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