[RFC] Change nonbonded-fep-test reference data to analytical Ewald
authorMagnus Lundborg <magnus.lundborg@scilifelab.se>
Fri, 17 Sep 2021 07:20:43 +0000 (09:20 +0200)
committerSzilárd Páll <pall.szilard@gmail.com>
Mon, 27 Sep 2021 18:01:17 +0000 (18:01 +0000)
commit7afd3ea76d5d3610cfa49dfab3dc802ac4d2a007
treee7df462c05995f1b26ebfe47773deeec7721599c
parent908c7ff435e8acbb954b98ad5db5fc528556559e
[RFC] Change nonbonded-fep-test reference data to analytical Ewald

The nonbonded-fep-test reference data for Ewald type interactions
was generated using tabulated interactions. There have a max error
of 0.1*ewald_trol=1e-6. In preparation for the switch to analytical
corrections, the reference data is now generated with analytical
corrections. The required a tolerance in double precision of 1e-6.
13 files changed:
src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_24.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_25.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_26.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_27.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_28.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_29.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_30.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_31.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_32.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_33.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_34.xml
src/gromacs/gmxlib/nonbonded/tests/refdata/NBInteraction_NonbondedFepTest_testKernel_35.xml