[Pw_forum] How to do clean stop during running job

[Venkataramana Imandi]

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
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