From: Sebastian Kehl Date: Mon, 12 Apr 2021 15:10:18 +0000 (+0000) Subject: Add unit test for the nonbonded fep kernel. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=a8138a0428499a16b50c12b477158f199867eb52;p=alexxy%2Fgromacs.git Add unit test for the nonbonded fep kernel. --- diff --git a/src/gromacs/gmxlib/CMakeLists.txt b/src/gromacs/gmxlib/CMakeLists.txt index 3b830d5e1a..acb56892a6 100644 --- a/src/gromacs/gmxlib/CMakeLists.txt +++ b/src/gromacs/gmxlib/CMakeLists.txt @@ -2,7 +2,7 @@ # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2009,2010,2012,2014,2015 by the GROMACS development team. -# Copyright (c) 2016,2020, by the GROMACS development team, led by +# Copyright (c) 2016,2020,2021, by the GROMACS development team, led by # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, # and including many others, as listed in the AUTHORS file in the # top-level source directory and at http://www.gromacs.org. @@ -75,6 +75,6 @@ target_link_libraries(gmxlib INTERFACE # TODO: Explicitly link specific modules. #target_link_libraries(gmxlib PRIVATE legacy_modules) -# if(BUILD_TESTING) -# add_subdirectory(tests) -# endif() +if(BUILD_TESTING) + add_subdirectory(nonbonded/tests) +endif() diff --git a/src/gromacs/gmxlib/nonbonded/tests/CMakeLists.txt b/src/gromacs/gmxlib/nonbonded/tests/CMakeLists.txt new file mode 100644 index 0000000000..ba9b6b92b6 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/CMakeLists.txt @@ -0,0 +1,38 @@ +# +# This file is part of the GROMACS molecular simulation package. +# +# Copyright (c) 2021, by the GROMACS development team, led by +# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, +# and including many others, as listed in the AUTHORS file in the +# top-level source directory and at http://www.gromacs.org. +# +# GROMACS is free software; you can redistribute it and/or +# modify it under the terms of the GNU Lesser General Public License +# as published by the Free Software Foundation; either version 2.1 +# of the License, or (at your option) any later version. +# +# GROMACS is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU +# Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with GROMACS; if not, see +# http://www.gnu.org/licenses, or write to the Free Software Foundation, +# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. +# +# If you want to redistribute modifications to GROMACS, please +# consider that scientific software is very special. Version +# control is crucial - bugs must be traceable. We will be happy to +# consider code for inclusion in the official distribution, but +# derived work must not be called official GROMACS. Details are found +# in the README & COPYING files - if they are missing, get the +# official version at http://www.gromacs.org. +# +# To help us fund GROMACS development, we humbly ask that you cite +# the research papers on the package. Check out http://www.gromacs.org. + +gmx_add_unit_test(GmxlibTests nonbonded-fep-test + CPP_SOURCE_FILES + nb_free_energy.cpp + ) diff --git a/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp new file mode 100644 index 0000000000..145c70f340 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp @@ -0,0 +1,500 @@ +/* + * This file is part of the GROMACS molecular simulation package. + * + * Copyright (c) 2021, by the GROMACS development team, led by + * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, + * and including many others, as listed in the AUTHORS file in the + * top-level source directory and at http://www.gromacs.org. + * + * GROMACS is free software; you can redistribute it and/or + * modify it under the terms of the GNU Lesser General Public License + * as published by the Free Software Foundation; either version 2.1 + * of the License, or (at your option) any later version. + * + * GROMACS is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU + * Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public + * License along with GROMACS; if not, see + * http://www.gnu.org/licenses, or write to the Free Software Foundation, + * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + * + * If you want to redistribute modifications to GROMACS, please + * consider that scientific software is very special. Version + * control is crucial - bugs must be traceable. We will be happy to + * consider code for inclusion in the official distribution, but + * derived work must not be called official GROMACS. Details are found + * in the README & COPYING files - if they are missing, get the + * official version at http://www.gromacs.org. + * + * To help us fund GROMACS development, we humbly ask that you cite + * the research papers on the package. Check out http://www.gromacs.org. + */ + +/*! \internal \file + * \brief Implements test of nonbonded fep kernel + * + * Implements the test logic from the bonded interactions also for the + * nonbonded fep kernel. This requires setting up some more input + * structures that in the bonded case. + * + * The test setup consists of an atom pair that is evaluated in an fep setting + * (vanishing charge and lennard-jones parameters of atom #2) with and without + * softcore Potentials. + * + * \author Sebastian Kehl + * \ingroup module_gmxlib_nonbonded + */ +#include "gmxpre.h" + +#include "gromacs/gmxlib/nonbonded/nb_free_energy.h" +#include "gromacs/gmxlib/nonbonded/nonbonded.h" + +#include + +#include + +#include "gromacs/math/paddedvector.h" +#include "gromacs/math/units.h" +#include "gromacs/math/vec.h" +#include "gromacs/math/vectypes.h" +#include "gromacs/math/arrayrefwithpadding.h" +#include "gromacs/mdtypes/mdatom.h" +#include "gromacs/mdtypes/enerdata.h" +#include "gromacs/mdtypes/forcerec.h" +#include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" +#include "gromacs/mdtypes/nblist.h" +#include "gromacs/mdtypes/forceoutput.h" +#include "gromacs/mdlib/forcerec.h" +#include "gromacs/tables/forcetable.h" +#include "gromacs/pbcutil/ishift.h" +#include "gromacs/pbcutil/pbc.h" +#include "gromacs/topology/idef.h" +#include "gromacs/topology/forcefieldparameters.h" +#include "gromacs/utility/enumerationhelpers.h" +#include "gromacs/utility/strconvert.h" +#include "gromacs/utility/stringstream.h" +#include "gromacs/utility/textwriter.h" +#include "gromacs/utility/arrayref.h" +#include "gromacs/utility/smalloc.h" +#include "gromacs/ewald/ewald_utils.h" +#include "gromacs/gmxlib/nrnb.h" + +#include "testutils/refdata.h" +#include "testutils/testasserts.h" + +namespace gmx +{ +namespace test +{ +namespace +{ + +//! Number of atoms used in these tests. +constexpr int c_numAtoms = 4; +constexpr int c_numAtomTypes = 3; + +/*! \brief Output from nonbonded fep kernel + * + */ +struct OutputQuantities +{ + OutputQuantities() : + energy(static_cast(NonBondedEnergyTerms::Count)), + dvdLambda(static_cast(FreeEnergyPerturbationCouplingType::Count), 0.0), + fShift(1, { 0.0, 0.0, 0.0 }), + f(c_numAtoms, { 0.0, 0.0, 0.0 }) + { + } + + //! Energies of this interaction (size EgNR) + gmx_grppairener_t energy; + //! Derivative with respect to lambda (size efptNR) + std::vector dvdLambda; + //! Shift force vectors (size N_IVEC but in this test only 1) + std::vector fShift; + //! Forces (size c_numAtoms) + PaddedVector f; +}; + +/*! \brief Utility to check the output from nonbonded test + * + * \param[in] checker Reference checker + * \param[in] output The output from the test to check + */ +void checkOutput(TestReferenceChecker* checker, const OutputQuantities& output) +{ + checker->checkReal(output.energy.energyGroupPairTerms[NonBondedEnergyTerms::LJSR][0], "EVdw "); + checker->checkReal(output.energy.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR][0], + "ECoul "); + checker->checkReal(output.dvdLambda[static_cast(FreeEnergyPerturbationCouplingType::Coul)], + "dVdlCoul "); + checker->checkReal(output.dvdLambda[static_cast(FreeEnergyPerturbationCouplingType::Vdw)], + "dVdlVdw "); + + checker->checkSequence(std::begin(output.f), std::end(output.f), "Forces"); + + auto shiftForcesChecker = checker->checkCompound("Shift-Forces", "Shift-forces"); + shiftForcesChecker.checkVector(output.fShift[0], "Central"); +} + +class InteractionConstHelper +{ +public: + InteractionConstHelper() {} + + //! init data to construct interaction_const + void initInteractionConst(CoulombInteractionType coulType, VanDerWaalsType vdwType, InteractionModifiers vdwMod) + { + coulType_ = coulType; + vdwType_ = vdwType; + vdwMod_ = vdwMod; + + // initialize correction tables + interaction_const_t tmp; + tmp.ewaldcoeff_q = calc_ewaldcoeff_q(1.0, 1.0e-5); + tmp.ewaldcoeff_lj = calc_ewaldcoeff_lj(1.0, 1.0e-5); + tmp.eeltype = coulType; + tmp.vdwtype = vdwType; + tmp.coulombEwaldTables = std::make_unique(); + tmp.vdwEwaldTables = std::make_unique(); + + init_interaction_const_tables(nullptr, &tmp, 1.0, 0.0); + coulombTables_ = *tmp.coulombEwaldTables; + vdwTables_ = *tmp.vdwEwaldTables; + } + + /*! \brief Setup interaction_const_t + * + * \param[in] fepVals t_lambda struct of fep values + * \param[out] ic interaction_const_t pointer with data + */ + void getInteractionConst(const t_lambda& fepVals, interaction_const_t* ic) + { + ic->softCoreParameters = std::unique_ptr( + new interaction_const_t::SoftCoreParameters(fepVals)); + + ic->coulombEwaldTables = std::unique_ptr(new EwaldCorrectionTables); + *ic->coulombEwaldTables = coulombTables_; + + ic->vdwEwaldTables = std::unique_ptr(new EwaldCorrectionTables); + *ic->vdwEwaldTables = vdwTables_; + + // set coulomb and vdw types + ic->eeltype = coulType_; + ic->vdwtype = vdwType_; + ic->vdw_modifier = vdwMod_; + + // some non default parameters used in this testcase + ic->epsfac = gmx::c_one4PiEps0 * 0.25; + ic->reactionFieldCoefficient = 0.0; // former k_rf + ic->reactionFieldShift = 1.0; // former c_rf + ic->sh_ewald = 1.0e-5; + ic->sh_lj_ewald = -1.0; + ic->dispersion_shift.cpot = -1.0; + ic->repulsion_shift.cpot = -1.0; + } + +private: + //! correction tables + EwaldCorrectionTables coulombTables_; + EwaldCorrectionTables vdwTables_; + + //! coulomb and vdw type specifiers + CoulombInteractionType coulType_; + VanDerWaalsType vdwType_; + InteractionModifiers vdwMod_; +}; + + +/* \brief Utility class to setup forcerec + * + * This helper takes care of handling the neccessary data that are kept + * at various places and in various forms in the forcerec hierarchy such + * that this class can safely be used. + * + * Data is only initialized as necessary for the nonbonded kernel to work! + */ +class ForcerecHelper +{ +public: + ForcerecHelper() + { + fepVals_.sc_alpha = 0.3; + fepVals_.sc_power = 1; + fepVals_.sc_r_power = 6.0; + fepVals_.sc_sigma = 0.3; + fepVals_.sc_sigma_min = 0.3; + fepVals_.bScCoul = true; + } + + //! initialize data structure to construct forcerec + void initForcerec(const gmx_ffparams_t& idef, + CoulombInteractionType coulType, + VanDerWaalsType vdwType, + InteractionModifiers vdwMod) + { + icHelper_.initInteractionConst(coulType, vdwType, vdwMod); + nbfp_ = makeNonBondedParameterLists(idef, false); + t_forcerec frTmp; + ljPmeC6Grid_ = makeLJPmeC6GridCorrectionParameters(idef, frTmp); + } + + void setSoftcoreAlpha(const real scAlpha) { fepVals_.sc_alpha = scAlpha; } + void setSoftcoreCoulomb(const real scCoulomb) { fepVals_.bScCoul = scCoulomb; } + + //! get forcerec data as wanted by the nonbonded kernel + void getForcerec(t_forcerec* fr) + { + fr->ic = std::make_unique(); + + // set data in ic + icHelper_.getInteractionConst(fepVals_, fr->ic.get()); + + // set data in fr + fr->ljpme_c6grid = ljPmeC6Grid_; + fr->nbfp = nbfp_; + fr->shift_vec = { { 0.0, 0.0, 0.0 } }; + fr->rlist = rlist_; + fr->ntype = c_numAtomTypes; + + // simd + fr->use_simd_kernels = GMX_USE_SIMD_KERNELS; + } + +private: + InteractionConstHelper icHelper_; + std::vector ljPmeC6Grid_; + std::vector nbfp_; + t_lambda fepVals_; + real rlist_ = 1.0; +}; + +/*! \brief Utility structure to hold atoms data + * + * A system having 4 interactions with the following perturbation pattern: + * - no perturbation + * - vdw- and coulomb-perturbation + * - coulomb-perturbation only + * - vdw-perturbation only + * + * This is realized by defining 3 different atom types that control + * the vdw-perturbation. The coulomb-perturbation is controlled by directly + * setting the charge of the atoms at the lambda states A/B. + */ +struct AtomData +{ + AtomData() + { + idef.atnr = c_numAtomTypes; + idef.iparams.resize(2 * c_numAtomTypes * c_numAtomTypes); + + // set interaction parameters for different combinations of types + idef.iparams[0].lj = { 0.001458, 1.0062882e-6 }; // 0-0 + idef.iparams[1].lj = { 0.0, 0.0 }; // 0-1 + idef.iparams[2].lj = { 0.001458, 1.0062882e-6 }; // 0-2 + idef.iparams[3].lj = { 0.0, 0.0 }; // 1-0 + idef.iparams[4].lj = { 0.0, 0.0 }; // 1-1 + idef.iparams[5].lj = { 0.0, 0.0 }; // 1-2 + idef.iparams[6].lj = { 0.001458, 1.0062882e-6 }; // 2-0 + idef.iparams[7].lj = { 0.0, 0.0 }; // 2-1 + idef.iparams[8].lj = { 0.001458, 1.0062882e-6 }; // 2-2 + + GMX_ASSERT(chargeA.size() == c_numAtoms, "This test wants 4 atoms"); + GMX_ASSERT(chargeB.size() == c_numAtoms, "This test wants 4 atoms"); + GMX_ASSERT(typeA.size() == c_numAtoms, "This test wants 4 atoms"); + GMX_ASSERT(typeB.size() == c_numAtoms, "This test wants 4 atoms"); + } + + // forcefield parameters + gmx_ffparams_t idef; + + // atom data + std::vector chargeA = { 1.0, -1.0, -1.0, 1.0 }; + std::vector chargeB = { 1.0, 0.0, 0.0, 1.0 }; + std::vector typeA = { 0, 0, 0, 0 }; + std::vector typeB = { 0, 1, 2, 1 }; + // perturbation pattern: {no-pert, vdw- and coul-pert, coul-pert, vdw-pert} + + // neighbourhood information + std::vector iAtoms = { 0 }; + std::vector jAtoms = { 0, 1, 2, 3 }; + std::vector jIndex = { 0, 4 }; + std::vector shift = { 0 }; + std::vector gid = { 0 }; + std::vector exclFep = { 0, 1, 1, 1 }; + + // construct t_nblist + t_nblist getNbList() + { + t_nblist nbl; + nbl.nri = 1; + nbl.nrj = 4; + nbl.iinr = iAtoms; + nbl.jindex = jIndex; + nbl.jjnr = jAtoms; + nbl.shift = shift; + nbl.gid = gid; + nbl.excl_fep = exclFep; + return nbl; + } +}; + +/*! \brief Input structure for nonbonded fep kernel + */ +struct ListInput +{ +public: + //! Function type + int fType = F_LJ; + //! Tolerance for float evaluation + float floatToler = 1e-6; + //! Tolerance for double evaluation + double doubleToler = 1e-8; + //! atom parameters + AtomData atoms; + //! forcerec helper + ForcerecHelper frHelper; + + //! Constructor + ListInput() {} + + /*! \brief Constructor with tolerance + * + * \param[in] ftol Single precision tolerance + * \param[in] dtol Double precision tolerance + */ + ListInput(float ftol, double dtol) + { + floatToler = ftol; + doubleToler = dtol; + } + + /*! \brief Set parameters for nonbonded interaction + * + * \param[in] coulType coulomb type + * \param[in] vdwType vdw type + * \param[in] vdwMod vdw potential modifier + */ + ListInput setInteraction(CoulombInteractionType coulType, VanDerWaalsType vdwType, InteractionModifiers vdwMod) + { + frHelper.initForcerec(atoms.idef, coulType, vdwType, vdwMod); + return *this; + } +}; + +class NonbondedFepTest : + public ::testing::TestWithParam, real, real, bool>> +{ +protected: + PaddedVector x_; + ListInput input_; + real lambda_; + real softcoreAlpha_; + bool softcoreCoulomb_; + TestReferenceData refData_; + TestReferenceChecker checker_; + + NonbondedFepTest() : checker_(refData_.rootChecker()) + { + input_ = std::get<0>(GetParam()); + x_ = std::get<1>(GetParam()); + lambda_ = std::get<2>(GetParam()); + softcoreAlpha_ = std::get<3>(GetParam()); + softcoreCoulomb_ = std::get<4>(GetParam()); + + test::FloatingPointTolerance tolerance( + input_.floatToler, input_.doubleToler, 1.0e-6, 1.0e-12, 10000, 100, false); + checker_.setDefaultTolerance(tolerance); + } + + void testKernel() + { + input_.frHelper.setSoftcoreAlpha(softcoreAlpha_); + input_.frHelper.setSoftcoreCoulomb(softcoreCoulomb_); + + // get forcerec and interaction_const + t_forcerec fr; + input_.frHelper.getForcerec(&fr); + + // t_nblist + t_nblist nbl = input_.atoms.getNbList(); + + // output buffers + OutputQuantities output; + + // lambda vector + int numFepCouplingTerms = static_cast(FreeEnergyPerturbationCouplingType::Count); + std::vector lambdas(numFepCouplingTerms, lambda_); + + // fep kernel data + int doNBFlags = 0; + doNBFlags |= GMX_NONBONDED_DO_FORCE; + doNBFlags |= GMX_NONBONDED_DO_SHIFTFORCE; + doNBFlags |= GMX_NONBONDED_DO_POTENTIAL; + + // force buffers + bool unusedBool = true; // this bool has no effect in the kernel + gmx::ForceWithShiftForces forces(output.f.arrayRefWithPadding(), unusedBool, output.fShift); + + // dummy counter + t_nrnb nrnb; + + // run fep kernel + gmx_nb_free_energy_kernel(nbl, + x_.arrayRefWithPadding().unpaddedArrayRef(), + &forces, + fr, + input_.atoms.chargeA, + input_.atoms.chargeB, + input_.atoms.typeA, + input_.atoms.typeB, + doNBFlags, + lambdas, + output.dvdLambda, + output.energy.energyGroupPairTerms[NonBondedEnergyTerms::CoulombSR], + output.energy.energyGroupPairTerms[NonBondedEnergyTerms::LJSR], + &nrnb); + + checkOutput(&checker_, output); + } +}; + +TEST_P(NonbondedFepTest, testKernel) +{ + testKernel(); +} + +//! configurations to test +std::vector c_interaction = { + { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Cut, VanDerWaalsType::Cut, InteractionModifiers::None) }, + { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Cut, VanDerWaalsType::Cut, InteractionModifiers::PotSwitch) }, + { ListInput(1e-6, 1e-8).setInteraction(CoulombInteractionType::Pme, VanDerWaalsType::Pme, InteractionModifiers::None) } +}; + +//! test parameters +std::vector c_fepLambdas = { 0.0, 0.5, 1.0 }; +std::vector c_softcoreAlphas = { 0.0, 0.3 }; +std::vector c_softcoreCoulomb = { true, false }; + +//! Coordinates for testing +std::vector> c_coordinates = { + { { 1.0, 1.0, 1.0 }, { 1.1, 1.15, 1.2 }, { 0.9, 0.85, 0.8 }, { 1.1, 1.15, 0.8 } } +}; + +INSTANTIATE_TEST_CASE_P(NBInteraction, + NonbondedFepTest, + ::testing::Combine(::testing::ValuesIn(c_interaction), + ::testing::ValuesIn(c_coordinates), + ::testing::ValuesIn(c_fepLambdas), + ::testing::ValuesIn(c_softcoreAlphas), + ::testing::ValuesIn(c_softcoreCoulomb))); + +} // namespace + +} // namespace test + +} // namespace gmx diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_0.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_0.xml new file mode 100644 index 0000000000..0f008000b9 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_0.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_1.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_1.xml new file mode 100644 index 0000000000..0f008000b9 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_1.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213058 + -111.63140175473714 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + -94.898901947422004 + -142.3483529211328 + -189.79780389484378 + + + 94.898901947421891 + 142.34835292113289 + 189.79780389484378 + + + 260.95857104646768 + 391.4378565697009 + -521.9171420929348 + + + + + -260.95857104646757 + -391.43785656970101 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_10.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_10.xml new file mode 100644 index 0000000000..516db0536f --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_10.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071043 + 76.897537343641645 + 200.86758822144873 + -0.73574306288264069 + + 4 + + -94.898901947422047 + -142.34835292113266 + 521.91714209293491 + + + 0 + 0 + 0 + + + -83.029834549522803 + -124.54475182428425 + -166.05966909904561 + + + 177.92873649694485 + 266.89310474541691 + -355.8574729938893 + + + + + -94.898901947422047 + -142.34835292113266 + 521.91714209293491 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_11.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_11.xml new file mode 100644 index 0000000000..4bf47267e7 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_11.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071043 + 76.897537343641645 + 188.52893909837877 + -0.86321750690201693 + + 4 + + -94.898901947422047 + -142.34835292113266 + 521.91714209293491 + + + 0 + 0 + 0 + + + -83.029834549522803 + -124.54475182428425 + -166.05966909904561 + + + 177.92873649694485 + 266.89310474541691 + -355.8574729938893 + + + + + -94.898901947422047 + -142.34835292113266 + 521.91714209293491 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_12.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_12.xml new file mode 100644 index 0000000000..b5fed0eb0e --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_12.xml @@ -0,0 +1,38 @@ + + + + 8.1515314473352767 + -111.63140175473714 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -251.93068947881358 + -377.89603421822011 + 503.86137895762681 + + + -103.926783515076 + -155.89017527261376 + -207.85356703015177 + + + 103.92678351507588 + 155.89017527261387 + 207.85356703015177 + + + 251.93068947881369 + 377.89603421822 + -503.86137895762681 + + + + + -251.93068947881358 + -377.89603421822011 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_13.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_13.xml new file mode 100644 index 0000000000..b5fed0eb0e --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_13.xml @@ -0,0 +1,38 @@ + + + + 8.1515314473352767 + -111.63140175473714 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -251.93068947881358 + -377.89603421822011 + 503.86137895762681 + + + -103.926783515076 + -155.89017527261376 + -207.85356703015177 + + + 103.92678351507588 + 155.89017527261387 + 207.85356703015177 + + + 251.93068947881369 + 377.89603421822 + -503.86137895762681 + + + + + -251.93068947881358 + -377.89603421822011 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_14.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_14.xml new file mode 100644 index 0000000000..95992cfe54 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_14.xml @@ -0,0 +1,38 @@ + + + + 8.1515314473352838 + -111.63140175473714 + 179.13707363564816 + -15.697835624983551 + + 4 + + -251.93068947881363 + -377.89603421822017 + 503.86137895762693 + + + -103.92678351507598 + -155.89017527261373 + -207.85356703015174 + + + 103.92678351507587 + 155.89017527261385 + 207.85356703015174 + + + 251.93068947881375 + 377.89603421822005 + -503.86137895762693 + + + + + -251.93068947881363 + -377.89603421822017 + 503.86137895762693 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_15.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_15.xml new file mode 100644 index 0000000000..3baedd8136 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_15.xml @@ -0,0 +1,38 @@ + + + + 8.1515314473352838 + -111.63140175473714 + 188.52893909837877 + -15.15135030534281 + + 4 + + -251.93068947881363 + -377.89603421822017 + 503.86137895762693 + + + -103.92678351507598 + -155.89017527261373 + -207.85356703015174 + + + 103.92678351507587 + 155.89017527261385 + 207.85356703015174 + + + 251.93068947881375 + 377.89603421822005 + -503.86137895762693 + + + + + -251.93068947881363 + -377.89603421822017 + 503.86137895762693 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_16.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_16.xml new file mode 100644 index 0000000000..51292d93a7 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_16.xml @@ -0,0 +1,38 @@ + + + + 5.4343542982235178 + -17.366932205547741 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -177.92873649694485 + -266.89310474541685 + 503.86137895762681 + + + -51.963391757537998 + -77.94508763630688 + -103.92678351507588 + + + 14.962415266603566 + 22.443622899905357 + 29.924830533207132 + + + 214.92971298787927 + 322.39456948181839 + -429.85942597575803 + + + + + -177.92873649694485 + -266.89310474541685 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_17.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_17.xml new file mode 100644 index 0000000000..51292d93a7 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_17.xml @@ -0,0 +1,38 @@ + + + + 5.4343542982235178 + -17.366932205547741 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -177.92873649694485 + -266.89310474541685 + 503.86137895762681 + + + -51.963391757537998 + -77.94508763630688 + -103.92678351507588 + + + 14.962415266603566 + 22.443622899905357 + 29.924830533207132 + + + 214.92971298787927 + 322.39456948181839 + -429.85942597575803 + + + + + -177.92873649694485 + -266.89310474541685 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_18.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_18.xml new file mode 100644 index 0000000000..a80b81ecd8 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_18.xml @@ -0,0 +1,38 @@ + + + + 3.761435515884914 + -20.022624722133244 + 187.81393532738895 + -4.1916248207515459 + + 4 + + -111.57199247569103 + -167.35798871353634 + 367.76618196621394 + + + -51.11796452031161 + -76.676946780467304 + -102.23592904062311 + + + 14.962415266603525 + 22.443622899905296 + 29.92483053320705 + + + 147.72754172939912 + 221.59131259409835 + -295.4550834587979 + + + + + -111.57199247569103 + -167.35798871353634 + 367.76618196621394 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_19.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_19.xml new file mode 100644 index 0000000000..6f1a0969dc --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_19.xml @@ -0,0 +1,38 @@ + + + + 3.8186569219444455 + -17.366932205547741 + 188.52893909837877 + -4.2823914414719937 + + 4 + + -135.5995394305331 + -203.39930914579941 + 503.86137895762693 + + + -73.127990290743867 + -109.69198543611563 + -146.25598058148756 + + + 14.962415266603525 + 22.443622899905296 + 29.92483053320705 + + + 193.76511445467344 + 290.64767168200973 + -387.53022890934642 + + + + + -135.5995394305331 + -203.39930914579941 + 503.86137895762693 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_2.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_2.xml new file mode 100644 index 0000000000..e58373ac36 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_2.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213129 + -111.63140175473714 + 179.13707363564816 + -17.725275114526866 + + 4 + + -260.95857104646763 + -391.43785656970118 + 521.91714209293491 + + + -94.898901947421962 + -142.34835292113274 + -189.79780389484372 + + + 94.898901947421862 + 142.34835292113286 + 189.79780389484372 + + + 260.95857104646774 + 391.43785656970107 + -521.91714209293491 + + + + + -260.95857104646763 + -391.43785656970118 + 521.91714209293491 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_20.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_20.xml new file mode 100644 index 0000000000..d050e9f1e2 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_20.xml @@ -0,0 +1,38 @@ + + + + 2.7171771491117589 + 76.897537343641645 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -103.9267835150761 + -155.89017527261367 + 503.86137895762681 + + + 0 + 0 + 0 + + + -74.001952981868754 + -111.00292947280317 + -148.00390596373751 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -103.9267835150761 + -155.89017527261367 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_21.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_21.xml new file mode 100644 index 0000000000..d050e9f1e2 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_21.xml @@ -0,0 +1,38 @@ + + + + 2.7171771491117589 + 76.897537343641645 + 188.52893909837877 + -5.4343542982235178 + + 4 + + -103.9267835150761 + -155.89017527261367 + 503.86137895762681 + + + 0 + 0 + 0 + + + -74.001952981868754 + -111.00292947280317 + -148.00390596373751 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -103.9267835150761 + -155.89017527261367 + 503.86137895762681 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_22.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_22.xml new file mode 100644 index 0000000000..d054f7eb8f --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_22.xml @@ -0,0 +1,38 @@ + + + + 2.7171771491117611 + 76.897537343641645 + 200.86758822144873 + -0.62492893998153254 + + 4 + + -103.92678351507604 + -155.89017527261365 + 503.86137895762693 + + + 0 + 0 + 0 + + + -74.001952981868811 + -111.00292947280326 + -148.00390596373762 + + + 177.92873649694485 + 266.89310474541691 + -355.8574729938893 + + + + + -103.92678351507604 + -155.89017527261365 + 503.86137895762693 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_23.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_23.xml new file mode 100644 index 0000000000..d0ca51c647 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_23.xml @@ -0,0 +1,38 @@ + + + + 2.7171771491117611 + 76.897537343641645 + 188.52893909837877 + -0.73424360351625861 + + 4 + + -103.92678351507604 + -155.89017527261365 + 503.86137895762693 + + + 0 + 0 + 0 + + + -74.001952981868811 + -111.00292947280326 + -148.00390596373762 + + + 177.92873649694485 + 266.89310474541691 + -355.8574729938893 + + + + + -103.92678351507604 + -155.89017527261365 + 503.86137895762693 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml new file mode 100644 index 0000000000..47ea9c0230 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml @@ -0,0 +1,38 @@ + + + + 11.244864181870648 + -91.43161122279804 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -209.02699861275136 + -313.54049791912666 + 418.05399722550226 + + + -40.828136036689216 + -61.242204055033739 + -81.656272073378346 + + + 40.828136036689173 + 61.242204055033781 + 81.656272073378346 + + + 209.02699861275138 + 313.54049791912661 + -418.05399722550226 + + + + + -209.02699861275136 + -313.54049791912666 + 418.05399722550226 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml new file mode 100644 index 0000000000..47ea9c0230 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml @@ -0,0 +1,38 @@ + + + + 11.244864181870648 + -91.43161122279804 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -209.02699861275136 + -313.54049791912666 + 418.05399722550226 + + + -40.828136036689216 + -61.242204055033739 + -81.656272073378346 + + + 40.828136036689173 + 61.242204055033781 + 81.656272073378346 + + + 209.02699861275138 + 313.54049791912661 + -418.05399722550226 + + + + + -209.02699861275136 + -313.54049791912666 + 418.05399722550226 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml new file mode 100644 index 0000000000..6f31f86b81 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml @@ -0,0 +1,38 @@ + + + + 11.244864181870655 + -91.43161122279804 + 51.055517365549605 + -18.644737807620768 + + 4 + + -209.02699861275141 + -313.54049791912678 + 418.05399722550248 + + + -40.828136036689187 + -61.242204055033682 + -81.656272073378275 + + + 40.828136036689138 + 61.242204055033731 + 81.656272073378275 + + + 209.02699861275147 + 313.54049791912672 + -418.05399722550248 + + + + + -209.02699861275141 + -313.54049791912678 + 418.05399722550248 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml new file mode 100644 index 0000000000..02025451ab --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml @@ -0,0 +1,38 @@ + + + + 11.244864181870655 + -91.43161122279804 + 60.44738282828024 + -18.031583913092721 + + 4 + + -209.02699861275141 + -313.54049791912678 + 418.05399722550248 + + + -40.828136036689187 + -61.242204055033682 + -81.656272073378275 + + + 40.828136036689138 + 61.242204055033731 + 81.656272073378275 + + + 209.02699861275147 + 313.54049791912672 + -418.05399722550248 + + + + + -209.02699861275141 + -313.54049791912678 + 418.05399722550248 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml new file mode 100644 index 0000000000..4b877de28d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml @@ -0,0 +1,38 @@ + + + + 7.6802835669165956 + -61.20791980865792 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -124.92756732472033 + -187.39135098708019 + 418.05399722550231 + + + -20.414068018344608 + -30.621102027516869 + -40.828136036689173 + + + -21.635647625670902 + -32.453471438506362 + -43.271295251341805 + + + 166.97728296873584 + 250.46592445310341 + -333.95456593747133 + + + + + -124.92756732472033 + -187.39135098708019 + 418.05399722550231 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml new file mode 100644 index 0000000000..4b877de28d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml @@ -0,0 +1,38 @@ + + + + 7.6802835669165956 + -61.20791980865792 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -124.92756732472033 + -187.39135098708019 + 418.05399722550231 + + + -20.414068018344608 + -30.621102027516869 + -40.828136036689173 + + + -21.635647625670902 + -32.453471438506362 + -43.271295251341805 + + + 166.97728296873584 + 250.46592445310341 + -333.95456593747133 + + + + + -124.92756732472033 + -187.39135098708019 + 418.05399722550231 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_3.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_3.xml new file mode 100644 index 0000000000..a87e13a017 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_3.xml @@ -0,0 +1,38 @@ + + + + 9.3145478052213129 + -111.63140175473714 + 188.52893909837877 + -17.112121219998826 + + 4 + + -260.95857104646763 + -391.43785656970118 + 521.91714209293491 + + + -94.898901947421962 + -142.34835292113274 + -189.79780389484372 + + + 94.898901947421862 + 142.34835292113286 + 189.79780389484372 + + + 260.95857104646774 + 391.43785656970107 + -521.91714209293491 + + + + + -260.95857104646763 + -391.43785656970118 + 521.91714209293491 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml new file mode 100644 index 0000000000..a91ddbd94f --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml @@ -0,0 +1,38 @@ + + + + 5.7877856110730166 + -63.863612325243423 + 59.732379057290416 + -5.7498617329574744 + + 4 + + -53.906398242222338 + -80.859597363333336 + 281.95880023408944 + + + -21.900853311740317 + -32.851279967610424 + -43.801706623480584 + + + -21.635647625670948 + -32.453471438506433 + -43.271295251341897 + + + 97.442899179633599 + 146.16434876945019 + -194.88579835926697 + + + + + -53.906398242222338 + -80.859597363333336 + 281.95880023408944 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml new file mode 100644 index 0000000000..dddf605d99 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml @@ -0,0 +1,38 @@ + + + + 5.853205445506128 + -61.20791980865792 + 60.44738282828024 + -5.8511380489996379 + + 4 + + -78.08967666351046 + -117.13451499526545 + 418.05399722550243 + + + -43.833013348949535 + -65.749520023424211 + -87.666026697898971 + + + -21.635647625670948 + -32.453471438506433 + -43.271295251341897 + + + 143.55833763813095 + 215.3375064571961 + -287.11667527626156 + + + + + -78.08967666351046 + -117.13451499526545 + 418.05399722550243 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml new file mode 100644 index 0000000000..60b2660c74 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625441 + -30.9842283945178 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -40.828136036689301 + -61.242204055033611 + 418.05399722550226 + + + 0 + 0 + 0 + + + -84.099431288030971 + -126.14914693204652 + -168.19886257606194 + + + 124.92756732472027 + 187.39135098708013 + -249.85513464944029 + + + + + -40.828136036689301 + -61.242204055033611 + 418.05399722550226 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml new file mode 100644 index 0000000000..60b2660c74 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625441 + -30.9842283945178 + 60.44738282828024 + -7.1291612299081022 + + 4 + + -40.828136036689301 + -61.242204055033611 + 418.05399722550226 + + + 0 + 0 + 0 + + + -84.099431288030971 + -126.14914693204652 + -168.19886257606194 + + + 124.92756732472027 + 187.39135098708013 + -249.85513464944029 + + + + + -40.828136036689301 + -61.242204055033611 + 418.05399722550226 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml new file mode 100644 index 0000000000..1396356606 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625468 + -30.9842283945178 + 72.786031951350168 + -1.6552057559765398 + + 4 + + -40.828136036689301 + -61.242204055033611 + 418.05399722550243 + + + 0 + 0 + 0 + + + -84.099431288031028 + -126.14914693204661 + -168.19886257606206 + + + 124.92756732472033 + 187.39135098708022 + -249.85513464944037 + + + + + -40.828136036689301 + -61.242204055033611 + 418.05399722550243 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml new file mode 100644 index 0000000000..566fe07a5e --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml @@ -0,0 +1,38 @@ + + + + 4.1157029519625468 + -30.9842283945178 + 60.44738282828024 + -1.7826801999959161 + + 4 + + -40.828136036689301 + -61.242204055033611 + 418.05399722550243 + + + 0 + 0 + 0 + + + -84.099431288031028 + -126.14914693204661 + -168.19886257606206 + + + 124.92756732472033 + 187.39135098708022 + -249.85513464944037 + + + + + -40.828136036689301 + -61.242204055033611 + 418.05399722550243 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_4.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_4.xml new file mode 100644 index 0000000000..8ff39ee288 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_4.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -17.366932205547741 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + -47.449450973711002 + -71.1741764605664 + -94.898901947421891 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 219.44365377170627 + 329.16548065755893 + -438.88730754341202 + + + + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_5.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_5.xml new file mode 100644 index 0000000000..8ff39ee288 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_5.xml @@ -0,0 +1,38 @@ + + + + 6.2096985368142033 + -17.366932205547741 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + -47.449450973711002 + -71.1741764605664 + -94.898901947421891 + + + 5.9345336989495747 + 8.9018005484243652 + 11.869067397899149 + + + 219.44365377170627 + 329.16548065755893 + -438.88730754341202 + + + + + -177.92873649694485 + -266.89310474541691 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_6.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_6.xml new file mode 100644 index 0000000000..08a0677091 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_6.xml @@ -0,0 +1,38 @@ + + + + 4.3172005809706242 + -20.022624722133244 + 187.81393532738895 + -4.8303990398635737 + + 4 + + -106.90756741444682 + -160.36135112167005 + 385.82194510152198 + + + -48.936236267106707 + -73.404354400659955 + -97.872472534213301 + + + 5.9345336989495294 + 8.9018005484242977 + 11.869067397899059 + + + 149.909269982604 + 224.8639049739057 + -299.81853996520772 + + + + + -106.90756741444682 + -160.36135112167005 + 385.82194510152198 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_7.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_7.xml new file mode 100644 index 0000000000..bbf4351b90 --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_7.xml @@ -0,0 +1,38 @@ + + + + 4.3826204154037347 + -17.366932205547741 + 188.52893909837877 + -4.9316753559057389 + + 4 + + -131.09084583573497 + -196.63626875360214 + 521.91714209293491 + + + -70.868396304315922 + -106.30259445647374 + -141.7367926086317 + + + 5.9345336989495294 + 8.9018005484242977 + 11.869067397899059 + + + 196.02470844110135 + 294.03706266165159 + -392.04941688220231 + + + + + -131.09084583573497 + -196.63626875360214 + 521.91714209293491 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_8.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_8.xml new file mode 100644 index 0000000000..b88870b03d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_8.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071016 + 76.897537343641645 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + 0 + 0 + 0 + + + -83.029834549522747 + -124.54475182428416 + -166.05966909904549 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + diff --git a/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_9.xml b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_9.xml new file mode 100644 index 0000000000..b88870b03d --- /dev/null +++ b/src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_9.xml @@ -0,0 +1,38 @@ + + + + 3.1048492684071016 + 76.897537343641645 + 188.52893909837877 + -6.2096985368142033 + + 4 + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + + 0 + 0 + 0 + + + -83.029834549522747 + -124.54475182428416 + -166.05966909904549 + + + 177.92873649694485 + 266.89310474541685 + -355.8574729938893 + + + + + -94.898901947422104 + -142.34835292113269 + 521.9171420929348 + + +