[Pw_forum] How to do clean stop during running job

[Venkataramana Imandi]

Dear Dr. Lorenzo Paulatto,

According to your suggestions, I got clean stop during running job.

Thanks again for your kind help.


On Fri, Oct 2, 2015 at 10:56 PM, Venkataramana Imandi <
venkataramana.imandi at gmail.com> wrote:

> Dear all,
>
> In the manual clean stop occurs as follows.
> 1. prefix.EXIT file is created in the execution directory.
>  In my calculations, prefix.EXIT file is not created (prefix name given in
> the control namelist) during the calculations.
>  If it is created in the execution directory, how to stop calculations
> (please suggest command prompt).
> 2. signal trapping
>  add \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to \mbox{MANUAL\_DFLAGS} in the
> make.sys file for clean stop.
>  But I don't know where and which position the above command add in the
> make.sys file (attached make.sys file) and please suggest me.
>  I tried several ways with command as follows.
>  qsig jobid
>  qsig -s SIGTERM jobid
>  qsig -s SIGTERM jobidname
>
>  the above commands do not give clean stop, that means compilation is
> required with \mbox{"-D\_\_TERMINATE\_GRACEFULLY"} to \mbox{MANUAL\_DFLAGS}
> in the make.sys file.
>  Please suggest, how to do clean stop in the QE calculations.
>
> make.sys file:
>
> # make.sys.  Generated from make.sys.in by configure.
>
> # compilation rules
>
> .SUFFIXES :
> .SUFFIXES : .o .c .f .f90
>
> # most fortran compilers can directly preprocess c-like directives: use
> #       $(MPIF90) $(F90FLAGS) -c $<
> # if explicit preprocessing by the C preprocessor is needed, use:
> #       $(CPP) $(CPPFLAGS) $< -o $*.F90
> #       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
> # remember the tabulator in the first column !!!
>
> .f90.o:
>         $(MPIF90) $(F90FLAGS) -c $<
>
> # .f.o and .c.o: do not modify
>
> .f.o:
>         $(F77) $(FFLAGS) -c $<
>
> .c.o:
>         $(CC) $(CFLAGS)  -c $<
>
>
>
> # topdir for linking espresso libs with plugins
> TOPDIR = /soft/espresso-5.1.2-gnu
>
> # DFLAGS  = precompilation options (possible arguments to -D and -U)
> #           used by the C compiler and preprocessor
> # FDFLAGS = as DFLAGS, for the f90 compiler
> # See include/defs.h.README for a list of options and their meaning
> # With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
> # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
>
> # MANUAL_DFLAGS  = additional precompilation option(s), if desired
> #                  You may use this instead of tweaking DFLAGS and FDFLAGS
> #                  BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
> MANUAL_DFLAGS  =
> DFLAGS         =  -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
> $(MANUAL_DFLAGS)
> FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
>
> # IFLAGS = how to locate directories where files to be included are
>
> # In most cases, IFLAGS = -I../include
>
> IFLAGS         = -I../include
>
> # MOD_FLAGS = flag used by f90 compiler to locate modules
> # Each Makefile defines the list of needed modules in MODFLAGS
>
> MOD_FLAG      = -I
>
> # Compilers: fortran-90, fortran-77, C
> # If a parallel compilation is desired, MPIF90 should be a fortran-90
> # compiler that produces executables for parallel execution using MPI
> # (such as for instance mpif90, mpf90, mpxlf90,...);
> # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
> # If you have a parallel machine but no suitable candidate for MPIF90,
> # try to specify the directory containing "mpif.h" in IFLAGS
> # and to specify the location of MPI libraries in MPI_LIBS
>
> MPIF90         = mpif90
> #F90           = gfortran
> CC             = cc
> F77            = gfortran
>
> # C preprocessor and preprocessing flags - for explicit preprocessing,
> # if needed (see the compilation rules above)
> # preprocessing flags must include DFLAGS and IFLAGS
>
> CPP            = cpp
> CPPFLAGS       = -P -C -traditional $(DFLAGS) $(IFLAGS)
>
> # compiler flags: C, F90, F77
> # C flags must include DFLAGS and IFLAGS
> # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
> syntax
>
> CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
> F90FLAGS       = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(IFLAGS)
> $(MODFLAGS)
> FFLAGS         = -O3 -g
>
> # compiler flags without optimization for fortran-77
> # the latter is NEEDED to properly compile dlamch.f, used by lapack
>
> FFLAGS_NOOPT   = -O0 -g
>
> # compiler flag needed by some compilers when the main is not fortran
> # Currently used for YamboFFLAGS_NOMAIN   =
>
> # Linker, linker-specific flags (if any)
> # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
>
> LD             = mpif90
> LDFLAGS        = -g -pthread
> LD_LIBS        =
>
> # External Libraries (if any) : blas, lapack, fft, MPI
>
> # If you have nothing better, use the local copy :
> # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
> # BLAS_LIBS_SWITCH = internal
>
> BLAS_LIBS      =  -lblas
> BLAS_LIBS_SWITCH = external
>
> # If you have nothing better, use the local copy :
> # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
> # LAPACK_LIBS_SWITCH = internal
> # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
> # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
>
> LAPACK_LIBS    =  -llapack  -lblas
> LAPACK_LIBS_SWITCH = external
>
> ELPA_LIBS_SWITCH = disabled
> SCALAPACK_LIBS =
>
> # nothing needed here if the the internal copy of FFTW is compiled
> # (needs -D__FFTW in DFLAGS)
>
> FFT_LIBS       =
>
> # For parallel execution, the correct path to MPI libraries must
> # be specified in MPI_LIBS (except for IBM if you use mpxlf)
>
> MPI_LIBS       =
>
> # IBM-specific: MASS libraries, if available and if -D__MASS is defined in
> FDFLAGS
>
> MASS_LIBS      =
>
> # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
> AR             = ar
> ARFLAGS        = ruv
>
> # ranlib command. If ranlib is not needed (it isn't in most cases) use
> # RANLIB = echo
>
> RANLIB         = ranlib
>
> # all internal and external libraries - do not modify
>
> FLIB_TARGETS   = all
>
> LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> ../iotk/src/libiotk.a
> LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS)
> $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
>
> # wget or curl - useful to download from network
> WGET = wget -O
>
> # Install directory
> PREFIX = $(INSTALLDIR)
>
>
>
> venkataramana
> PhD student
> IIT Bombay
> Mumbai
>



-- 
venkataramana
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