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@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.gianno...@gmail.com> wrote: > On Mon, Sep 13, 2021 at 11:09 PM venky ch <chvenkatesh...@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users