLJ_S2); |
| 1181 | fscal_S3 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, frLJ_S3); |
| 1182 | #endif |
| 1183 | #else |
| 1184 | /* Atom 2 and 3 don't have LJ, so only add Coulomb forces */ |
| 1185 | fscal_S2 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S2, frcoul_S2); |
| 1186 | fscal_S3 = gmx_simd_mul_r_mm_mul_ps(rinvsq_S3, frcoul_S3); |
| 1187 | #endif |
| 1188 | |
| 1189 | /* Calculate temporary vectorial force */ |
| 1190 | tx_S0 = gmx_simd_mul_r_mm_mul_ps(fscal_S0, dx_S0); |
| 1191 | tx_S1 = gmx_simd_mul_r_mm_mul_ps(fscal_S1, dx_S1); |
| 1192 | tx_S2 = gmx_simd_mul_r_mm_mul_ps(fscal_S2, dx_S2); |
| 1193 | tx_S3 = gmx_simd_mul_r_mm_mul_ps(fscal_S3, dx_S3); |
| 1194 | ty_S0 = gmx_simd_mul_r_mm_mul_ps(fscal_S0, dy_S0); |
| 1195 | ty_S1 = gmx_simd_mul_r_mm_mul_ps(fscal_S1, dy_S1); |
| 1196 | ty_S2 = gmx_simd_mul_r_mm_mul_ps(fscal_S2, dy_S2); |
| 1197 | ty_S3 = gmx_simd_mul_r_mm_mul_ps(fscal_S3, dy_S3); |
| 1198 | tz_S0 = gmx_simd_mul_r_mm_mul_ps(fscal_S0, dz_S0); |
| 1199 | tz_S1 = gmx_simd_mul_r_mm_mul_ps(fscal_S1, dz_S1); |
| 1200 | tz_S2 = gmx_simd_mul_r_mm_mul_ps(fscal_S2, dz_S2); |
| 1201 | tz_S3 = gmx_simd_mul_r_mm_mul_ps(fscal_S3, dz_S3); |
| 1202 | |
| 1203 | /* Increment i atom force */ |
| 1204 | fix_S0 = gmx_simd_add_r_mm_add_ps(fix_S0, tx_S0); |
| 1205 | fix_S1 = gmx_simd_add_r_mm_add_ps(fix_S1, tx_S1); |
| 1206 | fix_S2 = gmx_simd_add_r_mm_add_ps(fix_S2, tx_S2); |
| 1207 | fix_S3 = gmx_simd_add_r_mm_add_ps(fix_S3, tx_S3); |
| 1208 | fiy_S0 = gmx_simd_add_r_mm_add_ps(fiy_S0, ty_S0); |
| 1209 | fiy_S1 = gmx_simd_add_r_mm_add_ps(fiy_S1, ty_S1); |
| 1210 | fiy_S2 = gmx_simd_add_r_mm_add_ps(fiy_S2, ty_S2); |
| 1211 | fiy_S3 = gmx_simd_add_r_mm_add_ps(fiy_S3, ty_S3); |
| 1212 | fiz_S0 = gmx_simd_add_r_mm_add_ps(fiz_S0, tz_S0); |
| 1213 | fiz_S1 = gmx_simd_add_r_mm_add_ps(fiz_S1, tz_S1); |
| 1214 | fiz_S2 = gmx_simd_add_r_mm_add_ps(fiz_S2, tz_S2); |
| 1215 | fiz_S3 = gmx_simd_add_r_mm_add_ps(fiz_S3, tz_S3); |
| 1216 | |
| 1217 | /* Decrement j atom force */ |
| 1218 | gmx_simd_store_r_mm_store_ps(f+ajx, |
| 1219 | gmx_simd_sub_r_mm_sub_ps( gmx_simd_load_r_mm_load_ps(f+ajx), gmx_simd_sum4_rgmx_simd_sum4_f(tx_S0, tx_S1, tx_S2, tx_S3) )); |
| 1220 | gmx_simd_store_r_mm_store_ps(f+ajy, |
| 1221 | gmx_simd_sub_r_mm_sub_ps( gmx_simd_load_r_mm_load_ps(f+ajy), gmx_simd_sum4_rgmx_simd_sum4_f(ty_S0, ty_S1, ty_S2, ty_S3) )); |
| 1222 | gmx_simd_store_r_mm_store_ps(f+ajz, |
| 1223 | gmx_simd_sub_r_mm_sub_ps( gmx_simd_load_r_mm_load_ps(f+ajz), gmx_simd_sum4_rgmx_simd_sum4_f(tz_S0, tz_S1, tz_S2, tz_S3) )); |
| 1224 | } |
| 1225 | |
| 1226 | #undef rinv_ex_S0 |
| 1227 | #undef rinv_ex_S1 |
| 1228 | #undef rinv_ex_S2 |
| 1229 | #undef rinv_ex_S3 |
| 1230 | |
| 1231 | #undef wco_vdw_S0 |
| 1232 | #undef wco_vdw_S1 |
| 1233 | #undef wco_vdw_S2 |
| 1234 | #undef wco_vdw_S3 |
| 1235 | |
| 1236 | #undef NBNXN_CUTOFF_USE_BLENDV |
| 1237 | |
| 1238 | #undef EXCL_FORCES |