diff --git a/src/gw_large_cell_gamma_ri_rs.F b/src/gw_large_cell_gamma_ri_rs.F index 6c2054fdd3..5e8200543b 100644 --- a/src/gw_large_cell_gamma_ri_rs.F +++ b/src/gw_large_cell_gamma_ri_rs.F @@ -47,9 +47,6 @@ MODULE gw_large_cell_Gamma_ri_rs USE machine, ONLY: m_walltime USE message_passing, ONLY: mp_para_env_type USE mp2_ri_2c, ONLY: RI_2c_integral_mat - USE mpi, ONLY: MPI_COMM_RANK,& - MPI_COMM_SIZE,& - MPI_COMM_WORLD USE orbital_pointers, ONLY: indco,& ncoset USE particle_types, ONLY: particle_type @@ -355,8 +352,8 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'atomic_basis_at_grid_point' - INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, ierr, mpi_rank, natom, & - npcol, nprow, num_grid_chunks, num_procs, r_end, r_start, total_grid_npts + INTEGER :: c_size, chunk_size, dimen_ORB, handle, i, i_blk, iatom, natom, npcol, nprow, & + num_grid_chunks, r_end, r_start, total_grid_npts INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf INTEGER, DIMENSION(:), POINTER :: c_blk_sizes, col_dist, col_dist_ks, & r_blk_sizes, row_dist, row_dist_ks @@ -375,9 +372,6 @@ CONTAINS ! Right now using 256 chunk_size = bs_env%ri_rs%chunk_size_dbcsr - CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr) - CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr) - ! Extract environment variables CALL get_qs_env(qs_env, cell=cell, atomic_kind_set=atomic_kind_set, & qs_kind_set=qs_kind_set, particle_set=particle_set, & @@ -439,7 +433,7 @@ CONTAINS ! 2. STREAM DATA DIRECTLY INTO SPARSE MATRIX ! ========================================================================= ! Iterate over the atoms assigned to this specific MPI rank - DO iatom = mpi_rank + 1, natom, num_procs + DO iatom = para_env%mepos + 1, natom, para_env%num_pe c_size = c_blk_sizes(iatom) @@ -618,9 +612,9 @@ CONTAINS routineN = 'compute_coeff_Z_lP' INTEGER :: atom_P, chunk_size, col, current_chunk_size, global_i, global_j, group_handle, & - handle, i, i_blk, ierr, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, & - mpi_rank, n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, & - num_procs, r_end, r_start, row + handle, i, i_blk, info, istart_ao, j, j_ri, l, loc_idx, max_ao_size, max_loc_ri, & + n_ao_total, n_grid_total, n_loc_ri, n_local_grid, natom, num_grid_chunks, r_end, r_start, & + row INTEGER, ALLOCATABLE, DIMENSION(:) :: local_grid_idx, map_global_to_local, & row_offset INTEGER, DIMENSION(:), POINTER :: col_dist_phi, col_dist_ri, r_blk_sizes, & @@ -647,9 +641,6 @@ CONTAINS t1 = m_walltime() - CALL MPI_COMM_RANK(MPI_COMM_WORLD, mpi_rank, ierr) - CALL MPI_COMM_SIZE(MPI_COMM_WORLD, num_procs, ierr) - CALL get_qs_env(qs_env, para_env=para_env, particle_set=particle_set, input=input) natom = SIZE(bs_env%i_RI_start_from_atom) @@ -737,7 +728,7 @@ CONTAINS ! 3. MPI LOOP OVER ATOMS (Fully independent, no MPI barriers inside) ! This distributes the N_atoms among the available MPI processors. ! ========================================================================= - DO atom_P = mpi_rank + 1, natom, num_procs + DO atom_P = para_env%mepos + 1, natom, para_env%num_pe n_loc_ri = ri_blk_sizes(atom_P) pos_P(:) = particle_set(atom_P)%r(:)