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quantum-espresso
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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
This commit is contained in:
degironc 2015-11-05 03:49:57 +00:00
parent 515d8387db
commit c5b621f845
2 changed files with 9 additions and 9 deletions
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8
Modules/xc_rVV10.f90
View File

@ -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 )

10
Modules/xc_vdW_DF.f90
View File

@ -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 )