scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Added to cp a subroutine to stop the code (similar to stop_pw). 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2011 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2005-07-10 21:42:23 +00:00
parent 9f7df9ee08
commit 78bdfd0237
5 changed files with 96 additions and 38 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
CPV/Makefile
View File

@ -103,6 +103,7 @@ smlam.o \
spharmonic.o \
spline.o \
stop_pw.o \
stop_run.o \
stress.o \
turbo.o \
util.o \

21
CPV/cpr.f90
View File

@ -81,10 +81,9 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
USE ions_nose, ONLY : gkbt, kbt, ndega, nhpcl, nhpdim, qnp, &
vnhp, xnhp0, xnhpm, xnhpp, atm2nhp, &
ions_nosevel, ions_noseupd, &
ions_nose_allocate, ions_nose_deallocate,&
tempw, ions_nose_nrg, &
ions_nose_shiftvar, gkbt2nhp, ekin2nhp, &
anum2nhp
ions_nose_allocate, tempw, &
ions_nose_nrg, ions_nose_shiftvar, &
gkbt2nhp, ekin2nhp, anum2nhp
USE electrons_nose, ONLY : qne, ekincw, xnhe0, xnhep, xnhem, &
vnhe, electrons_nose_nrg, &
electrons_nose_shiftvar, &
@ -1019,20 +1018,10 @@ SUBROUTINE cprmain( tau, fion_out, etot_out )
1975 FORMAT( /1X,'Scaled coordinates '/1X,'species',' atom #' )
1976 FORMAT( 1X,2I5,3F10.4 )
!
IF( ionode ) WRITE( stdout, 1977 )
IF ( ionode ) &
WRITE( stdout, '(5X,//,24("=")," end cp ",24("="),//)' )
!
CALL memory()
!
1977 FORMAT(5X,//'====================== end cprvan ======================',//)
!
! by Kostya
! Something is fishy here, when deallocate_modules_var is called
! IFC 8.0 and 8.1 spit out
!*** glibc detected *** free(): invalid next size (fast): 0x18b46af8 ***
!forrtl: error (76): IOT trap signal
! I could not find what is wrong ...
call ions_nose_deallocate()
CALL deallocate_modules_var()
!
RETURN
!

4
CPV/cprstart.f90
View File

@ -142,9 +142,7 @@ PROGRAM main
!
END IF
!
CALL environment_end( )
!
CALL mp_end()
CALL stop_run( .TRUE. )
!
STOP
!

74
CPV/stop_run.f90 Normal file
View File

@ -0,0 +1,74 @@
!
! Copyright (C) 2001-2004 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------------
SUBROUTINE stop_run( flag )
!----------------------------------------------------------------------------
!
! ... Close all files and synchronize processes before stopping.
!
USE io_global, ONLY : stdout, ionode
USE control_flags, ONLY : lpath, lneb, lsmd, lconstrain
USE io_files, ONLY : prefix
USE environment, ONLY : environment_end
USE input_parameters, ONLY : deallocate_input_parameters
USE path_variables, ONLY : path_deallocation
USE path_io_routines, ONLY : io_path_stop
USE constraints_module, ONLY : deallocate_constraint
USE ions_nose, ONLY : ions_nose_deallocate
USE mp, ONLY : mp_barrier, mp_end
!
IMPLICIT NONE
!
LOGICAL, INTENT(IN) :: flag
LOGICAL :: exst
!
!
CALL environment_end()
!
IF ( lpath ) CALL io_path_stop()
!
CALL mp_barrier()
!
CALL mp_end()
!
#ifdef __T3E
!
! ... set streambuffers off
!
CALL set_d_stream( 0 )
!
#endif
!
CALL ions_nose_deallocate()
CALL deallocate_modules_var()
CALL deallocate_input_parameters()
!
IF ( lconstrain ) CALL deallocate_constraint()
!
IF ( lneb ) THEN
!
CALL path_deallocation( 'neb' )
!
ELSE IF ( lsmd ) THEN
!
CALL path_deallocation( 'smd' )
!
END IF
!
IF ( flag ) THEN
!
STOP
!
ELSE
!
STOP 1
!
END IF
!
END SUBROUTINE stop_run

34
CPV/wannier.f90
View File

@ -355,7 +355,6 @@ MODULE wannier_subroutines
SUBROUTINE write_charge_and_exit( rhog )
!--------------------------------------------------------------------------
!
USE mp, ONLY : mp_end
USE wannier_base, ONLY : writev
!
IMPLICIT NONE
@ -368,9 +367,7 @@ MODULE wannier_subroutines
!
CALL write_rho_g( rhog )
!
CALL mp_end()
!
STOP 'write_charge_and_exit'
CALL stop_run( .TRUE. )
!
END IF
!
@ -387,7 +384,6 @@ MODULE wannier_subroutines
USE efcalc, ONLY : wf_efield
USE wannier_base, ONLY : nwf, calwf, jwf, wffort, iplot, iwf
USE wannier_module, ONLY : what1, wfc, utwf
USE mp, ONLY : mp_end
USE control_flags, ONLY : iprsta
!
IMPLICIT NONE
@ -418,28 +414,30 @@ MODULE wannier_subroutines
j=wffort+i-1
CALL rhoiofr (nfi,cm, irb, eigrb,bec,rhovan,rhor,rhog,rhos,enl,ekin,j)
END DO
CALL mp_end()
STOP 'wf_options 1'
!
CALL stop_run( .TRUE. )
!
END IF
!
IF (calwf.EQ.2) THEN
! calculate the overlap matrix
IF ( calwf == 2 ) THEN
!
! ... calculate the overlap matrix
!
jwf=1
!
CALL wf (calwf,cm(:,:,1,1),bec,eigr,eigrb,taub,irb,b1,b2,b3,utwf,becdr,what1,wfc,jwf,ibrav)
CALL mp_end()
STOP 'wf_options 2'
!
CALL stop_run( .TRUE. )
!
END IF
!
IF (calwf.EQ.5) THEN
!
jwf=iplot(1)
CALL wf (calwf,cm(:,:,1,1),bec,eigr,eigrb,taub,irb,b1,b2,b3,utwf,becdr,what1,wfc,jwf,ibrav)
CALL mp_end()
STOP 'wf_options 5'
!
CALL stop_run( .TRUE. )
!
END IF
!
! ... End Wannier Function options - M.S
@ -652,7 +650,6 @@ MODULE wannier_subroutines
USE efcalc, ONLY : wf_efield
USE wannier_base, ONLY : nwf, calwf, jwf, wffort, iplot, iwf
USE wannier_module, ONLY : what1, wfc, utwf
USE mp, ONLY : mp_end
USE control_flags, ONLY : iprsta
USE electrons_base, ONLY : nbsp
USE gvecw, ONLY : ngw
@ -711,8 +708,7 @@ MODULE wannier_subroutines
vnhh, velh, ecut, ecutw, delt, pmass, ibrav, celldm, &
fion, tps, mat_z, occ_f )
!
CALL mp_end()
STOP 'wf_closing_options 4'
CALL stop_run( .TRUE. )
!
END IF
!