<div>hi everyone:</div>
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<div>i just update the pwscf version to 4.3. the install is finish, then i run the example 14 to test the install is ok or not, but the error exits.</div>
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<div>i run it ./run_exampel, not use mpirun....., but the error seems to be mpi. i am wondering. i search the forum, someone has encountered the similaer problem, but no answer here. </div>
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<div>my install has problem? (there is only warning during install) i also paste the make.sys here, someone would help me i will be aggreciated. thanks a lot !!! </div>
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<div><font color="#ff6666">the error information :</font></div>
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<div>/home/yxu/espresso-4.3/espresso-4.3/examples/example15 : starting<br> <br>This example shows how to use pw.x and ph.x to calculate<br>the Raman tensor for AlAs.<br> <br> executables directory: /home/yxu/espresso-4.3/bin<br>
pseudo directory: /home/yxu/espresso-4.3/pseudo<br> temporary directory: /home/yxu/tmp<br> checking that needed directories and files exist... done<br> <br> running pw.x as: /home/yxu/espresso-4.3/bin/pw.x <br>
running ph.x as: /home/yxu/espresso-4.3/bin/ph.x <br> <br> cleaning /home/yxu/tmp... done<br> running the scf calculation... done<br> running the response calculation...[unset]: aborting job:<br>application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0<br>
done<br> <br>/home/yhxu/espresso-4.3/espresso-4.3/examples/example15: done<br clear="all"></div>
<div>- - -- - -- ----- -- ----- ------ ------------------------------------------------------------------------------------</div>
<div><font color="#ff6666">the make.sys ?( intel compier 11.1-072, intel mpi, intel MKL)</font></div>
<div><font color="#ff6666"></font> </div>
<div># 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># 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>DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA<br>FDFLAGS = $(DFLAGS)<br> <br># IFLAGS = how to locate directories where files to be included are<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 = mpiifort<br>#F90 = ifort<br>CC = icc<br>F77 = ifort<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 -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) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)<br>
FFLAGS = -O2 -assume byterecl -g -traceback -par-report0 -vec-report0<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 -assume byterecl -g -traceback<br>
<br># Linker, linker-specific flags (if any)<br># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty<br> <br>LD = mpiifort<br>LDFLAGS = -static-intel<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 =-L/home/yxu/intel/Compiler/11.1/072/ifort/mkl/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -i-static<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 = -L/home/yxu/intel/Compiler/11.1/072/ifort/mkl/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -i-static<br>LAPACK_LIBS_SWITCH = external<br>
<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 = -lfftw3xf<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>
<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># topdir for linking espresso libs with plugins<br>TOPDIR = /home/giannozz/CVS/espresso<br> </div>
<div><br>-- <br>Yuehua Xu<br>Group of Computational Condensed Matter Physics, <br>National Laboratory of Solid State Microstructures and Department of Physics, <br>Nanjing University,<br> Nanjing 210093,<br> P. R. China<br>
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