diff --git a/PW/src/sum_band.f90 b/PW/src/sum_band.f90 index 26e8fcd6d..a454b4256 100644 --- a/PW/src/sum_band.f90 +++ b/PW/src/sum_band.f90 @@ -195,8 +195,6 @@ SUBROUTINE sum_band() CALL sum_band_k() ! ENDIF - !$acc update host(rho%of_r) - !$acc exit data delete(rho%of_r, rho) ! IF (noncolin) THEN !$acc exit data delete(psic_nc) @@ -216,13 +214,15 @@ SUBROUTINE sum_band() ! ! ... sum charge density over pools (distributed k-points) and bands ! + !$acc update host(rho%of_r) + !$acc exit data delete(rho%of_r) + !$acc exit data delete(rho) CALL mp_sum( rho%of_r, inter_pool_comm ) CALL mp_sum( rho%of_r, inter_bgrp_comm ) IF (sic) then CALL mp_sum( rho%pol_r, inter_pool_comm ) CALL mp_sum( rho%pol_r, inter_bgrp_comm ) END IF - IF ( noncolin .AND. .NOT. domag ) rho%of_r(:,2:4)=0.D0 ! ! ... bring the unsymmetrized rho(r) to G-space ! @@ -733,10 +733,6 @@ SUBROUTINE sum_band() ! IF (domag) THEN CALL get_rho_domag( rho%of_r(:,:), dffts%nnr, w1, psic_nc(1:,1:) ) - ELSE - !$acc kernels - rho%of_r(:,2:4) = 0.0_DP - !$acc end kernels ENDIF ! ENDIF diff --git a/test-suite/run-ph.sh b/test-suite/run-ph.sh index dcf4e6559..99b888c83 100755 --- a/test-suite/run-ph.sh +++ b/test-suite/run-ph.sh @@ -1,6 +1,6 @@ #!/bin/bash # -# Copyright (C) 2001 Quantum ESPRESSO +# Copyright (C) 2024 Quantum ESPRESSO # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License @@ -93,6 +93,6 @@ then elif [[ "$1" == "9" ]] then echo "Running DYNMAT ... " - ${ESPRESSO_ROOT}/bin/dynmat.x < $2 > $3 2> $4 + ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/dynmat.x < $2 > $3 2> $4 fi