mirror of https://gitlab.com/QEF/q-e.git
130 lines
3.3 KiB
Fortran
130 lines
3.3 KiB
Fortran
!
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! Copyright (C) 2001-2004 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!----------------------------------------------------------------------------
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SUBROUTINE stop_pw( flag )
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!----------------------------------------------------------------------------
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!
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! ... Close all files and synchronize processes before stopping.
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! ... Called at the end of the run with flag = .TRUE. (removes 'restart')
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! ... or during execution with flag = .FALSE. (does not remove 'restart')
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!
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USE io_global, ONLY : stdout, ionode
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USE control_flags, ONLY : lpath, lneb, lsmd, twfcollect
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USE io_files, ONLY : prefix, iunwfc, iunigk, iunres
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USE input_parameters, ONLY : deallocate_input_parameters
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USE path_variables, ONLY : path_deallocation
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USE path_io_routines, ONLY : io_path_stop
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USE mp, ONLY : mp_barrier, mp_end
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!
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IMPLICIT NONE
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!
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LOGICAL, INTENT(IN) :: flag
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LOGICAL :: exst
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!
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!
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IF ( lpath ) CALL io_path_stop()
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!
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! ... iunwfc contains wavefunctions and is kept open during
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! ... the execution - close the file and save it (or delete it
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! ... if the wavefunctions are already stored in the .save file)
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!
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IF ( twfcollect .AND. flag ) THEN
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!
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CLOSE( UNIT = iunwfc, STATUS = 'DELETE' )
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!
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ELSE
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!
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CLOSE( UNIT = iunwfc, STATUS = 'KEEP' )
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!
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END IF
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!
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IF ( flag .AND. ionode ) THEN
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!
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! ... all other files must be reopened and removed
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!
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CALL seqopn( iunres, 'restart', 'UNFORMATTED', exst )
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CLOSE( UNIT = iunres, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, TRIM( prefix ) // '.bfgs', 'UNFORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, TRIM( prefix ) // '.md', 'FORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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!CALL seqopn( 4, TRIM( prefix ) // '.para', 'FORMATTED', exst )
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!CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, TRIM( prefix ) // '.BLOCK', 'FORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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END IF
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!
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! ... iunigk is kept open during the execution - close and remove
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!
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CLOSE( UNIT = iunigk, STATUS = 'DELETE' )
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!
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CALL print_clock_pw()
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!
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CALL mp_barrier()
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!
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CALL mp_end()
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!
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#ifdef __T3E
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!
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! ... set streambuffers off
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!
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CALL set_d_stream( 0 )
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#endif
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!
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CALL clean_pw(.true.)
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!
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CALL deallocate_input_parameters()
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!
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! ... deallocation of variables specific of "path" optimizations
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!
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IF ( lneb ) THEN
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!
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CALL path_deallocation( 'neb' )
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!
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ELSE IF ( lsmd ) THEN
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!
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CALL path_deallocation( 'smd' )
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!
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END IF
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!
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IF ( flag ) THEN
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!
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STOP
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!
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ELSE
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!
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STOP 1
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!
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END IF
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!
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END SUBROUTINE stop_pw
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!
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!
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!----------------------------------------------------------------------------
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SUBROUTINE closefile()
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!----------------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout
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!
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! ... Close all files and synchronize processes before stopping
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! ... Called by "sigcatch" when it receives a signal
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!
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WRITE( stdout,'(5X,"Signal Received, stopping ... ")')
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!
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CALL stop_pw( .FALSE. )
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!
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RETURN
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!
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END SUBROUTINE closefile
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