#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_avx_128_fma_double[] =
+kernellist_avx_128_fma_double[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_double", "avx_128_fma_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_double", "avx_128_fma_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_avx_128_fma_double_size = sizeof(kernellist_avx_128_fma_double)/sizeof(kernellist_avx_128_fma_double[0]);
+kernellist_avx_128_fma_double_size = sizeof(kernellist_avx_128_fma_double)/sizeof(kernellist_avx_128_fma_double[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_avx_128_fma_single[] =
+kernellist_avx_128_fma_single[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_128_fma_single", "avx_128_fma_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_128_fma_single", "avx_128_fma_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_avx_128_fma_single_size = sizeof(kernellist_avx_128_fma_single)/sizeof(kernellist_avx_128_fma_single[0]);
+kernellist_avx_128_fma_single_size = sizeof(kernellist_avx_128_fma_single)/sizeof(kernellist_avx_128_fma_single[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_avx_256_double[] =
+kernellist_avx_256_double[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_double", "avx_256_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_double", "avx_256_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_avx_256_double_size = sizeof(kernellist_avx_256_double)/sizeof(kernellist_avx_256_double[0]);
+kernellist_avx_256_double_size = sizeof(kernellist_avx_256_double)/sizeof(kernellist_avx_256_double[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_avx_256_single[] =
+kernellist_avx_256_single[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_avx_256_single", "avx_256_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_avx_256_single", "avx_256_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_avx_256_single_size = sizeof(kernellist_avx_256_single)/sizeof(kernellist_avx_256_single[0]);
+kernellist_avx_256_single_size = sizeof(kernellist_avx_256_single)/sizeof(kernellist_avx_256_single[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
vgbsum = 0.0;
vvdwsum = 0.0;
dvdasum = 0.0;
- printf("inr=%d\n",inr);
+
/* Start inner kernel loop */
for(jidx=j_index_start; jidx<j_index_end; jidx++)
{
FF = Fp+Geps+2.0*Heps2;
fgb = gbqqfactor*FF*gbscale;
- printf(" jnr=%d fgb=%g\n",jnr,fgb);
dvdatmp = -0.5*(vgb+fgb*r00);
dvdasum = dvdasum + dvdatmp;
- printf(" dvdatmp=%g\n",dvdatmp);
dvda[jnr] = dvdaj+dvdatmp*isaj0*isaj0;
- printf(" dvda, jcontrib=%g\n",dvdatmp*isaj0*isaj0);
velec = qq00*rinv00;
felec = (velec*rinv00-fgb)*rinv00;
nb_kernel_info_t
- kernellist_c[] =
+kernellist_c[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c", "c", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c", "c", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_c_size = sizeof(kernellist_c)/sizeof(kernellist_c[0]);
+kernellist_c_size = sizeof(kernellist_c)/sizeof(kernellist_c[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_sse2_double[] =
+kernellist_sse2_double[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_double", "sse2_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_double", "sse2_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_sse2_double_size = sizeof(kernellist_sse2_double)/sizeof(kernellist_sse2_double[0]);
+kernellist_sse2_double_size = sizeof(kernellist_sse2_double)/sizeof(kernellist_sse2_double[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_sse2_single[] =
+kernellist_sse2_single[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse2_single", "sse2_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse2_single", "sse2_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_sse2_single_size = sizeof(kernellist_sse2_single)/sizeof(kernellist_sse2_single[0]);
+kernellist_sse2_single_size = sizeof(kernellist_sse2_single)/sizeof(kernellist_sse2_single[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_sse4_1_double[] =
+kernellist_sse4_1_double[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse4_1_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse4_1_double", "sse4_1_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse4_1_double, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse4_1_double", "sse4_1_double", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_sse4_1_double_size = sizeof(kernellist_sse4_1_double)/sizeof(kernellist_sse4_1_double[0]);
+kernellist_sse4_1_double_size = sizeof(kernellist_sse4_1_double)/sizeof(kernellist_sse4_1_double[0]);
#endif
#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2012, by the GROMACS development team, led by
+# Copyright (c) 2012,2013, by the GROMACS development team, led by
# David van der Spoel, Berk Hess, Erik Lindahl, and including many
# others, as listed in the AUTHORS file in the top-level source
# directory and at http://www.gromacs.org.
'/*\n' \
' * This file is part of the GROMACS molecular simulation package.\n' \
' *\n' \
-' * Copyright (c) 2012, by the GROMACS development team, led by\n' \
+' * Copyright (c) 2012,2013, by the GROMACS development team, led by\n' \
' * David van der Spoel, Berk Hess, Erik Lindahl, and including many\n' \
' * others, as listed in the AUTHORS file in the top-level source\n' \
' * directory and at http://www.gromacs.org.\n' \
nb_kernel_info_t
- kernellist_sse4_1_single[] =
+kernellist_sse4_1_single[] =
{
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse4_1_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_sse4_1_single", "sse4_1_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "PotentialAndForce" },
{ nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse4_1_single, "nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_sse4_1_single", "sse4_1_single", "None", "None", "LennardJones", "None", "ParticleParticle", "", "Force" },
};
int
- kernellist_sse4_1_single_size = sizeof(kernellist_sse4_1_single)/sizeof(kernellist_sse4_1_single[0]);
+kernellist_sse4_1_single_size = sizeof(kernellist_sse4_1_single)/sizeof(kernellist_sse4_1_single[0]);
#endif