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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear QE users,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am using Quantum espresso 6.3 to do phonon calculations. In the scf calculation, it works well, but it run into crash in the phonon calculations with the message:</p><p class=MsoNormal>###############################################################################</p><p class=MsoNormal> Alpha used in Ewald sum = 0.3000</p><p class=MsoNormal> PHONON : 16.19s CPU 17.35s WALL</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> Representation # 1 mode # 1</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> Self-consistent Calculation</p><p class=MsoNormal>forrtl: severe (174): SIGSEGV, segmentation fault occurred</p><p class=MsoNormal>Image PC Routine Line Source</p><p class=MsoNormal>ph.x 00000000035BB38D Unknown Unknown Unknown</p><p class=MsoNormal>libpthread-2.12.s 00000036BE60F710 Unknown Unknown Unknown</p><p class=MsoNormal>libmkl_avx.so 00007FC2CA1DDC12 mkl_blas_avx_xzdo Unknown Unknown</p><p class=MsoNormal>forrtl: severe (174): SIGSEGV, segmentation fault occurred</p><p class=MsoNormal>Image PC Routine Line Source</p><p class=MsoNormal>ph.x 00000000035BB38D Unknown Unknown Unknown</p><p class=MsoNormal>libpthread-2.12.s 00000036BE60F710 Unknown Unknown Unknown</p><p class=MsoNormal>libmkl_avx.so 00007F9460F8AC12 mkl_blas_avx_xzdo Unknown Unknown</p><p class=MsoNormal>forrtl: severe (174): SIGSEGV, segmentation fault occurred</p><p class=MsoNormal>Image PC Routine Line Source</p><p class=MsoNormal>ph.x 00000000035BB38D Unknown Unknown Unknown</p><p class=MsoNormal>libpthread-2.12.s 00000036BE60F710 Unknown Unknown Unknown</p><p class=MsoNormal>libmkl_avx.so 00007F88220F7C12 mkl_blas_avx_xzdo Unknown Unknown</p><p class=MsoNormal>forrtl: severe (174): SIGSEGV, segmentation fault occurred</p><p class=MsoNormal>Image PC Routine Line Source</p><p class=MsoNormal>ph.x 00000000035BB38D Unknown Unknown Unknown</p><p class=MsoNormal>libpthread-2.12.s 00000036BE60F710 Unknown Unknown Unknown</p><p class=MsoNormal>libmkl_avx.so 00007FE42FDB9C12 mkl_blas_avx_xzdo Unknown Unknown</p><p class=MsoNormal>###############################################################################<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>It is compiled with intel compiler of 2018. The configuration is like:<o:p></o:p></p><p class=MsoNormal>###############################################################################<o:p></o:p></p><p class=MsoNormal>#!/bin/bash</p><p class=MsoNormal>source switch_to_2018a</p><p class=MsoNormal>module load intel/2018a</p><p class=MsoNormal>export LAPACK_LIBS="${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_core.a"</p><p class=MsoNormal>export FFT_LIBS="${MKLROOT}/lib/intel64/libmkl_cdft_core.a ${MKLROOT}/lib/intel64/libfftw3xc_intel.a ${MKLROOT}/lib/intel64/libfftw3xf_intel.a ${MKLROOT}/lib/intel64/libfftw3xc_intel_pic.a ${MKLROOT}/lib/intel64/libfftw3xf_intel_pic.a ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_core.a"</p><p class=MsoNormal>./configure LIBDIRS="/apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/" MPIF90=mpiifort F90=ifort CC=icc --enable-parallel --disable-openmp --with-scalapack=intel</p><p class=MsoNormal>###############################################################################<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>And the make.inc file generated by configure is:<o:p></o:p></p><p class=MsoNormal>###############################################################################<o:p></o:p></p><p class=MsoNormal># make.inc. Generated from make.inc.in by configure.<o:p></o:p></p><p class=MsoNormal># compilation rules<o:p></o:p></p><p class=MsoNormal>.SUFFIXES :<o:p></o:p></p><p class=MsoNormal>.SUFFIXES : .o .c .f .f90<o:p></o:p></p><p class=MsoNormal># most fortran compilers can directly preprocess c-like directives: use<o:p></o:p></p><p class=MsoNormal># $(MPIF90) $(F90FLAGS) -c $<<o:p></o:p></p><p class=MsoNormal># if explicit preprocessing by the C preprocessor is needed, use:<o:p></o:p></p><p class=MsoNormal># $(CPP) $(CPPFLAGS) $< -o $*.F90<o:p></o:p></p><p class=MsoNormal># $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o<o:p></o:p></p><p class=MsoNormal># remember the tabulator in the first column !!!<o:p></o:p></p><p class=MsoNormal>.f90.o:<o:p></o:p></p><p class=MsoNormal> $(MPIF90) $(F90FLAGS) -c $<<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># .f.o and .c.o: do not modify<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>.f.o:<o:p></o:p></p><p class=MsoNormal> $(F77) $(FFLAGS) -c $<<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>.c.o:<o:p></o:p></p><p class=MsoNormal> $(CC) $(CFLAGS) -c $<<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># Top QE directory, useful for locating libraries, linking QE with plugins<o:p></o:p></p><p class=MsoNormal># The following syntax should always point to TOPDIR:<o:p></o:p></p><p class=MsoNormal>TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))<o:p></o:p></p><p class=MsoNormal># if it doesn't work, uncomment the following line (edit if needed):<o:p></o:p></p><p class=MsoNormal># TOPDIR = /data/leuven/319/vsc31903/Soft/QE_6.3/QE_6.3_mpiifort<o:p></o:p></p><p class=MsoNormal># DFLAGS = precompilation options (possible arguments to -D and -U)<o:p></o:p></p><p class=MsoNormal># used by the C compiler and preprocessor<o:p></o:p></p><p class=MsoNormal># To use libxc (v>=3.0.1), add -D__LIBXC to DFLAGS<o:p></o:p></p><p class=MsoNormal># See include/defs.h.README for a list of options and their meaning<o:p></o:p></p><p class=MsoNormal># With the exception of IBM xlf, FDFLAGS = $(DFLAGS)<o:p></o:p></p><p class=MsoNormal># For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas<o:p></o:p></p><p class=MsoNormal># MANUAL_DFLAGS = additional precompilation option(s), if desired<o:p></o:p></p><p class=MsoNormal># BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS<o:p></o:p></p><p class=MsoNormal>MANUAL_DFLAGS =<o:p></o:p></p><p class=MsoNormal>DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK<o:p></o:p></p><p class=MsoNormal>FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)<o:p></o:p></p><p class=MsoNormal># IFLAGS = how to locate directories with *.h or *.f90 file to be included<o:p></o:p></p><p class=MsoNormal># typically -I$(TOPDIR)/include -I/some/other/directory/<o:p></o:p></p><p class=MsoNormal># the latter contains .e.g. files needed by FFT libraries<o:p></o:p></p><p class=MsoNormal># for libxc add -I/path/to/libxc/include/<o:p></o:p></p><p class=MsoNormal>IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/ -I/apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/include<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># MOD_FLAG = flag used by f90 compiler to locate modules<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>MOD_FLAG = -I<o:p></o:p></p><p class=MsoNormal># BASEMOD_FLAGS points to directories containing basic modules,<o:p></o:p></p><p class=MsoNormal># while BASEMODS points to the corresponding module libraries<o:p></o:p></p><p class=MsoNormal># Each Makefile can add directories to MODFLAGS and libraries to QEMODS<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/iotk/src \<o:p></o:p></p><p class=MsoNormal> $(MOD_FLAG)$(TOPDIR)/Modules \<o:p></o:p></p><p class=MsoNormal> $(MOD_FLAG)$(TOPDIR)/FFTXlib \<o:p></o:p></p><p class=MsoNormal> $(MOD_FLAG)$(TOPDIR)/LAXlib \<o:p></o:p></p><p class=MsoNormal> $(MOD_FLAG)$(TOPDIR)/UtilXlib \<o:p></o:p></p><p class=MsoNormal> $(MOD_FLAG)$(TOPDIR)/FoX/finclude<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># Compilers: fortran-90, fortran-77, C<o:p></o:p></p><p class=MsoNormal># If a parallel compilation is desired, MPIF90 should be a fortran-90<o:p></o:p></p><p class=MsoNormal># compiler that produces executables for parallel execution using MPI<o:p></o:p></p><p class=MsoNormal># (such as for instance mpif90, mpf90, mpxlf90,...);<o:p></o:p></p><p class=MsoNormal># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)<o:p></o:p></p><p class=MsoNormal># If you have a parallel machine but no suitable candidate for MPIF90,<o:p></o:p></p><p class=MsoNormal># try to specify the directory containing "mpif.h" in IFLAGS<o:p></o:p></p><p class=MsoNormal># and to specify the location of MPI libraries in MPI_LIBS<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>MPIF90 = mpiifort<o:p></o:p></p><p class=MsoNormal>F90 = ifort<o:p></o:p></p><p class=MsoNormal>CC = icc<o:p></o:p></p><p class=MsoNormal>F77 = ifort<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )</p><p class=MsoNormal>GPU_ARCH=</p><p class=MsoNormal># CUDA runtime (Pascal: 8.0, Volta: 9.0)</p><p class=MsoNormal>CUDA_RUNTIME=</p><p class=MsoNormal># CUDA F90 Flags</p><p class=MsoNormal>CUDA_F90FLAGS=</p><p class=MsoNormal># C preprocessor and preprocessing flags - for explicit preprocessing,</p><p class=MsoNormal># if needed (see the compilation rules above)</p><p class=MsoNormal># preprocessing flags must include DFLAGS and IFLAGS</p><p class=MsoNormal>CPP = cpp</p><p class=MsoNormal>CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)</p><p class=MsoNormal># compiler flags: C, F90, F77</p><p class=MsoNormal># C flags must include DFLAGS and IFLAGS</p><p class=MsoNormal># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</p><p class=MsoNormal>CFLAGS = -O3 $(DFLAGS) $(IFLAGS)</p><p class=MsoNormal>F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)</p><p class=MsoNormal>FFLAGS = -O2 -assume byterecl -g -traceback</p><p class=MsoNormal># compiler flags without optimization for fortran-77</p><p class=MsoNormal># the latter is NEEDED to properly compile dlamch.f, used by lapack</p><p class=MsoNormal>FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback</p><p class=MsoNormal># compiler flag needed by some compilers when the main program is not fortran</p><p class=MsoNormal># Currently used for Yambo</p><p class=MsoNormal>FFLAGS_NOMAIN = -nofor_main</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># Linker, linker-specific flags (if any)</p><p class=MsoNormal># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</p><p class=MsoNormal># for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf90 -lxc</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>LD = mpiifort</p><p class=MsoNormal>LDFLAGS = -static-intel</p><p class=MsoNormal>LD_LIBS =</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># External Libraries (if any) : blas, lapack, fft, MPI</p><p class=MsoNormal># If you have nothing better, use the local copy via "--with-netlib" :</p><p class=MsoNormal># BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a</p><p class=MsoNormal># BLAS_LIBS_SWITCH = internal</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core</p><p class=MsoNormal>BLAS_LIBS_SWITCH = external</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># If you have nothing better, use the local copy via "--with-netlib" :</p><p class=MsoNormal># LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a</p><p class=MsoNormal># LAPACK_LIBS_SWITCH = internal</p><p class=MsoNormal># For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !</p><p class=MsoNormal># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</p><p class=MsoNormal>LAPACK_LIBS = /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_lapack95_lp64.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_sequential.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_gf_lp64.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_core.a</p><p class=MsoNormal>LAPACK_LIBS_SWITCH = external</p><p class=MsoNormal>SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># nothing needed here if the the internal copy of FFTW is compiled</p><p class=MsoNormal># (needs -D__FFTW in DFLAGS)</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>FFT_LIBS = /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_cdft_core.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libfftw3xc_intel.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libfftw3xf_intel.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libfftw3xc_intel_pic.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libfftw3xf_intel_pic.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_gf_lp64.a /apps/leuven/thinking/2018a/software/imkl/2018.1.163-iimpi-2018a/mkl/lib/intel64/libmkl_core.a</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal># HDF5</p><p class=MsoNormal>HDF5_LIB =</p><p class=MsoNormal>FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\</p><p class=MsoNormal> -lFoX_utils -lFoX_fsys</p><p class=MsoNormal>FOX_FLAGS =</p><p class=MsoNormal># For parallel execution, the correct path to MPI libraries must</p><p class=MsoNormal># be specified in MPI_LIBS (except for IBM if you use mpxlf)</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>MPI_LIBS =</p><p class=MsoNormal># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS</p><p class=MsoNormal>MASS_LIBS =</p><p class=MsoNormal># CUDA libraries</p><p class=MsoNormal>CUDA_LIBS=</p><p class=MsoNormal>CUDA_EXTLIBS =</p><p class=MsoNormal># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</p><p class=MsoNormal>AR = ar</p><p class=MsoNormal>ARFLAGS = ruv</p><p class=MsoNormal># ranlib command. If ranlib is not needed (it isn't in most cases) use</p><p class=MsoNormal># RANLIB = echo</p><p class=MsoNormal>RANLIB = ranlib</p><p class=MsoNormal># all internal and external libraries - do not modify</p><p class=MsoNormal>FLIB_TARGETS = all</p><p class=MsoNormal>LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a</p><p class=MsoNormal>LIBS = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LD_LIBS)</p><p class=MsoNormal># wget or curl - useful to download from network</p><p class=MsoNormal>WGET = wget -O</p><p class=MsoNormal># Install directory - not currently used</p><p class=MsoNormal>PREFIX = /usr/local</p><p class=MsoNormal>###############################################################################<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Could anyone please give me some clues about it? I will appreciate it for that.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards<o:p></o:p></p><p class=MsoNormal>Zhishuo Huang<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>