From c5b621f845856aba949c13e526057fb1eec145b1 Mon Sep 17 00:00:00 2001 From: degironc Date: Thu, 5 Nov 2015 03:49:57 +0000 Subject: [PATCH] wrong communicator was used to collect data inside the band group intra_pool_comm -> intra_bgrp_comm they are the same when nbgrp=1 git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11827 c92efa57-630b-4861-b058-cf58834340f0 --- Modules/xc_rVV10.f90 | 8 ++++---- Modules/xc_vdW_DF.f90 | 10 +++++----- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/Modules/xc_rVV10.f90 b/Modules/xc_rVV10.f90 index cfcaec988..915d7c2d3 100755 --- a/Modules/xc_rVV10.f90 +++ b/Modules/xc_rVV10.f90 @@ -13,7 +13,7 @@ MODULE rVV10 USE constants, ONLY : pi, e2 USE kernel_table, ONLY : q_mesh, Nr_points, Nqs, r_max USE mp, ONLY : mp_bcast, mp_sum, mp_barrier - USE mp_global, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool + USE mp_bands, ONLY : intra_bgrp_comm USE io_global, ONLY : ionode USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft @@ -166,7 +166,7 @@ CONTAINS !! if (iverbosity > 1) then - call mp_sum(Ec_nl,intra_pool_comm) + call mp_sum(Ec_nl,intra_bgrp_comm) if (ionode) write(*,'(/ / A /)') " ----------------------------------------------------------------" if (ionode) write(*,'(A, F22.15 /)') " Non-local correlation energy = ", Ec_nl if (ionode) write(*,'(A /)') " ----------------------------------------------------------------" @@ -476,7 +476,7 @@ CONTAINS end do - call mp_sum( sigma, intra_pool_comm ) + call mp_sum( sigma, intra_bgrp_comm ) call dscal (9, 1.d0 / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3), sigma, 1) @@ -555,7 +555,7 @@ CONTAINS enddo - call mp_sum( sigma, intra_pool_comm ) + call mp_sum( sigma, intra_bgrp_comm ) deallocate( dkernel_of_dk ) diff --git a/Modules/xc_vdW_DF.f90 b/Modules/xc_vdW_DF.f90 index b20ae9c01..ceab9f196 100644 --- a/Modules/xc_vdW_DF.f90 +++ b/Modules/xc_vdW_DF.f90 @@ -57,7 +57,7 @@ USE kinds, ONLY : dp USE constants, ONLY : pi, e2 USE kernel_table, ONLY : q_mesh, Nr_points, Nqs, r_max, q_cut, q_min, kernel, d2phi_dk2, dk USE mp, ONLY : mp_bcast, mp_sum, mp_barrier -USE mp_pools, ONLY : me_pool, nproc_pool, intra_pool_comm, root_pool +USE mp_bands, ONLY : intra_bgrp_comm USE io_global, ONLY : stdout, ionode USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft @@ -318,7 +318,7 @@ CONTAINS etxc = etxc + Ec_nl if (iverbosity > 0) then - call mp_sum(Ec_nl, intra_pool_comm) + call mp_sum(Ec_nl, intra_bgrp_comm) if (ionode) then write(stdout,'(/ / A)') " -----------------------------------------------" write(stdout,'(A, F15.8, A)') " Non-local corr. energy = ", Ec_nl, " Ry" @@ -512,7 +512,7 @@ CONTAINS etxc = etxc + Ec_nl if (iverbosity > 0) then - call mp_sum(Ec_nl, intra_pool_comm) + call mp_sum(Ec_nl, intra_bgrp_comm) if (ionode) then write(stdout,'(/ / A)') " -----------------------------------------------" write(stdout,'(A, F15.8, A)') " Non-local corr. energy = ", Ec_nl, " Ry" @@ -1751,7 +1751,7 @@ CONTAINS end do #ifdef __MPI - call mp_sum( sigma, intra_pool_comm ) + call mp_sum( sigma, intra_bgrp_comm ) #endif call dscal (9, 1.d0 / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3), sigma, 1) @@ -1836,7 +1836,7 @@ CONTAINS enddo #ifdef __MPI - call mp_sum( sigma, intra_pool_comm ) + call mp_sum( sigma, intra_bgrp_comm ) #endif deallocate( dkernel_of_dk )