mirror of https://gitlab.com/QEF/q-e.git
147 lines
3.7 KiB
Fortran
147 lines
3.7 KiB
Fortran
!
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! Copyright (C) 2001-2006 Quantum-ESPRESSO 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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SUBROUTINE stop_run( 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 : ionode
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USE control_flags, ONLY : lpath, twfcollect, lconstrain, &
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lcoarsegrained
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USE io_files, ONLY : iunwfc, iunigk, iunefield
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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 constraints_module, ONLY : deallocate_constraint
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USE metadyn_vars, ONLY : deallocate_metadyn_vars
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USE mp, ONLY : mp_barrier, mp_end
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USE bp, ONLY : lelfield
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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, opnd
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!
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!
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IF ( lpath ) THEN
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!
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CALL io_path_stop()
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!
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ELSE
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!
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! ... here we write all the data required to restart
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!
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CALL punch( 'all' )
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!
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END IF
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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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INQUIRE( UNIT = iunwfc, OPENED = opnd )
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!
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IF ( opnd ) CLOSE( UNIT = iunwfc, STATUS = 'DELETE' )
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!
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ELSE
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!
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INQUIRE( UNIT = iunwfc, OPENED = opnd )
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!
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IF ( opnd ) 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( 4, 'restart', 'UNFORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, 'update', 'FORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, 'para', 'FORMATTED', exst )
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CLOSE( UNIT = 4, STATUS = 'DELETE' )
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!
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CALL seqopn( 4, '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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! ... close unit for electric field if needed
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!
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IF ( lelfield ) THEN
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!
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INQUIRE( UNIT = iunefield, OPENED = opnd )
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!
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IF ( opnd ) CLOSE( UNIT = iunefield, STATUS = 'KEEP' )
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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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INQUIRE( UNIT = iunigk, OPENED = opnd )
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!
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IF ( opnd ) 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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#if defined (__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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!
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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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IF ( lconstrain ) CALL deallocate_constraint()
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!
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IF ( lcoarsegrained ) CALL deallocate_metadyn_vars()
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!
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IF ( lpath ) CALL path_deallocation()
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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_run
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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_run( .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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