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Check when reading or writing "occup" and "paw" files were not parallel-safe 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5489 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-03-31 19:09:55 +00:00
parent 98c33296cb
commit 4a00e6dca9
2 changed files with 44 additions and 30 deletions
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4
Modules/xml_io_base.f90
View File

@ -432,7 +432,7 @@ MODULE xml_io_base
SUBROUTINE save_print_counter( iter, outdir, wunit )
!------------------------------------------------------------------------
!
! ... a counter indicating the last successful pritout iteration is saved
! ... a counter indicating the last successful printout iteration is saved
!
USE io_global, ONLY : ionode, ionode_id
USE mp_global, ONLY : intra_image_comm
@ -484,7 +484,7 @@ MODULE xml_io_base
SUBROUTINE read_print_counter( nprint_nfi, outdir, runit )
!------------------------------------------------------------------------
!
! ... the counter indicating the last successful pritout iteration
! ... the counter indicating the last successful printout iteration
! ... is read here
!
USE io_global, ONLY : ionode, ionode_id

70
PW/io_rho_xml.f90
View File

@ -37,41 +37,57 @@ MODULE io_rho_xml
USE ldaU, ONLY : lda_plus_u
USE funct, ONLY : dft_is_meta
USE io_files, ONLY : iunocc, iunpaw
USE io_global, ONLY : ionode,stdout
USE io_global, ONLY : ionode, ionode_id, stdout
USE scf, ONLY : scf_type
USE mp_global, ONLY : intra_image_comm
USE mp, ONLY : mp_bcast
!
IMPLICIT NONE
TYPE(scf_type), INTENT(IN) :: rho
INTEGER, INTENT(IN) :: nspin
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: extension
LOGICAL :: lexist
INTEGER :: ierr
! Use the equivalent routine to write real space density
CALL write_rho_only( rho%of_r, nspin, extension )
! Then write the otehr terms to separate files
IF ( ionode ) THEN
! Then write the other terms to separate files
IF ( lda_plus_u ) THEN
!
IF ( lda_plus_u ) THEN
IF ( ionode ) THEN
CALL seqopn( iunocc, 'occup', 'FORMATTED', lexist )
WRITE( iunocc, * , err = 101) rho%ns
WRITE( iunocc, * , iostat = ierr) rho%ns
END IF
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
IF ( ierr/=0 ) CALL errore('write_rho_general', 'Writing ldaU ns', 1)
IF ( ionode ) THEN
CLOSE( UNIT = iunocc, STATUS = 'KEEP' )
ENDIF
!
IF ( okpaw ) THEN
END IF
!
IF ( okpaw ) THEN
!
IF ( ionode ) THEN
CALL seqopn( iunpaw, 'paw', 'FORMATTED', lexist )
WRITE( iunpaw, * , err = 102) rho%bec
WRITE( iunpaw, * , iostat = ierr) rho%bec
END IF
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
IF ( ierr/=0 ) CALL errore('write_rho_general', 'Writing PAW becsum',1)
IF ( ionode ) THEN
CLOSE( UNIT = iunpaw, STATUS = 'KEEP' )
ENDIF
!
IF ( dft_is_meta() ) THEN
WRITE(stdout,'(5x,"Warning: cannot save meta-gga kinetic terms: not implemented.")')
ENDIF
END IF
!
IF ( dft_is_meta() ) THEN
WRITE(stdout,'(5x,"Warning: cannot save meta-gga kinetic terms: not implemented.")')
ENDIF
RETURN
101 CALL errore('write_rho_general', 'Writing ldaU ns', 1)
102 CALL errore('write_rho_general', 'Writing PAW becsum', 1)
END SUBROUTINE write_rho_general
SUBROUTINE read_rho_general( rho, nspin, extension )
@ -79,17 +95,17 @@ MODULE io_rho_xml
USE ldaU, ONLY : lda_plus_u
USE funct, ONLY : dft_is_meta
USE io_files, ONLY : iunocc, iunpaw
USE io_global, ONLY : ionode,stdout
USE io_global, ONLY : ionode, ionode_id, stdout
USE scf, ONLY : scf_type
!USE mp_global, ONLY : intra_pool_comm, inter_pool_comm
USE mp_global, ONLY : intra_image_comm
USE mp, ONLY : mp_sum
USE mp, ONLY : mp_bcast, mp_sum
!
IMPLICIT NONE
TYPE(scf_type), INTENT(INOUT) :: rho
INTEGER, INTENT(IN) :: nspin
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: extension
LOGICAL :: lexist
INTEGER :: ierr
! Use the equivalent routine to write real space density
CALL read_rho_only( rho%of_r, nspin, extension )
@ -100,43 +116,41 @@ MODULE io_rho_xml
!
IF ( ionode ) THEN
CALL seqopn( iunocc, 'occup', 'FORMATTED', lexist )
READ( UNIT = iunocc, FMT = *, err=101 ) rho%ns
READ( UNIT = iunocc, FMT = *, iostat = ierr ) rho%ns
END IF
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
IF ( ierr/=0 ) CALL errore('read_rho_general', 'Reading ldaU ns', 1)
IF ( ionode ) THEN
CLOSE( UNIT = iunocc, STATUS = 'KEEP')
ELSE
rho%ns(:,:,:,:) = 0.D0
END IF
CALL mp_sum(rho%ns, intra_image_comm)
! CALL mp_sum( rho%ns, intra_pool_comm )
! CALL mp_sum( rho%ns, inter_pool_comm )
!
END IF
!
! Also the PAW coefficients are needed:
IF ( okpaw ) THEN
!
IF ( ionode ) THEN
CALL seqopn( iunpaw, 'paw', 'FORMATTED', lexist )
READ( UNIT = iunpaw, FMT = *, err=102 ) rho%bec
READ( UNIT = iunpaw, FMT = *, iostat=ierr ) rho%bec
END IF
CALL mp_bcast( ierr, ionode_id, intra_image_comm )
IF ( ierr/=0 ) CALL errore('read_rho_general', 'Reading PAW becsum',1)
IF ( ionode ) THEN
CLOSE( UNIT = iunpaw, STATUS = 'KEEP')
ELSE
rho%bec(:,:,:) = 0.D0
END IF
CALL mp_sum(rho%bec, intra_image_comm)
! CALL mp_sum( rho%bec, intra_pool_comm )
! CALL mp_sum( rho%bec, inter_pool_comm )
!
END IF
!
IF ( dft_is_meta() ) THEN
!
IF ( ionode ) THEN
WRITE(stdout,'(5x,"Warning: cannot recover meta-gga kinetic terms: not implemented.")')
END IF
WRITE(stdout,'(5x,"Warning: cannot read meta-gga kinetic terms: not implemented.")')
END IF
RETURN
101 CALL errore('read_rho_general', 'Reading ldaU ns', 1)
102 CALL errore('read_rho_general', 'Reading PAW becsum', 1)
END SUBROUTINE read_rho_general
!
!------------------------------------------------------------------------