Let the MOZ tests build and pass with Intel and finish on shared runners

- test_moz_solvent and test_moz_potential_electrostatic add the library's
  coulomb_hirshfeld_solvent term instead of a bare structure constructor, which
  ifx copies into the potential with its allocatable components already allocated
- test_moz_checkpoint appends a saved state without an array constructor, on which
  ifort 2021 aborts, and restarts vv_intermediate from a new store and empty log
- test_moz_drism compares to the reference relative to its largest element: one ULP
  in sin and cos moves zeta by up to 5e-13 through the cancellation in j1(x)/x
- moz_1d_uv reference_values solves on one thread; thread_independence covers the
  threading, and each team barrier is slow when concurrent tests share the cores

Author: trajkovski67

test/unit/test_moz_1d_uv.f90

@@ -1745,7 +1745,9 @@ subroutine check_reference_values(error)
          & -0.25_wp, -0.29_wp, 0.43_wp, 0.43_wp, -0.01_wp, 0.43_wp]
       real(wp) :: energy
 
-      call new_context(ctx, nthreads=0, verbosity=0)
+      ! One thread: the energies do not depend on it (thread_independence), and the solves pass
+      ! hundreds of thousands of team barriers, each slow when concurrent tests share the cores
+      call new_context(ctx, nthreads=1, verbosity=0)
       system%solvent%id = 0
       system%temperature = 298.0_wp
       system%solvent%number_density_au = 0.0334_wp/aatoau**3

test/unit/test_moz_checkpoint.f90

@@ -1379,6 +1379,7 @@ subroutine check_vv_intermediate(error)
       type(memory_store_type) :: store
       type(solvent_vv_parameters_type) :: params
       type(solvent_vv_type) :: cold, warm
+      type(moz_checkpoint_state_type) :: restart
       real(wp) :: mu_cold, mu_warm, dh
       integer :: n, i, cold_iterations
 
@@ -1402,9 +1403,12 @@ subroutine check_vv_intermediate(error)
       if (allocated(error)) return
       cold_iterations = log%saved(n)%iterations
 
-      store%preset = log%saved(n - 2)
-      deallocate (log%saved)
-      allocate (log%saved(0))
+      ! A new store and empty log, as for the cold solve: ifort 2021 at -O2 otherwise keeps the
+      ! size of a log emptied here across the solve that saves into it
+      restart = log%saved(n - 2)
+      call new_memory_store(store, log)
+      store%interval = 1
+      store%preset = restart
       call solve_vv(ctx, params, store, warm, err)
       call check_moist_error(error, err)
       if (allocated(error)) return
@@ -2945,11 +2949,18 @@ subroutine memory_save(self, state, error)
       type(moz_checkpoint_state_type), intent(in) :: state
       !> Store without a log
       type(moist_error), allocatable, intent(out) :: error
+      type(moz_checkpoint_state_type), allocatable :: saved(:)
+      integer :: n
       if (.not. associated(self%log)) then
          call fatal_error(error, "memory store has no log")
          return
       end if
-      self%log%saved = [self%log%saved, state]
+      ! Appended without an array constructor, on which ifort 2021 aborts for these states
+      n = size(self%log%saved)
+      allocate (saved(n + 1))
+      saved(:n) = self%log%saved
+      saved(n + 1) = state
+      call move_alloc(saved, self%log%saved)
    end subroutine memory_save
 
    !> Offer the preset state when it fits the header

test/unit/test_moz_drism.f90

@@ -132,7 +132,10 @@ subroutine correction_reference(error)
             end do
          end do
       end do
-      call check(error, worst < 2.0e-12_wp, more="DRISM differs from independent Bessel reference")
+      ! Relative to the largest element: sin and cos one ULP off already move zeta by up to 5e-13,
+      ! through the cancellation in j1(x)/x just above the series range
+      call check(error, worst < 1.0e-12_wp*maxval(abs(reference)), &
+         & more="DRISM differs from independent Bessel reference")
    end subroutine correction_reference
 
    !> Arbitrary rigid rotations, translations and water hydrogen exchange
@@ -171,7 +174,9 @@ subroutine rotation(error)
       if (allocated(error)) return
       call moved%correction_at(1.1_wp, other, other_scaled)
       worst = max(worst, maxval(abs(zeta - other([1, 3, 2], [1, 3, 2]))))
-      call check(error, worst < 2.0e-12_wp, more="DRISM changed under a rigid motion or hydrogen exchange")
+      ! Relative to the largest element, as in correction_reference
+      call check(error, worst < 1.0e-12_wp*maxval(abs(zeta)), &
+         & more="DRISM changed under a rigid motion or hydrogen exchange")
    end subroutine rotation
 
    !> Dielectric screening independently fixes the low-k charge coefficient

test/unit/test_moz_potential_electrostatic.f90

@@ -28,7 +28,8 @@ module test_moz_potential_electrostatic
    use moist_model_moz_potential_electrostatic_ec, only: ec_charges_type
    use moist_model_moz_potential_electrostatic_multipole, only: multipole_type
    use moist_model_moz_potential_electrostatic_solvent, only: solvent_charges_type, solvent_multipoles_type, &
-      & solvent_model_charges_type, coulomb_resp_solvent, coulomb_spce, coulomb_cspce, multipoles_mbis_gas
+      & solvent_model_charges_type, coulomb_resp_solvent, coulomb_hirshfeld_solvent, coulomb_spce, coulomb_cspce, &
+      & multipoles_mbis_gas
    use moist_data_solvents, only: get_solvent_charges, get_solvent_id
    use test_moz_fixtures, only: water_id, new_water_system
    use moist_solvent_system, only: solvent_system_type, new_solvent_system
@@ -581,7 +582,7 @@ subroutine check_neutralize(error)
       call check_moist_error(error, err)
       if (allocated(error)) return
       mol = system%solv_mol
-      call pot%add(solvent_charges_type(environment="solvent", model="hirshfeld"), err)
+      call pot%add(coulomb_hirshfeld_solvent, err)
       if (.not. allocated(err)) call pot%update(mol, err, id)
       if (.not. allocated(err)) call pot%sites(sites, err)
       call check_moist_error(error, err)

test/unit/test_moz_solvent.f90

@@ -12,7 +12,7 @@ module test_moz_solvent
    use moist_math_grid_radial_grid, only: moist_math_grid_radial_type, new_uniform_radial_pair
    use moist_model_moz_solvent_vv, only: solvent_vv_type, new_vv_solvent
    use moist_model_moz_solvent_water, only: new_spce_water_geometry
-   use moist_model_moz_potential, only: moz_potential_type, potential_sites_type, lj_uff, solvent_charges_type
+   use moist_model_moz_potential, only: moz_potential_type, potential_sites_type, lj_uff, coulomb_hirshfeld_solvent
    use moist_data_solvents, only: get_solvent_id
    use moist_model_moz_potential_lj_base, only: lj_mixing_lorentz_berthelot, lj_mixing_geometric
    use moist_model_moz_potential_electrostatic_monopole, only: monopole_type
@@ -305,8 +305,7 @@ subroutine check_neutral_bulk(error)
       if (.not. allocated(err)) call new_solvent_system(system, id, error=err)
       if (.not. allocated(err)) call new_vv_solvent(solvent, ctx, system, err)
       if (.not. allocated(err)) call solvent%potential%add(lj_uff, err)
-      if (.not. allocated(err)) call solvent%potential%add(solvent_charges_type(environment="solvent", &
-         & model="hirshfeld"), err)
+      if (.not. allocated(err)) call solvent%potential%add(coulomb_hirshfeld_solvent, err)
       if (.not. allocated(err)) call solvent%update(err)
       if (.not. allocated(err)) call solvent%potential%sites(sites, err)
       call check_moist_error(error, err)