From 32c8fcc1dcd614881c5ccb141cad7f21b660c347 Mon Sep 17 00:00:00 2001
From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Thu, 21 Oct 2021 09:11:40 +0000
Subject: [PATCH] Refactor PME tests for better usability

Now there is a human-understandable name for the tests, and (where
possible) the input for each test is declarative rather than
procedural.
---
 src/gromacs/ewald/tests/pmegathertest.cpp     | 396 +++++++++---------
 src/gromacs/ewald/tests/pmesolvetest.cpp      | 183 ++++----
 .../ewald/tests/pmesplinespreadtest.cpp       | 258 ++++++------
 src/gromacs/ewald/tests/pmetestcommon.cpp     |  35 +-
 src/gromacs/ewald/tests/pmetestcommon.h       |  15 +-
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...s_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   0
 ..._15_11_gridvalues_first_system_1_atom.xml} |   0
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   0
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   0
 ..._12_14_gridvalues_first_system_1_atom.xml} |   0
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   0
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   0
 ..._15_11_gridvalues_first_system_1_atom.xml} |   2 +-
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   0
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   0
 ..._12_14_gridvalues_first_system_1_atom.xml} |   2 +-
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   0
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   2 +-
 ..._15_11_gridvalues_first_system_1_atom.xml} |   0
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   2 +-
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   2 +-
 ..._12_14_gridvalues_first_system_1_atom.xml} |   0
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   2 +-
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   0
 ..._15_11_gridvalues_first_system_1_atom.xml} |   0
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   0
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   0
 ..._12_14_gridvalues_first_system_1_atom.xml} |   0
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   0
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   0
 ..._15_11_gridvalues_first_system_1_atom.xml} |   4 +-
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   0
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   0
 ..._12_14_gridvalues_first_system_1_atom.xml} |   4 +-
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   0
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...5_11_gridvalues_first_system_13_atoms.xml} |   0
 ..._15_11_gridvalues_first_system_1_atom.xml} |   0
 ...15_11_gridvalues_first_system_2_atoms.xml} |   0
 ..._11_gridvalues_second_system_13_atoms.xml} |   0
 ...15_11_gridvalues_second_system_1_atom.xml} |   2 +-
 ...5_11_gridvalues_second_system_2_atoms.xml} |   0
 ...2_14_gridvalues_first_system_13_atoms.xml} |   0
 ..._12_14_gridvalues_first_system_1_atom.xml} |   0
 ...12_14_gridvalues_first_system_2_atoms.xml} |   0
 ..._14_gridvalues_second_system_13_atoms.xml} |   0
 ...12_14_gridvalues_second_system_1_atom.xml} |   2 +-
 ...2_14_gridvalues_second_system_2_atoms.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} |   0
 ...ps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} |   0
 ...order_3_grid_16_12_14_system_13_atoms.xml} |   0
 ...t_order_3_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_3_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_3_grid_19_17_11_system_13_atoms.xml} |   0
 ...t_order_3_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_3_grid_19_17_11_system_2_atoms.xml} |   0
 ...order_4_grid_16_12_14_system_13_atoms.xml} |   0
 ...t_order_4_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_4_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_4_grid_19_17_11_system_13_atoms.xml} |   0
 ...t_order_4_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_4_grid_19_17_11_system_2_atoms.xml} |   0
 ...order_5_grid_16_12_14_system_13_atoms.xml} |   0
 ...t_order_5_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_5_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_5_grid_19_17_11_system_13_atoms.xml} |   0
 ...t_order_5_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_5_grid_19_17_11_system_2_atoms.xml} |   0
 ...order_3_grid_16_12_14_system_13_atoms.xml} |   0
 ...c_order_3_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_3_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_3_grid_19_17_11_system_13_atoms.xml} |   0
 ...c_order_3_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_3_grid_19_17_11_system_2_atoms.xml} |   0
 ...order_4_grid_16_12_14_system_13_atoms.xml} |   0
 ...c_order_4_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_4_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_4_grid_19_17_11_system_13_atoms.xml} |   0
 ...c_order_4_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_4_grid_19_17_11_system_2_atoms.xml} |   0
 ...order_5_grid_16_12_14_system_13_atoms.xml} |   0
 ...c_order_5_grid_16_12_14_system_1_atom.xml} |   0
 ..._order_5_grid_16_12_14_system_2_atoms.xml} |   0
 ...order_5_grid_19_17_11_system_13_atoms.xml} |   0
 ...c_order_5_grid_19_17_11_system_1_atom.xml} |   0
 ..._order_5_grid_19_17_11_system_2_atoms.xml} |   0
 161 files changed, 479 insertions(+), 432 deletions(-)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_1.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_3.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_5.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_7.xml => PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_9.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_10.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_11.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_12.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_13.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_15.xml => PmeDiffEps_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_2.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_3.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_4.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_5.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_6.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_7.xml => PmeDiffEwaldLJ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_0.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_1.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_2.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_3.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_4.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml => PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_8.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_6.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_7.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_11.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_9.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_10.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_2.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_0.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_1.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_5.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_3.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_4.xml => Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_20.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_18.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_19.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_23.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_21.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_22.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_14.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_12.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_13.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_17.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_15.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_16.xml => Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_32.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (97%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_30.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_31.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_35.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_33.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_34.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_26.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (97%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_24.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_25.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_29.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_27.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_28.xml => Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_44.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_42.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_43.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_47.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_45.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_46.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_38.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_36.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_37.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_41.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_39.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_40.xml => Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_56.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_54.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml} (73%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_55.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_59.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_57.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_58.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_50.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_48.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml} (73%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_49.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_53.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_51.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_52.xml => Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_68.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_66.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_67.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_71.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_69.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_70.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_62.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_60.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_61.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_65.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_63.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml} (86%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeGatherTest_ReproducesOutputs_64.xml => Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_0.xml => Pme_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_1.xml => Pme_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_2.xml => Pme_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_3.xml => Pme_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_4.xml => Pme_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_5.xml => Pme_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_6.xml => Pme_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_7.xml => Pme_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_8.xml => Pme_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_9.xml => Pme_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_10.xml => Pme_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_11.xml => Pme_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_12.xml => Pme_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_13.xml => Pme_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_14.xml => Pme_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput_PmeSolveTest_ReproducesOutputs_15.xml => Pme_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_method_LJ.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_0.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_0.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_0.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_1.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_1.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_1.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_3_grid_19_17_11_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_2.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_2.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_2.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_3.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_3.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_3.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_4_grid_19_17_11_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_4.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_4.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_4.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_5.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_5.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_5.xml => Pme_SplineAndSpreadTest_WorksWith_box_rect_order_5_grid_19_17_11_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_6.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_6.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_6.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_7.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_7.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_7.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_3_grid_19_17_11_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_8.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_8.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_8.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_9.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_9.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_9.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_4_grid_19_17_11_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_16_12_14_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_16_12_14_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_16_12_14_system_2_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_11.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_19_17_11_system_13_atoms.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput1_PmeSplineAndSpreadTest_ReproducesOutputs_11.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_19_17_11_system_1_atom.xml} (100%)
 rename src/gromacs/ewald/tests/refdata/{SaneInput2_PmeSplineAndSpreadTest_ReproducesOutputs_11.xml => Pme_SplineAndSpreadTest_WorksWith_box_tric_order_5_grid_19_17_11_system_2_atoms.xml} (100%)

diff --git a/src/gromacs/ewald/tests/pmegathertest.cpp b/src/gromacs/ewald/tests/pmegathertest.cpp
index 444ff904cf..f3921e005b 100644
--- a/src/gromacs/ewald/tests/pmegathertest.cpp
+++ b/src/gromacs/ewald/tests/pmegathertest.cpp
@@ -37,6 +37,7 @@
  * Implements PME force gathering tests.
  *
  * \author Aleksei Iupinov <a.yupinov@gmail.com>
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
  * \ingroup module_ewald
  */
 
@@ -62,111 +63,118 @@ namespace test
 namespace
 {
 
-/* Valid input instances */
-
-//! A couple of valid inputs for boxes.
-std::vector<Matrix3x3> const c_sampleBoxes{
-    // normal box
-    Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
-    // triclinic box
-    Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
-};
-
 //! A couple of valid inputs for grid sizes
-std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
-//! Random charges
-std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
-                                             4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
-                                             2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
-
-//! All the input atom gridline indices
-std::vector<IVec> const c_sampleGridLineIndicesFull{
-    IVec{ 4, 2, 6 }, IVec{ 1, 4, 10 }, IVec{ 0, 6, 6 }, IVec{ 0, 1, 4 }, IVec{ 6, 3, 0 },
-    IVec{ 7, 2, 2 }, IVec{ 8, 3, 1 },  IVec{ 4, 0, 3 }, IVec{ 0, 0, 0 }, IVec{ 8, 5, 8 },
-    IVec{ 4, 4, 2 }, IVec{ 7, 1, 7 },  IVec{ 8, 5, 5 }, IVec{ 2, 6, 5 }, IVec{ 1, 6, 2 },
-    IVec{ 7, 1, 8 }, IVec{ 3, 5, 1 },
-};
+std::vector<IVec> const c_inputGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
 
-// Spline values/derivatives below are also generated randomly, so they are bogus,
-// but that should not affect the reproducibility, which we're after
-
-//! A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
-std::vector<real> const c_sampleSplineValuesFull{
-    0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F,  0.44F, 0.38F, 0.32F, 0.36F, 0.27F,
-    0.11F, 0.17F, 0.94F, 0.07F, 0.9F,  0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F,
-    0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F,  0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F,
-    0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F,  0.68F, 0.19F, 0.1F,  0.77F, 0.2F,
-    0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F,  0.93F, 0.57F, 0.94F, 0.88F, 0.75F,
-    0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F,
-    0.02F, 0.92F, 0.8F,  0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F,
-    0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
-    0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F,
-    0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F,  0.42F,
-    0.95F, 0.69F, 0.58F, 0.29F, 0.1F,  0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F,
-    0.71F, 0.52F, 0.19F, 0.69F, 0.5F,  0.59F, 0.05F, 0.74F, 0.11F, 0.4F,  0.81F, 0.24F, 0.53F,
-    0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F,  0.71F, 0.36F, 0.67F, 0.6F,  0.94F,
-    0.69F, 0.19F, 0.58F, 0.68F, 0.5F,  0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F,  0.76F,
-    0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F,  0.79F, 0.83F,
-    0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F,  0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
-    0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F,  0.17F, 0.39F, 0.69F, 0.0F,  0.86F,
-    0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F,
-    0.69F, 0.18F, 0.46F, 0.6F,  0.69F, 0.23F, 0.34F, 0.3F,  0.64F, 0.34F, 0.6F,  0.99F, 0.69F,
-    0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F,  0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F,
-    0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F,  0.46F, 0.34F, 0.4F,
-    0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F,
-    0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F,  0.77F, 0.08F, 0.09F,
-    0.3F,  0.0F,  0.6F,  0.99F, 0.69F,
+//! A structure for all the spline data which depends in size both on the PME order and atom count
+struct SplineData
+{
+    //! Spline values
+    SplineParamsVector splineValues;
+    //! Spline derivatives
+    SplineParamsVector splineDerivatives;
 };
 
-//! A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
-std::vector<real> const c_sampleSplineDerivativesFull{
-    0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F,
-    0.5F,  0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F,
-    0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F,
-    0.97F, 0.31F, 0.7F,  0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F,  0.57F, 0.65F, 0.87F, 0.99F,
-    0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F,
-    0.17F, 0.53F, 0.54F, 0.18F, 0.8F,  0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F,  0.87F,
-    0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F,
-    0.59F, 0.33F, 0.2F,  0.49F, 0.41F, 0.25F, 0.4F,  0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
-    0.14F, 0.8F,  0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F,
-    0.2F,  0.03F, 0.33F, 0.87F, 0.38F, 0,     0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F,
-    0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F,
-    0.62F, 0.1F,  0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F,
-    0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F,  0.06F, 0.06F, 0.39F,
-    0.29F, 0.04F, 0.03F, 0.1F,  0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F,  0.66F, 0.23F, 0.11F,
-    0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F,
-    0.48F, 0.37F, 0.93F, 0.5F,  0.2F,  0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
-    0.79F, 0.44F, 0.11F, 0.6F,  0.64F, 0.05F, 0.96F, 0.3F,  0.45F, 0.47F, 0.42F, 0.74F, 0.91F,
-    0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F,  0.88F, 0.5F,  0.65F, 0.48F, 0.15F, 0.0F,  0.41F,
-    0.67F, 0.4F,  0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F,
-    0.9F,  0.06F, 0.55F, 0.6F,  0.13F, 0.38F, 0.93F, 0.5F,  0.92F, 0.96F, 0.82F, 0.0F,  0.04F,
-    0.9F,  0.55F, 0.97F, 1.0F,  0.23F, 0.46F, 0.52F, 0.49F, 0.0F,  0.32F, 0.16F, 0.4F,  0.62F,
-    0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F,
-    0.94F, 0.33F, 0.7F,  0.57F, 0.5F,  0.84F, 0.7F,  0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F,
-    0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
-};
+//! Return synthetic spline data to gather
+SplineData getSplineData(const int pmeOrder, const int atomCount)
+{
+    // Spline values/derivatives below are also generated randomly, so
+    // they are bogus, but that should not affect the reproducibility,
+    // which is what we're after.
+
+    //! A lot of random input spline values - should have at least (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 13) values
+    static const std::vector<real> s_sampleSplineValuesFull{
+        0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F,  0.44F, 0.38F, 0.32F, 0.36F, 0.27F,
+        0.11F, 0.17F, 0.94F, 0.07F, 0.9F,  0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F,
+        0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F,  0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F,
+        0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F,  0.68F, 0.19F, 0.1F,  0.77F, 0.2F,
+        0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F,  0.93F, 0.57F, 0.94F, 0.88F, 0.75F,
+        0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F,
+        0.02F, 0.92F, 0.8F,  0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F,
+        0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
+        0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F,
+        0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F,  0.42F,
+        0.95F, 0.69F, 0.58F, 0.29F, 0.1F,  0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F,
+        0.71F, 0.52F, 0.19F, 0.69F, 0.5F,  0.59F, 0.05F, 0.74F, 0.11F, 0.4F,  0.81F, 0.24F, 0.53F,
+        0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F,  0.71F, 0.36F, 0.67F, 0.6F,  0.94F,
+        0.69F, 0.19F, 0.58F, 0.68F, 0.5F,  0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F,  0.76F,
+        0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F,  0.79F, 0.83F,
+        0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F,  0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
+        0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F,  0.17F, 0.39F, 0.69F, 0.0F,  0.86F,
+        0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F,
+        0.69F, 0.18F, 0.46F, 0.6F,  0.69F, 0.23F, 0.34F, 0.3F,  0.64F, 0.34F, 0.6F,  0.99F, 0.69F,
+        0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F,  0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F,
+        0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F,  0.46F, 0.34F, 0.4F,
+        0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F,
+        0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F,  0.77F, 0.08F, 0.09F,
+        0.3F,  0.0F,  0.6F,  0.99F, 0.69F,
+    };
+
+    //! A lot of random input spline derivatives - should have at least (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 13) values
+    static const std::vector<real> s_sampleSplineDerivativesFull{
+        0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F,
+        0.5F,  0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F,
+        0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F,
+        0.97F, 0.31F, 0.7F,  0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F,  0.57F, 0.65F, 0.87F, 0.99F,
+        0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F,
+        0.17F, 0.53F, 0.54F, 0.18F, 0.8F,  0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F,  0.87F,
+        0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F,
+        0.59F, 0.33F, 0.2F,  0.49F, 0.41F, 0.25F, 0.4F,  0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
+        0.14F, 0.8F,  0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F,
+        0.2F,  0.03F, 0.33F, 0.87F, 0.38F, 0,     0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F,
+        0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F,
+        0.62F, 0.1F,  0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F,
+        0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F,  0.06F, 0.06F, 0.39F,
+        0.29F, 0.04F, 0.03F, 0.1F,  0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F,  0.66F, 0.23F, 0.11F,
+        0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F,
+        0.48F, 0.37F, 0.93F, 0.5F,  0.2F,  0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
+        0.79F, 0.44F, 0.11F, 0.6F,  0.64F, 0.05F, 0.96F, 0.3F,  0.45F, 0.47F, 0.42F, 0.74F, 0.91F,
+        0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F,  0.88F, 0.5F,  0.65F, 0.48F, 0.15F, 0.0F,  0.41F,
+        0.67F, 0.4F,  0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F,
+        0.9F,  0.06F, 0.55F, 0.6F,  0.13F, 0.38F, 0.93F, 0.5F,  0.92F, 0.96F, 0.82F, 0.0F,  0.04F,
+        0.9F,  0.55F, 0.97F, 1.0F,  0.23F, 0.46F, 0.52F, 0.49F, 0.0F,  0.32F, 0.16F, 0.4F,  0.62F,
+        0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F,
+        0.94F, 0.33F, 0.7F,  0.57F, 0.5F,  0.84F, 0.7F,  0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F,
+        0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
+    };
+
+    SplineData splineData;
+    const int  dimSize = atomCount * pmeOrder;
+    for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
+    {
+        splineData.splineValues[dimIndex] =
+                SplineParamsDimVector(s_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
+        splineData.splineDerivatives[dimIndex] =
+                SplineParamsDimVector(s_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
+    }
+    return splineData;
+}
 
-//! 2 c_sample grids - only non-zero values have to be listed
-std::vector<SparseRealGridValuesInput> const c_sampleGrids{ SparseRealGridValuesInput{
-                                                                    { IVec{ 0, 0, 0 }, 3.5F },
-                                                                    { IVec{ 7, 0, 0 }, -2.5F },
-                                                                    { IVec{ 3, 5, 7 }, -0.006F },
-                                                                    { IVec{ 1, 6, 7 }, -2.76F },
-                                                                    { IVec{ 3, 1, 2 }, 0.6F },
-                                                                    { IVec{ 6, 2, 4 }, 7.1F },
-                                                                    { IVec{ 4, 5, 6 }, 4.1F },
-                                                                    { IVec{ 4, 4, 6 }, -3.7F },
-                                                            },
-                                                            SparseRealGridValuesInput{
-                                                                    { IVec{ 0, 4, 0 }, 6.F },
-                                                                    { IVec{ 4, 2, 7 }, 13.76F },
-                                                                    { IVec{ 0, 6, 7 }, 3.6F },
-                                                                    { IVec{ 3, 2, 8 }, 0.61F },
-                                                                    { IVec{ 5, 4, 3 }, 2.1F },
-                                                                    { IVec{ 2, 5, 10 }, 3.6F },
-                                                                    { IVec{ 5, 3, 6 }, 2.1F },
-                                                                    { IVec{ 6, 6, 6 }, 6.1F },
-                                                            } };
+//! Two input grids - only non-zero values have to be listed
+const std::map<std::string, SparseRealGridValuesInput> c_inputGrids = {
+    { "first",
+      SparseRealGridValuesInput{
+              { IVec{ 0, 0, 0 }, 3.5F },
+              { IVec{ 7, 0, 0 }, -2.5F },
+              { IVec{ 3, 5, 7 }, -0.006F },
+              { IVec{ 1, 6, 7 }, -2.76F },
+              { IVec{ 3, 1, 2 }, 0.6F },
+              { IVec{ 6, 2, 4 }, 7.1F },
+              { IVec{ 4, 5, 6 }, 4.1F },
+              { IVec{ 4, 4, 6 }, -3.7F },
+      } },
+    { "second",
+      SparseRealGridValuesInput{
+              { IVec{ 0, 4, 0 }, 6.F },
+              { IVec{ 4, 2, 7 }, 13.76F },
+              { IVec{ 0, 6, 7 }, 3.6F },
+              { IVec{ 3, 2, 8 }, 0.61F },
+              { IVec{ 5, 4, 3 }, 2.1F },
+              { IVec{ 2, 5, 10 }, 3.6F },
+              { IVec{ 5, 3, 6 }, 2.1F },
+              { IVec{ 6, 6, 6 }, 6.1F },
+      } }
+};
 
 //! Input forces for reduction
 std::vector<RVec> const c_sampleForcesFull{
@@ -177,24 +185,8 @@ std::vector<RVec> const c_sampleForcesFull{
     RVec{ 0.47F, 0.04F, 0.47F }, RVec{ 0.34F, 0.71F, 0.52F }
 };
 
-//! PME orders to test
-std::vector<int> const pmeOrders{ 3, 4, 5 };
-//! Atom counts to test
-std::vector<size_t> const atomCounts{ 1, 2, 13 };
-
-/* Helper structures for test input */
-
-//! A structure for all the spline data which depends in size both on the PME order and atom count
-struct AtomAndPmeOrderSizedData
-{
-    //! Spline values
-    SplineParamsVector splineValues;
-    //! Spline derivatives
-    SplineParamsVector splineDerivatives;
-};
-
-//! A structure for all the input atom data which depends in size on atom count - including a range of spline data for different PME orders
-struct AtomSizedData
+/*! \brief A structure for the input atom data, which depends in size on atom count */
+struct TestSystem
 {
     //! Gridline indices
     GridLineIndicesVector gridLineIndices;
@@ -202,60 +194,86 @@ struct AtomSizedData
     ChargesVector charges;
     //! Coordinates
     CoordinatesVector coordinates;
-    //! Spline data for different orders
-    std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
 };
 
-//! A range of the test input data sets, uniquely identified by the atom count
-typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
+/*! \brief Test systems to use
+ *
+ * The coordinates are intentionally bogus in this test - only the
+ * size matters; the gridline indices are fed directly as inputs */
+// TODO use NaN?
+std::map<std::string, TestSystem> c_testSystems = {
+    { "1 atom",
+      { GridLineIndicesVector{ { IVec(4, 2, 6) } },
+        ChargesVector{ 4.95F },
+        CoordinatesVector(1, { 1e6, 1e7, -1e8 }) } },
+    { "2 atoms",
+      { GridLineIndicesVector{ { IVec(1, 4, 10), IVec(0, 6, 6) } },
+        ChargesVector{ { 3.11F, 3.97F } },
+        CoordinatesVector(2, { 1e6, 1e7, -1e8 }) } },
+    { "13 atoms",
+      { GridLineIndicesVector{ {
+                IVec{ 0, 1, 4 },
+                IVec{ 6, 3, 0 },
+                IVec{ 7, 2, 2 },
+                IVec{ 8, 3, 1 },
+                IVec{ 4, 0, 3 },
+                IVec{ 0, 0, 0 },
+                IVec{ 8, 5, 8 },
+                IVec{ 4, 4, 2 },
+                IVec{ 7, 1, 7 },
+                IVec{ 8, 5, 5 },
+                IVec{ 2, 6, 5 },
+                IVec{ 1, 6, 2 },
+                IVec{ 7, 1, 8 },
+        } },
+        ChargesVector{ { 1.08F, 2.09F, 1.1F, 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F, 2.86F, 0.24F, 5.76F, 5.19F } },
+        CoordinatesVector(13, { 1e6, 1e7, -1e8 }) } },
+};
 
 /*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation
  * order, grid dimensions, grid values, overwriting/reducing the input forces, atom count.
- *
- * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
- * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
  */
-typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t> GatherInputParameters;
+typedef std::tuple<std::string, int, IVec, std::string, std::string> GatherInputParameters;
 
-//! Test fixture
-class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
+//! Help GoogleTest name our test cases
+std::string nameOfTest(const testing::TestParamInfo<GatherInputParameters>& info)
 {
-private:
-    //! Storage of all the input atom datasets
-    static InputDataByAtomCount s_inputAtomDataSets_;
+    std::string testName = formatString(
+            "box_%s_"
+            "order_%d_"
+            "grid_%d_%d_%d_"
+            "gridvalues_%s_"
+            "system_%s",
+            std::get<0>(info.param).c_str(),
+            std::get<1>(info.param),
+            std::get<2>(info.param)[XX],
+            std::get<2>(info.param)[YY],
+            std::get<2>(info.param)[ZZ],
+            std::get<3>(info.param).c_str(),
+            std::get<4>(info.param).c_str());
+
+    // Note that the returned names must be unique and may use only
+    // alphanumeric ASCII characters. It's not supposed to contain
+    // underscores (see the GoogleTest FAQ
+    // why-should-test-suite-names-and-test-names-not-contain-underscore),
+    // but doing so works for now, is likely to remain so, and makes
+    // such test names much more readable.
+    testName = replaceAll(testName, "-", "_");
+    testName = replaceAll(testName, ".", "_");
+    testName = replaceAll(testName, " ", "_");
+    return testName;
+}
 
+//! Test fixture
+class GatherTest : public ::testing::TestWithParam<GatherInputParameters>
+{
 public:
-    PmeGatherTest() = default;
+    GatherTest() = default;
     //! Sets the input atom data references and programs once
     static void SetUpTestSuite()
     {
-        size_t start = 0;
-        for (auto atomCount : atomCounts)
-        {
-            AtomSizedData atomData;
-            atomData.gridLineIndices =
-                    GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
-            atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
-            start += atomCount;
-            atomData.coordinates.resize(atomCount, RVec{ 1e6, 1e7, -1e8 });
-            /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
-            for (auto pmeOrder : pmeOrders)
-            {
-                AtomAndPmeOrderSizedData splineData;
-                const size_t             dimSize = atomCount * pmeOrder;
-                for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
-                {
-                    splineData.splineValues[dimIndex] =
-                            SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
-                    splineData.splineDerivatives[dimIndex] =
-                            SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
-                }
-                atomData.splineDataByPmeOrder[pmeOrder] = splineData;
-            }
-            s_inputAtomDataSets_[atomCount] = atomData;
-        }
         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
-        g_allowPmeWithSyclForTesting = true; // We support PmeGather with SYCL
+        g_allowPmeWithSyclForTesting = true; // We support Gather with SYCL
     }
 
     static void TearDownTestSuite()
@@ -268,14 +286,15 @@ public:
     static void runTest()
     {
         /* Getting the input */
-        Matrix3x3                 box;
-        int                       pmeOrder;
-        IVec                      gridSize;
-        size_t                    atomCount;
-        SparseRealGridValuesInput nonZeroGridValues;
-        std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
-        auto inputAtomData       = s_inputAtomDataSets_[atomCount];
-        auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
+        int         pmeOrder;
+        IVec        gridSize;
+        std::string boxName, gridValuesName, testSystemName;
+        std::tie(boxName, pmeOrder, gridSize, gridValuesName, testSystemName) = GetParam();
+        Matrix3x3                        box               = c_inputBoxes.at(boxName);
+        const SparseRealGridValuesInput& nonZeroGridValues = c_inputGrids.at(gridValuesName);
+        TestSystem                       testSystem        = c_testSystems.at(testSystemName);
+        int                              atomCount         = testSystem.coordinates.size();
+        SplineData                       splineData        = getSplineData(pmeOrder, atomCount);
 
         /* Storing the input where it's needed, running the test */
         t_inputrec inputRec;
@@ -304,7 +323,7 @@ public:
             /* Describing the test uniquely */
             SCOPED_TRACE(
                     formatString("Testing force gathering on %s for PME grid size %d %d %d"
-                                 ", order %d, %zu atoms",
+                                 ", order %d, %d atoms",
                                  pmeTestHardwareContext->description().c_str(),
                                  gridSize[XX],
                                  gridSize[YY],
@@ -325,32 +344,28 @@ public:
                                                          pmeTestHardwareContext->deviceStream())
                             : nullptr;
 
-            pmeInitAtoms(pmeSafe.get(),
-                         stateGpu.get(),
-                         codePath,
-                         inputAtomData.coordinates,
-                         inputAtomData.charges);
+            pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, testSystem.coordinates, testSystem.charges);
 
             /* Setting some more inputs */
             pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
-            pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
+            pmeSetGridLineIndices(pmeSafe.get(), codePath, testSystem.gridLineIndices);
             for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
             {
                 pmeSetSplineData(pmeSafe.get(),
                                  codePath,
-                                 inputAtomSplineData.splineValues[dimIndex],
+                                 splineData.splineValues[dimIndex],
                                  PmeSplineDataType::Values,
                                  dimIndex);
                 pmeSetSplineData(pmeSafe.get(),
                                  codePath,
-                                 inputAtomSplineData.splineDerivatives[dimIndex],
+                                 splineData.splineDerivatives[dimIndex],
                                  PmeSplineDataType::Derivatives,
                                  dimIndex);
             }
 
             /* Explicitly copying the sample forces to be able to modify them */
             auto inputForcesFull(c_sampleForcesFull);
-            GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
+            GMX_RELEASE_ASSERT(ssize(inputForcesFull) >= atomCount, "Bad input forces size");
             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 
             /* Running the force gathering itself */
@@ -368,25 +383,30 @@ public:
     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 };
 
-std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeGatherTest::s_pmeTestHardwareContexts;
-
-// An instance of static atom data
-InputDataByAtomCount PmeGatherTest::s_inputAtomDataSets_;
+std::vector<std::unique_ptr<PmeTestHardwareContext>> GatherTest::s_pmeTestHardwareContexts;
 
 //! Test for PME force gathering
-TEST_P(PmeGatherTest, ReproducesOutputs)
+TEST_P(GatherTest, WorksWith)
 {
     EXPECT_NO_THROW_GMX(runTest());
 }
 
+//! Moved out from instantiations for readability
+const auto c_inputBoxNames = ::testing::Values("rect", "tric");
+//! Moved out from instantiations for readability
+const auto c_inputGridNames = ::testing::Values("first", "second");
+//! Moved out from instantiations for readability
+const auto c_inputTestSystemNames = ::testing::Values("1 atom", "2 atoms", "13 atoms");
+
 //! Instantiation of the PME gathering test
-INSTANTIATE_TEST_SUITE_P(SaneInput,
-                         PmeGatherTest,
-                         ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
-                                            ::testing::ValuesIn(pmeOrders),
-                                            ::testing::ValuesIn(c_sampleGridSizes),
-                                            ::testing::ValuesIn(c_sampleGrids),
-                                            ::testing::ValuesIn(atomCounts)));
+INSTANTIATE_TEST_SUITE_P(Pme,
+                         GatherTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputPmeOrders),
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputGridNames,
+                                            c_inputTestSystemNames),
+                         nameOfTest);
 
 } // namespace
 } // namespace test
diff --git a/src/gromacs/ewald/tests/pmesolvetest.cpp b/src/gromacs/ewald/tests/pmesolvetest.cpp
index c8ea1bff12..f34897e90e 100644
--- a/src/gromacs/ewald/tests/pmesolvetest.cpp
+++ b/src/gromacs/ewald/tests/pmesolvetest.cpp
@@ -37,6 +37,7 @@
  * Implements PME solving tests.
  *
  * \author Aleksei Iupinov <a.yupinov@gmail.com>
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
  * \ingroup module_ewald
  */
 
@@ -61,25 +62,89 @@ namespace test
 {
 namespace
 {
+
+//! A couple of valid inputs for grid sizes
+std::vector<IVec> const c_inputGridSizes{ IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } };
+
+//! Two input complex grids - only non-zero values have to be listed
+const std::map<std::string, SparseComplexGridValuesInput> c_inputGridValues = {
+    { "first",
+      SparseComplexGridValuesInput{
+              { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
+              { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
+              { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
+              { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
+              { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
+      } },
+    { "second",
+      SparseComplexGridValuesInput{
+              { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
+              { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
+              { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
+              { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
+      } },
+};
+
 /*! \brief Convenience typedef of the test input parameters - unit cell box, complex grid dimensions, complex grid values,
  * electrostatic constant epsilon_r, Ewald splitting parameters ewaldcoeff_q and ewaldcoeff_lj, solver type
  * Output: transformed local grid (Fourier space); optionally reciprocal energy and virial matrix.
  * TODO:
  * Implement and test Lorentz-Berthelot
  */
-typedef std::tuple<Matrix3x3, IVec, SparseComplexGridValuesInput, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
+typedef std::tuple<std::string, IVec, std::string, double, double, double, PmeSolveAlgorithm> SolveInputParameters;
+
+const char* enumValueToString(PmeSolveAlgorithm enumValue)
+{
+    static constexpr gmx::EnumerationArray<PmeSolveAlgorithm, const char*> s_pmeSolveAlgorithmNames = {
+        "Coulomb", "LJ"
+    };
+    return s_pmeSolveAlgorithmNames[enumValue];
+}
+
+//! Help GoogleTest name our test cases
+std::string nameOfTest(const testing::TestParamInfo<SolveInputParameters>& info)
+{
+    std::string testName = formatString(
+            "box_%s_"
+            "grid_%d_%d_%d_"
+            "gridvalues_%s_"
+            "eps_%g_"
+            "ewaldq_%g_"
+            "ewaldlj_%g_"
+            "method_%s",
+            std::get<0>(info.param).c_str(),
+            std::get<1>(info.param)[XX],
+            std::get<1>(info.param)[YY],
+            std::get<1>(info.param)[ZZ],
+            std::get<2>(info.param).c_str(),
+            std::get<3>(info.param),
+            std::get<4>(info.param),
+            std::get<5>(info.param),
+            enumValueToString(std::get<6>(info.param)));
+
+    // Note that the returned names must be unique and may use only
+    // alphanumeric ASCII characters. It's not supposed to contain
+    // underscores (see the GoogleTest FAQ
+    // why-should-test-suite-names-and-test-names-not-contain-underscore),
+    // but doing so works for now, is likely to remain so, and makes
+    // such test names much more readable.
+    testName = replaceAll(testName, "-", "_");
+    testName = replaceAll(testName, ".", "_");
+    testName = replaceAll(testName, " ", "_");
+    return testName;
+}
 
 //! Test fixture
-class PmeSolveTest : public ::testing::TestWithParam<SolveInputParameters>
+class SolveTest : public ::testing::TestWithParam<SolveInputParameters>
 {
 public:
-    PmeSolveTest() = default;
+    SolveTest() = default;
 
     //! Sets the programs once
     static void SetUpTestSuite()
     {
         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
-        g_allowPmeWithSyclForTesting = true; // We support PmeSolve with SYCL
+        g_allowPmeWithSyclForTesting = true; // We support Solve with SYCL
     }
 
     static void TearDownTestSuite()
@@ -92,15 +157,16 @@ public:
     static void runTest()
     {
         /* Getting the input */
-        Matrix3x3                    box;
-        IVec                         gridSize;
-        SparseComplexGridValuesInput nonZeroGridValues;
-        double                       epsilon_r;
-        double                       ewaldCoeff_q;
-        double                       ewaldCoeff_lj;
-        PmeSolveAlgorithm            method;
-        std::tie(box, gridSize, nonZeroGridValues, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
+        IVec              gridSize;
+        double            epsilon_r;
+        double            ewaldCoeff_q;
+        double            ewaldCoeff_lj;
+        PmeSolveAlgorithm method;
+        std::string       boxName, gridValuesName;
+        std::tie(boxName, gridSize, gridValuesName, epsilon_r, ewaldCoeff_q, ewaldCoeff_lj, method) =
                 GetParam();
+        Matrix3x3                           box               = c_inputBoxes.at(boxName);
+        const SparseComplexGridValuesInput& nonZeroGridValues = c_inputGridValues.at(gridValuesName);
 
         /* Storing the input where it's needed, running the test */
         t_inputrec inputRec;
@@ -274,51 +340,18 @@ public:
     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 };
 
-std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSolveTest::s_pmeTestHardwareContexts;
+std::vector<std::unique_ptr<PmeTestHardwareContext>> SolveTest::s_pmeTestHardwareContexts;
 
 /*! \brief Test for PME solving */
-TEST_P(PmeSolveTest, ReproducesOutputs)
+TEST_P(SolveTest, WorksWith)
 {
     EXPECT_NO_THROW_GMX(runTest());
 }
 
-/* Valid input instances */
-
-//! A couple of valid inputs for boxes.
-std::vector<Matrix3x3> const c_sampleBoxes{
-    // normal box
-    Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
-    // triclinic box
-    Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
-};
-
-//! A couple of valid inputs for grid sizes
-std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 28 }, IVec{ 9, 7, 23 } };
-
 //! Moved out from instantiations for readability
-const auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
-//! Moved out from instantiations for readability
-const auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
-
-//! 2 sample complex grids - only non-zero values have to be listed
-std::vector<SparseComplexGridValuesInput> const c_sampleGrids{
-    SparseComplexGridValuesInput{
-            { IVec{ 0, 0, 0 }, t_complex{ 3.5F, 6.7F } },
-            { IVec{ 7, 0, 0 }, t_complex{ -2.5F, -0.7F } },
-            { IVec{ 3, 5, 7 }, t_complex{ -0.006F, 1e-8F } },
-            { IVec{ 3, 1, 2 }, t_complex{ 0.6F, 7.9F } },
-            { IVec{ 6, 2, 4 }, t_complex{ 30.1F, 2.45F } },
-    },
-    SparseComplexGridValuesInput{
-            { IVec{ 0, 4, 0 }, t_complex{ 0.0F, 0.3F } },
-            { IVec{ 4, 2, 7 }, t_complex{ 13.76F, -40.0F } },
-            { IVec{ 0, 6, 7 }, t_complex{ 3.6F, 0.0F } },
-            { IVec{ 2, 5, 10 }, t_complex{ 3.6F, 10.65F } },
-    }
-};
-
+const auto c_inputBoxNames = ::testing::Values("rect", "tric");
 //! Moved out from instantiations for readability
-const auto c_inputGrids = ::testing::ValuesIn(c_sampleGrids);
+const auto c_inputGridNames = ::testing::Values("first", "second");
 //! Moved out from instantiations for readability
 const auto c_inputEpsilon_r = ::testing::Values(1.2);
 //! Moved out from instantiations for readability
@@ -329,50 +362,54 @@ const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 
 //! Instantiation of the PME solving test
-INSTANTIATE_TEST_SUITE_P(SaneInput,
-                         PmeSolveTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputGridSizes,
-                                            c_inputGrids,
+INSTANTIATE_TEST_SUITE_P(Pme,
+                         SolveTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputGridNames,
                                             c_inputEpsilon_r,
                                             c_inputEwaldCoeff_q,
                                             c_inputEwaldCoeff_lj,
-                                            c_inputMethods));
+                                            c_inputMethods),
+                         nameOfTest);
 
 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
-INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffQ,
-                         PmeSolveTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputGridSizes,
-                                            c_inputGrids,
+INSTANTIATE_TEST_SUITE_P(PmeDiffEwaldQ,
+                         SolveTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputGridNames,
                                             c_inputEpsilon_r,
                                             ::testing::Values(0.4),
                                             c_inputEwaldCoeff_lj,
-                                            ::testing::Values(PmeSolveAlgorithm::Coulomb)));
+                                            ::testing::Values(PmeSolveAlgorithm::Coulomb)),
+                         nameOfTest);
 
 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
-INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffLJ,
-                         PmeSolveTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputGridSizes,
-                                            c_inputGrids,
+INSTANTIATE_TEST_SUITE_P(PmeDiffEwaldLJ,
+                         SolveTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputGridNames,
                                             c_inputEpsilon_r,
                                             c_inputEwaldCoeff_q,
                                             ::testing::Values(2.35),
-                                            ::testing::Values(PmeSolveAlgorithm::LennardJones)));
+                                            ::testing::Values(PmeSolveAlgorithm::LennardJones)),
+                         nameOfTest);
 
 //! A few more instances to check that different epsilon_r actually affects results of all solvers
-INSTANTIATE_TEST_SUITE_P(DifferentEpsilonR,
-                         PmeSolveTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputGridSizes,
-                                            c_inputGrids,
+INSTANTIATE_TEST_SUITE_P(PmeDiffEps,
+                         SolveTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputGridNames,
                                             testing::Values(1.9),
                                             c_inputEwaldCoeff_q,
                                             c_inputEwaldCoeff_lj,
-                                            c_inputMethods));
+                                            c_inputMethods),
+                         nameOfTest);
 
 } // namespace
 } // namespace test
diff --git a/src/gromacs/ewald/tests/pmesplinespreadtest.cpp b/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
index d56cc256b8..db97f313bd 100644
--- a/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
+++ b/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
@@ -37,6 +37,7 @@
  * Implements PME spline computation and charge spreading tests.
  *
  * \author Aleksei Iupinov <a.yupinov@gmail.com>
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
  * \ingroup module_ewald
  */
 
@@ -62,29 +63,113 @@ namespace test
 namespace
 {
 
+//! A couple of valid inputs for grid sizes
+std::vector<IVec> const c_inputGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
+
 //! PME spline and spread code path being tested
-enum class PmeSplineAndSpreadOptions
+enum class SplineAndSpreadOptions
 {
     SplineOnly,
     SpreadOnly,
-    SplineAndSpreadUnified
+    SplineAndSpreadUnified,
+    Count
 };
 
+struct TestSystem
+{
+    CoordinatesVector coordinates;
+    ChargesVector     charges;
+};
+
+const std::unordered_map<std::string, TestSystem> c_testSystems = {
+    { "1 atom", { CoordinatesVector{ { 5.59F, 1.37F, 0.95F } }, ChargesVector{ 4.95F } } },
+    { "2 atoms",
+      { CoordinatesVector{
+                // 2 box lengths in x
+                { 16.0F, 1.02F, 0.22F },
+                { 0.034F, 1.65F, 0.22F },
+        },
+        ChargesVector{ {
+                3.11F,
+                3.97F,
+        } } } },
+    { "13 atoms",
+      { CoordinatesVector{
+                { 0.33F, 0.92F, 1.56F },
+                { 1.16F, 0.75F, 0.39F },
+                { 0.5F, 1.63F, 1.14F },
+                // > 2 box lengths in x
+                { 16.0001F, 1.52F, 1.19F },
+                // > 2 box lengths in z
+                { 1.43F, 1.1F, 4.1F },
+                // negative x
+                { -1.08F, 1.19F, 0.08F },
+                { 1.6F, 0.93F, 0.53F },
+                // negative y
+                { 1.32F, -1.48F, 0.16F },
+                { 0.87F, 0.0F, 0.33F },
+                // > 2 box lengths in y, negative z
+                { 0.95F, 7.7F, -0.48F },
+                { 1.23F, 0.91F, 0.68F },
+                { 0.19F, 1.45F, 0.94F },
+                { 1.28F, 0.46F, 0.38F },
+        },
+        ChargesVector{ 1.08F, 2.09F, 1.1F, 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F, 2.86F, 0.24F, 5.76F, 5.19F } } },
+};
+
+/* Valid input instances */
+
 /*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid
  * dimensions, particle coordinates, particle charges
  * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
  */
-typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
+typedef std::tuple<std::string, int, IVec, std::string> SplineAndSpreadInputParameters;
+
+//! Help GoogleTest name our test cases
+std::string nameOfTest(const testing::TestParamInfo<SplineAndSpreadInputParameters>& info)
+{
+    std::string testName = formatString(
+            "box_%s_"
+            "order_%d_"
+            "grid_%d_%d_%d_"
+            "system_%s",
+            std::get<0>(info.param).c_str(),
+            std::get<1>(info.param),
+            std::get<2>(info.param)[XX],
+            std::get<2>(info.param)[YY],
+            std::get<2>(info.param)[ZZ],
+            std::get<3>(info.param).c_str());
+
+    // Note that the returned names must be unique and may use only
+    // alphanumeric ASCII characters. It's not supposed to contain
+    // underscores (see the GoogleTest FAQ
+    // why-should-test-suite-names-and-test-names-not-contain-underscore),
+    // but doing so works for now, is likely to remain so, and makes
+    // such test names much more readable.
+    testName = replaceAll(testName, "-", "_");
+    testName = replaceAll(testName, ".", "_");
+    testName = replaceAll(testName, " ", "_");
+    return testName;
+}
+
+const char* enumValueToString(SplineAndSpreadOptions enumValue)
+{
+    static constexpr gmx::EnumerationArray<SplineAndSpreadOptions, const char*> s_splineAndSpreadOptionsNames = {
+        "spline computation",
+        "charge spreading",
+        "spline computation and charge spreading (fused)",
+    };
+    return s_splineAndSpreadOptionsNames[enumValue];
+}
 
 /*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
  * These 2 stages of PME are tightly coupled in the code.
  */
-class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
+class SplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
 {
 public:
-    PmeSplineAndSpreadTest() = default;
+    SplineAndSpreadTest() = default;
 
-    //! Sets the programs once
     static void SetUpTestSuite()
     {
         s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
@@ -101,14 +186,15 @@ public:
     static void runTest()
     {
         /* Getting the input */
-        Matrix3x3         box;
-        int               pmeOrder;
-        IVec              gridSize;
-        CoordinatesVector coordinates;
-        ChargesVector     charges;
+        int         pmeOrder;
+        IVec        gridSize;
+        std::string boxName, testSystemName;
 
-        std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
-        const size_t atomCount                                  = coordinates.size();
+        std::tie(boxName, pmeOrder, gridSize, testSystemName) = GetParam();
+        Matrix3x3                box                          = c_inputBoxes.at(boxName);
+        const CoordinatesVector& coordinates = c_testSystems.at(testSystemName).coordinates;
+        const ChargesVector&     charges     = c_testSystems.at(testSystemName).charges;
+        const size_t             atomCount   = coordinates.size();
 
         /* Storing the input where it's needed */
         t_inputrec inputRec;
@@ -119,13 +205,6 @@ public:
         inputRec.coulombtype = CoulombInteractionType::Pme;
         inputRec.epsilon_r   = 1.0;
 
-        const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {
-            { PmeSplineAndSpreadOptions::SplineAndSpreadUnified,
-              "spline computation and charge spreading (fused)" },
-            { PmeSplineAndSpreadOptions::SplineOnly, "spline computation" },
-            { PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading" }
-        };
-
         // There is a subtle problem with multiple comparisons against same reference data:
         // The subsequent (GPU) spreading runs at one point didn't actually copy the output grid
         // into the proper buffer, but the reference data was already marked as checked
@@ -151,14 +230,14 @@ public:
                 continue;
             }
 
-            for (const auto& option : optionsToTest)
+            for (SplineAndSpreadOptions option : EnumerationWrapper<SplineAndSpreadOptions>())
             {
                 /* Describing the test uniquely in case it fails */
 
                 SCOPED_TRACE(
                         formatString("Testing %s on %s for PME grid size %d %d %d"
                                      ", order %d, %zu atoms",
-                                     option.second.c_str(),
+                                     enumValueToString(option),
                                      pmeTestHardwareContext->description().c_str(),
                                      gridSize[XX],
                                      gridSize[YY],
@@ -183,12 +262,10 @@ public:
 
                 pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, coordinates, charges);
 
-                const bool computeSplines =
-                        (option.first == PmeSplineAndSpreadOptions::SplineOnly)
-                        || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
-                const bool spreadCharges =
-                        (option.first == PmeSplineAndSpreadOptions::SpreadOnly)
-                        || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
+                const bool computeSplines = (option == SplineAndSpreadOptions::SplineOnly)
+                                            || (option == SplineAndSpreadOptions::SplineAndSpreadUnified);
+                const bool spreadCharges = (option == SplineAndSpreadOptions::SpreadOnly)
+                                           || (option == SplineAndSpreadOptions::SplineAndSpreadUnified);
 
                 if (!computeSplines)
                 {
@@ -289,123 +366,30 @@ public:
     static std::vector<std::unique_ptr<PmeTestHardwareContext>> s_pmeTestHardwareContexts;
 };
 
-std::vector<std::unique_ptr<PmeTestHardwareContext>> PmeSplineAndSpreadTest::s_pmeTestHardwareContexts;
+std::vector<std::unique_ptr<PmeTestHardwareContext>> SplineAndSpreadTest::s_pmeTestHardwareContexts;
 
 
 /*! \brief Test for spline parameter computation and charge spreading. */
-TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
+TEST_P(SplineAndSpreadTest, WorksWith)
 {
     EXPECT_NO_THROW_GMX(runTest());
 }
 
-/* Valid input instances */
-
-//! A couple of valid inputs for boxes.
-std::vector<Matrix3x3> const c_sampleBoxes{
-    // normal box
-    Matrix3x3{ { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } },
-    // triclinic box
-    Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
-};
+//! Moved out from instantiations for readability
+const auto c_inputBoxNames = ::testing::Values("rect", "tric");
+//! Moved out from instantiations for readability
+const auto c_inputGridNames = ::testing::Values("first", "second");
+//! Moved out from instantiations for readability
+const auto c_inputTestSystemNames = ::testing::Values("1 atom", "2 atoms", "13 atoms");
+
+INSTANTIATE_TEST_SUITE_P(Pme,
+                         SplineAndSpreadTest,
+                         ::testing::Combine(c_inputBoxNames,
+                                            ::testing::ValuesIn(c_inputPmeOrders),
+                                            ::testing::ValuesIn(c_inputGridSizes),
+                                            c_inputTestSystemNames),
+                         nameOfTest);
 
-//! A couple of valid inputs for grid sizes.
-std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 19, 17, 11 } };
-
-//! Random charges
-std::vector<real> const c_sampleChargesFull{ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F,
-                                             4.13F, 3.31F, 2.8F,  5.83F, 5.09F, 6.1F,
-                                             2.86F, 0.24F, 5.76F, 5.19F, 0.72F };
-//! 1 charge
-auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
-//! 2 charges
-auto const c_sampleCharges2 = ChargesVector(c_sampleChargesFull).subArray(1, 2);
-//! 13 charges
-auto const c_sampleCharges13 = ChargesVector(c_sampleChargesFull).subArray(3, 13);
-
-//! Random coordinate vectors
-CoordinatesVector const c_sampleCoordinatesFull{ { 5.59F, 1.37F, 0.95F },
-                                                 {
-                                                         16.0F,
-                                                         1.02F,
-                                                         0.22F // 2 box lengths in x
-                                                 },
-                                                 { 0.034F, 1.65F, 0.22F },
-                                                 { 0.33F, 0.92F, 1.56F },
-                                                 { 1.16F, 0.75F, 0.39F },
-                                                 { 0.5F, 1.63F, 1.14F },
-                                                 {
-                                                         16.0001F,
-                                                         1.52F,
-                                                         1.19F // > 2 box lengths in x
-                                                 },
-                                                 {
-                                                         1.43F,
-                                                         1.1F,
-                                                         4.1F // > 2 box lengths in z
-                                                 },
-                                                 {
-                                                         -1.08F,
-                                                         1.19F,
-                                                         0.08F // negative x
-                                                 },
-                                                 { 1.6F, 0.93F, 0.53F },
-                                                 {
-                                                         1.32F,
-                                                         -1.48F,
-                                                         0.16F // negative y
-                                                 },
-                                                 { 0.87F, 0.0F, 0.33F },
-                                                 {
-                                                         0.95F,
-                                                         7.7F,
-                                                         -0.48F // > 2 box lengths in y, negative z
-                                                 },
-                                                 { 1.23F, 0.91F, 0.68F },
-                                                 { 0.19F, 1.45F, 0.94F },
-                                                 { 1.28F, 0.46F, 0.38F },
-                                                 { 1.21F, 0.23F, 1.0F } };
-//! 1 coordinate vector
-CoordinatesVector const c_sampleCoordinates1(c_sampleCoordinatesFull.begin(),
-                                             c_sampleCoordinatesFull.begin() + 1);
-//! 2 coordinate vectors
-CoordinatesVector const c_sampleCoordinates2(c_sampleCoordinatesFull.begin() + 1,
-                                             c_sampleCoordinatesFull.begin() + 3);
-//! 13 coordinate vectors
-CoordinatesVector const c_sampleCoordinates13(c_sampleCoordinatesFull.begin() + 3,
-                                              c_sampleCoordinatesFull.begin() + 16);
-
-//! moved out from instantiantions for readability
-auto c_inputBoxes = ::testing::ValuesIn(c_sampleBoxes);
-//! moved out from instantiantions for readability
-auto c_inputPmeOrders = ::testing::Range(3, 5 + 1);
-//! moved out from instantiantions for readability
-auto c_inputGridSizes = ::testing::ValuesIn(c_sampleGridSizes);
-
-/*! \brief Instantiation of the test with valid input and 1 atom */
-INSTANTIATE_TEST_SUITE_P(SaneInput1,
-                         PmeSplineAndSpreadTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputPmeOrders,
-                                            c_inputGridSizes,
-                                            ::testing::Values(c_sampleCoordinates1),
-                                            ::testing::Values(c_sampleCharges1)));
-
-/*! \brief Instantiation of the test with valid input and 2 atoms */
-INSTANTIATE_TEST_SUITE_P(SaneInput2,
-                         PmeSplineAndSpreadTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputPmeOrders,
-                                            c_inputGridSizes,
-                                            ::testing::Values(c_sampleCoordinates2),
-                                            ::testing::Values(c_sampleCharges2)));
-/*! \brief Instantiation of the test with valid input and 13 atoms */
-INSTANTIATE_TEST_SUITE_P(SaneInput13,
-                         PmeSplineAndSpreadTest,
-                         ::testing::Combine(c_inputBoxes,
-                                            c_inputPmeOrders,
-                                            c_inputGridSizes,
-                                            ::testing::Values(c_sampleCoordinates13),
-                                            ::testing::Values(c_sampleCharges13)));
 } // namespace
 } // namespace test
 } // namespace gmx
diff --git a/src/gromacs/ewald/tests/pmetestcommon.cpp b/src/gromacs/ewald/tests/pmetestcommon.cpp
index 0016cd8024..8589d21bea 100644
--- a/src/gromacs/ewald/tests/pmetestcommon.cpp
+++ b/src/gromacs/ewald/tests/pmetestcommon.cpp
@@ -82,6 +82,15 @@ namespace gmx
 namespace test
 {
 
+//! A couple of valid inputs for boxes.
+const std::map<std::string, Matrix3x3> c_inputBoxes = {
+    { "rect", { { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } } },
+    { "tric", { { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } } },
+};
+
+//! Valid PME orders for testing
+std::vector<int> c_inputPmeOrders{ 3, 4, 5 };
+
 bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode)
 {
     bool implemented;
@@ -192,7 +201,7 @@ void pmeInitAtoms(gmx_pme_t*               pme,
                   const ChargesVector&     charges)
 {
     const index atomCount = coordinates.size();
-    GMX_RELEASE_ASSERT(atomCount == charges.ssize(), "Mismatch in atom data");
+    GMX_RELEASE_ASSERT(atomCount == gmx::ssize(charges), "Mismatch in atom data");
     PmeAtomComm* atc = nullptr;
 
     switch (mode)
@@ -677,7 +686,7 @@ void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesV
 {
     PmeAtomComm* atc       = &(pme->atc[0]);
     const index  atomCount = atc->numAtoms();
-    GMX_RELEASE_ASSERT(atomCount == gridLineIndices.ssize(), "Mismatch in gridline indices size");
+    GMX_RELEASE_ASSERT(atomCount == ssize(gridLineIndices), "Mismatch in gridline indices size");
 
     IVec paddedGridSizeUnused, gridSize(0, 0, 0);
     pmeGetRealGridSizesInternal(pme, mode, gridSize, paddedGridSizeUnused);
@@ -810,11 +819,15 @@ GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode)
     switch (mode)
     {
         case CodePath::GPU:
-            gridLineIndices = arrayRefFromArray(
-                    reinterpret_cast<IVec*>(pme_gpu_staging(pme->gpu).h_gridlineIndices), atomCount);
-            break;
+        {
+            auto* gridlineIndicesAsIVec =
+                    reinterpret_cast<IVec*>(pme_gpu_staging(pme->gpu).h_gridlineIndices);
+            ArrayRef<IVec> gridlineIndicesArrayRef = arrayRefFromArray(gridlineIndicesAsIVec, atomCount);
+            gridLineIndices = { gridlineIndicesArrayRef.begin(), gridlineIndicesArrayRef.end() };
+        }
+        break;
 
-        case CodePath::CPU: gridLineIndices = atc->idx; break;
+        case CodePath::CPU: gridLineIndices = { atc->idx.begin(), atc->idx.end() }; break;
 
         default: GMX_THROW(InternalError("Test not implemented for this mode"));
     }
@@ -910,16 +923,6 @@ PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, P
     return output;
 }
 
-const char* codePathToString(CodePath codePath)
-{
-    switch (codePath)
-    {
-        case CodePath::CPU: return "CPU";
-        case CodePath::GPU: return "GPU";
-        default: GMX_THROW(NotImplementedError("This CodePath should support codePathToString"));
-    }
-}
-
 PmeTestHardwareContext::PmeTestHardwareContext() : codePath_(CodePath::CPU) {}
 
 PmeTestHardwareContext::PmeTestHardwareContext(TestDevice* testDevice) :
diff --git a/src/gromacs/ewald/tests/pmetestcommon.h b/src/gromacs/ewald/tests/pmetestcommon.h
index 6b1e6d136c..1dc2db66b4 100644
--- a/src/gromacs/ewald/tests/pmetestcommon.h
+++ b/src/gromacs/ewald/tests/pmetestcommon.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, 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.
@@ -74,20 +74,17 @@ enum class CodePath : int
     Count
 };
 
-//! Return a string useful for human-readable messages describing a \c codePath.
-const char* codePathToString(CodePath codePath);
-
 // Convenience typedefs
 //! A safe pointer type for PME.
 typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
 //! Charges
-typedef ArrayRef<const real> ChargesVector;
+typedef std::vector<real> ChargesVector;
 //! Coordinates
 typedef std::vector<RVec> CoordinatesVector;
 //! Forces
 typedef ArrayRef<RVec> ForcesVector;
 //! Gridline indices
-typedef ArrayRef<const IVec> GridLineIndicesVector;
+typedef std::vector<IVec> GridLineIndicesVector;
 /*! \brief Spline parameters (theta or dtheta).
  * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
  */
@@ -246,6 +243,12 @@ struct PmeTestHardwareContext
 
 std::vector<std::unique_ptr<PmeTestHardwareContext>> createPmeTestHardwareContextList();
 
+//! A couple of valid inputs for boxes.
+extern const std::map<std::string, Matrix3x3> c_inputBoxes;
+
+//! Valid PME orders for testing
+extern std::vector<int> c_inputPmeOrders;
+
 } // namespace test
 } // namespace gmx
 
diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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rename from src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_0.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_1.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_5.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_7.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_8.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_9.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEpsilonR_PmeSolveTest_ReproducesOutputs_14.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEps_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_method_Coulomb.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml
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diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffLJ_PmeSolveTest_ReproducesOutputs_1.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEwaldLJ_SolveTest_WorksWith_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_method_LJ.xml
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rename from src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_5.xml
rename to src/gromacs/ewald/tests/refdata/PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml
diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_6.xml
rename to src/gromacs/ewald/tests/refdata/PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml
diff --git a/src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml b/src/gromacs/ewald/tests/refdata/PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/DifferentEwaldCoeffQ_PmeSolveTest_ReproducesOutputs_7.xml
rename to src/gromacs/ewald/tests/refdata/PmeDiffEwaldQ_SolveTest_WorksWith_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_method_Coulomb.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_8.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_8.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_7.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_7.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_11.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_11.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_9.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_9.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_2.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_2.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_0.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_0.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_1.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_1.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 86%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
index 771778a510..4c5cf09410 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
@@ -6,7 +6,7 @@
     <Vector>
       <Real Name="X">-8.2305961590882664</Real>
       <Real Name="Y">1.2798951389932887</Real>
-      <Real Name="Z">-6.3929958163443716</Real>
+      <Real Name="Z">-6.3929958163443734</Real>
     </Vector>
   </Sequence>
 </ReferenceData>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_19.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_19.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_23.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_23.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_21.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_21.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_22.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_22.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_14.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_14.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
similarity index 86%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
index 32b9f451ef..9f65a9d983 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_12.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
@@ -5,7 +5,7 @@
     <Int Name="Length">1</Int>
     <Vector>
       <Real Name="X">-10.129964503493252</Real>
-      <Real Name="Y">1.0239161111946309</Real>
+      <Real Name="Y">1.0239161111946307</Real>
       <Real Name="Z">-8.1365401298928379</Real>
     </Vector>
   </Sequence>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_13.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_13.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_17.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_17.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_15.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_15.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_16.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_16.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 97%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml
index 79bbf3b0e2..fe0b3dc6c2 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml
@@ -6,7 +6,7 @@
     <Vector>
       <Real Name="X">-2.7819333917763145</Real>
       <Real Name="Y">-0.93764334824057782</Real>
-      <Real Name="Z">-0.2933831518353347</Real>
+      <Real Name="Z">-0.29338315183533475</Real>
     </Vector>
     <Vector>
       <Real Name="X">0</Real>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 86%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
index ae13cfb5b2..86c8e77974 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
@@ -4,7 +4,7 @@
   <Sequence Name="Forces">
     <Int Name="Length">1</Int>
     <Vector>
-      <Real Name="X">-11.730963177507448</Real>
+      <Real Name="X">-11.73096317750745</Real>
       <Real Name="Y">-23.472514874739037</Real>
       <Real Name="Z">-5.870091744290689</Real>
     </Vector>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 97%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml
index 440ae9f618..3dce4918c1 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml
@@ -6,7 +6,7 @@
     <Vector>
       <Real Name="X">-3.423918020647772</Real>
       <Real Name="Y">-0.75011467859246217</Real>
-      <Real Name="Z">-0.37339673869951689</Real>
+      <Real Name="Z">-0.37339673869951695</Real>
     </Vector>
     <Vector>
       <Real Name="X">0</Real>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml
similarity index 86%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml
index 0156967534..5e7af781e2 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml
@@ -4,7 +4,7 @@
   <Sequence Name="Forces">
     <Int Name="Length">1</Int>
     <Vector>
-      <Real Name="X">-14.438108526163012</Real>
+      <Real Name="X">-14.438108526163015</Real>
       <Real Name="Y">-18.778011899791231</Real>
       <Real Name="Z">-7.4710258563699679</Real>
     </Vector>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_40.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_40.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 73%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
index e8bfc65fd7..b8d7398cf8 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom.xml
@@ -5,8 +5,8 @@
     <Int Name="Length">1</Int>
     <Vector>
       <Real Name="X">-9.4063956103865909</Real>
-      <Real Name="Y">1.0613765111849378</Real>
-      <Real Name="Z">1.4765278904032617</Real>
+      <Real Name="Y">1.0613765111849376</Real>
+      <Real Name="Z">1.4765278904032615</Real>
     </Vector>
   </Sequence>
 </ReferenceData>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
similarity index 73%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
index b0c8d11357..50244a9387 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom.xml
@@ -5,8 +5,8 @@
     <Int Name="Length">1</Int>
     <Vector>
       <Real Name="X">-11.577102289706572</Real>
-      <Real Name="Y">0.84910120894795016</Real>
-      <Real Name="Z">1.8482439089193423</Real>
+      <Real Name="Y">0.84910120894795005</Real>
+      <Real Name="Z">1.8482439089193421</Real>
     </Vector>
   </Sequence>
 </ReferenceData>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_66.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_66.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_71.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_71.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
similarity index 86%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
index 354d15b0b3..9871d3af02 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom.xml
@@ -4,7 +4,7 @@
   <Sequence Name="Forces">
     <Int Name="Length">1</Int>
     <Vector>
-      <Real Name="X">-13.406815060008512</Real>
+      <Real Name="X">-13.406815060008514</Real>
       <Real Name="Y">-19.465013333891342</Real>
       <Real Name="Z">6.0748932006495915</Real>
     </Vector>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_70.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_70.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml
similarity index 100%
rename from src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml
rename to src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms.xml
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_60.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_63.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml
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index a5acad9c82..bd4621e99b 100644
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_63.xml
+++ b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom.xml
@@ -4,7 +4,7 @@
   <Sequence Name="Forces">
     <Int Name="Length">1</Int>
     <Vector>
-      <Real Name="X">-16.500695458472013</Real>
+      <Real Name="X">-16.500695458472016</Real>
       <Real Name="Y">-15.572010667113076</Real>
       <Real Name="Z">6.0618364657657224</Real>
     </Vector>
diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_64.xml b/src/gromacs/ewald/tests/refdata/Pme_GatherTest_WorksWith_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms.xml
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-- 
2.22.0