[QE-users] plotband.x error

venky ch chvenkateshphy at gmail.com
Thu Sep 16 17:11:10 CEST 2021


Dear Prof. Paolo and QE users,

I did what you mentioned in your reply. But the error persists. I feel this
error may be related to the compilation of plotband.x. Let me try to
explain my installation process. Here, I have tried to install the QE6.8 in
the Cray XC40 system. Although, I have installed the QE6.8 successfully
without any errors in my local directory. But while running the pw.x from
QE6.8, it is giving errors. Later, I noticed that the Cray XC40 system here
already has QE6.5 installed and I am trying to use it now.

Although QE6.5 works fine for pw.x, bands.x and projwfc.x for the band
structure calculation, I am unable to run the *plotband.x *for the bands.x
output data file.

I took one of the examples of Silicene to produce its band structure plot
using QE6.5 (I run all the steps systematically which are needed before
running plotband.x) , but the same error repeats as given below.

==========

(base) isuch at login3:~/qesim/examples/silicene> plotband.x
     Input file > bands.dat
Reading   12 bands at     48 k-points

Program received signal SIGILL: Illegal instruction.

Backtrace for this error:
#0  0x2b189a34159f in ???
#1  0x403436 in plotband
        at
/mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208
#2  0x4021fc in main
        at
/mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23
Illegal instruction (core dumped)

=============

Let me give the details of config and installation (make.inc) for both
QE6.5 and QE6.8 here

============================  QE 6.5 ==============

./install/configure
--prefix=/mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0 CC=cc FC=ftn
--enable-shared=yes --with-netlib=yes

========== make.inc ========

MANUAL_DFLAGS  =
DFLAGS         =  -D__FFTW -D__MPI -D__SCALAPACK
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)

IFLAGS         = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
-I$(TOPDIR)/S3DE/iotk/include/

MOD_FLAG      = -I

BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/iotk/src \
               $(MOD_FLAG)$(TOPDIR)/Modules \
               $(MOD_FLAG)$(TOPDIR)/FFTXlib \
               $(MOD_FLAG)$(TOPDIR)/LAXlib \
               $(MOD_FLAG)$(TOPDIR)/UtilXlib \
               $(MOD_FLAG)$(TOPDIR)/FoX/finclude

MPIF90         = ftn
F90           = gfortran
CC             = cc
F77            = gfortran

CPP            = cpp
CPPFLAGS       = -P -traditional -Uvector $(DFLAGS) $(IFLAGS)

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(CUDA_F90FLAGS)
$(IFLAGS) $(MODFLAGS)
FFLAGS         = -O3 -g

FFLAGS_NOOPT   = -O0 -g

LD             = ftn
LDFLAGS        = -g
LD_LIBS        =

BLAS_LIBS      =
BLAS_LIBS_SWITCH = external

LAPACK_LIBS    = $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
LAPACK_LIBS_SWITCH = internal

SCALAPACK_LIBS =

FFT_LIBS       =

MPI_LIBS       =

FLIB_TARGETS   = all

LIBOBJS        = $(TOPDIR)/clib/clib.a  $(TOPDIR)/iotk/src/libiotk.a
LIBXC_LIBS     =
QELIBS         = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB)
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS)
$(LIBXC_LIBS) $(LD_LIBS)

PREFIX = /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0

====================

=========================================  QE 6.8 =================

 ./install/configure FC=ifort F77=ifort MPICC=cc MPIF90=ftn CC=cc
--prefix=/home/proj/21/isuch/soft/cray/qe/qe6.8/q-e-qe-6.8/
LIBDIRS=/opt/cray/pe/fftw/3.3.8.8/haswell/lib
/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/lib/intel64
--with-scalapack=intelmpi

=========== make.inc ==========

MANUAL_DFLAGS  =
DFLAGS         =  -D__FFTW3 -D__MPI -D__SCALAPACK
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)

IFLAGS         = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
 -I/opt/cray/pe/fftw/3.3.8.8/haswell/include
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mkl/include
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include

MOD_FLAG      = -I

BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \
               $(MOD_FLAG)$(TOPDIR)/XClib \
               $(MOD_FLAG)$(TOPDIR)/Modules \
               $(MOD_FLAG)$(TOPDIR)/FFTXlib \
               $(MOD_FLAG)$(TOPDIR)/LAXlib \
               $(MOD_FLAG)$(TOPDIR)/UtilXlib \
               $(MOD_FLAG)$(TOPDIR)/MBD \
               $(MOD_FLAG)$(TOPDIR)/FoX/finclude

MPIF90         = ftn
F90           = gfortran
CC             = cc


CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -cpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS)
$(MODFLAGS)

FFLAGS         = -O3 -g
FFLAGS_NOOPT   = -O0 -g


LD             = ftn
LDFLAGS        = -g
LD_LIBS        =

BLAS_LIBS      =
BLAS_LIBS_SWITCH = external

LAPACK_LIBS    =
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS =${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a
-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a
${MKLROOT}/lib/intel64/libmkl_sequential.a
${MKLROOT}/lib/intel64/libmkl_core.a
${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group
-lpthread -lm -ldl


FFT_LIBS       = -L/opt/cray/pe/fftw/3.3.8.8/haswell/lib -lfftw3

MPI_LIBS       =
-L/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/lib
-lmpi_ilp64

LIBOBJS        = $(TOPDIR)/clib/clib.a
LIBXC_LIBS     =
QELIBS         = $(MBD_LIBS) $(LIBXC_LIBS) \
                 $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \
                 $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS)
$(HDF5_LIBS) $(LD_LIBS)


PREFIX = /home/proj/21/isuch/soft/cray/qe/qe6.8/q-e-qe-6.8

=================

Before installing the QE6.8,  I have runned few modules at the terminal as
given below and the same modules are written in the job script so that they
can run even at service nodes of the Cray XC40 system.

module unload PrgEnv-cray PrgEnv-gnu PrgEnv-intel
module load PrgEnv-gnu/6.0.9
module unload craype-haswell craype-sandybridge craype-ivybridge
module unload craype-haswell craype-sandybridge craype-ivybridge
module load craype-haswell
module unload fftw
module load  cray-fftw/3.3.8.8
module unload cray-mpich cray-mpipch2
module load cray-mpich/7.7.10
module unload gcc
module load gcc/8.3.0
module unload cray-libsci
module load cray-libsci/19.06.1
module load intel/19.0.5.281

Kindly let me know what is the problem here, while running the plotband.x
at the terminal. I want to plot both the total band structure and orbital
weighted band structure (say for example for Silicene structure). Is there
any alternative other than plotband.x to get the band structure data/
orbital weighted band structure data to plot it using third party softwares
such as Origin.

thanks

Venkatesh
IAP department
IISc Bangalore.










On Wed, Sep 15, 2021 at 12:46 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Mon, Sep 13, 2021 at 11:09 PM venky ch <chvenkateshphy at gmail.com>
> wrote:
>
>>
>> But when I run the "plotband.x" (at the terminal) , while reading the
>> above  "bandx.dat" file, it gives an error as given below [...] I have
>> attached the bandx.dat file for your reference. Kindly let me know how I
>> can resolve this error.
>>
>
> I cannot reproduce your error. Note however that the plot is not correct.
> In order to get a correct plot, the line 241:
>         dxmod_save = dxmod
> should be removed from PP/src/plotband.f90
>
> P.
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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