If you guys get "STOP 1 " message or an error like "Error in routine readpp (1): file C:\Users\manas\.burai\.pseudopot/Fe.pbe-nd-rrkjus.UPF not found" in the output file, then it is because of the wrong path/address of Pseudopotential provided in the pseudo_dir attribute of input file. You can use pseudo_dir = '.' in the input file instead. Download the updated input files here: www.bragitoff.com/wp-content/uploads/2020/07/QE_Sample_Input_Files.zip
Sorry for being late. But I just uploaded a tutorial for that. You can check it out here: th-cam.com/video/2PAJGrNhZB8/w-d-xo.html Essentially you just need to install openmpi somehow.
Could you please write down the complete error. In a previous comment they mention that the error is because of the wrong address of Pseudopotential provided in the pseudo_dir attribute of input file. This is because the address was corresponding to what it was on my PC but won't work for others like you. If that is the error you got then maybe you can try by using this updated set of input files: www.bragitoff.com/wp-content/uploads/2020/07/QE_Sample_Input_Files.zip This should definitely work.
Hi, I have a problem in the last part when we copy the pw.x and i run the test. There is a message STOP 1 and in the output file say "Error in routine readpp (1): file C:\Users\manas\.burai\.pseudopot/Fe.pbe-nd-rrkjus.UPF not found" Could you help me?
I'm sorry for forgetting to add the link to that. I've now added the link in the description. www.bragitoff.com/wp-content/uploads/2019/05/QE_Sample_Input_Files.zip
What is minimum configuration (computational hardware) requirement for electronic structural calculation like Ferrites and magnetic materials using Quantum Espresso?
For my case make pw command r make all, none of them are working. It is showing Makefile:9:make.inc: No such file or directory make: *** No rule to make target 'make.inc'. stop. please help me out. TIA
Hello Sir I'm getting this error "/home/physics1/qe-6.5/bin/pw.x: error while loading shared libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No such file or directory". How can i resolve it?? Please help!
@@PhysWhiz After adding the location of compilervars.sh in bashrc, I'm getting an error "/home/physics1/qe-6.5/bin/pw.x: error while loading shared libraries: libmkl_gf_lp64.so: cannot open shared object file: No such file or directory ".
I have made following changes in make.inc file, Please have a look! # make.inc. Generated from make.inc.in by configure. # compilation rules .SUFFIXES : .SUFFIXES : .o .c .f .f90 # most fortran compilers can directly preprocess c-like directives: use # $(MPIF90) $(F90FLAGS) -c $< # if explicit preprocessing by the C preprocessor is needed, use: # $(CPP) $(CPPFLAGS) $< -o $*.F90 # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o # remember the tabulator in the first column !!! .f90.o: $(MPIF90) $(F90FLAGS) -c $< # .f.o and .c.o: do not modify .f.o: $(F77) $(FFLAGS) -c $< .c.o: $(CC) $(CFLAGS) -c $< # Top QE directory, useful for locating libraries, linking QE with plugins # The following syntax should always point to TOPDIR: TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST)))) # if it doesn't work, uncomment the following line (edit if needed): # TOPDIR = /home/physics1/qe-6.5 # DFLAGS = precompilation options (possible arguments to -D and -U) # used by the C compiler and preprocessor # To use libxc (v>=3.0.1), add -D__LIBXC to DFLAGS # See include/defs.h.README for a list of options and their meaning # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas # MANUAL_DFLAGS = additional precompilation option(s), if desired # BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS MANUAL_DFLAGS = DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) # IFLAGS = how to locate directories with *.h or *.f90 file to be included # typically -I$(TOPDIR)/include -I/some/other/directory/ # the latter contains .e.g. files needed by FFT libraries # for libxc add -I/path/to/libxc/include/ IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/ -I/opt/intel/mkl/include # MOD_FLAG = flag used by f90 compiler to locate modules MOD_FLAG = -I # BASEMOD_FLAGS points to directories containing basic modules, # while BASEMODS points to the corresponding module libraries # Each Makefile can add directories to MODFLAGS and libraries to QEMODS 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 # Compilers: fortran-90, fortran-77, C # If a parallel compilation is desired, MPIF90 should be a fortran-90 # compiler that produces executables for parallel execution using MPI # (such as for instance mpif90, mpf90, mpxlf90,...); # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) # If you have a parallel machine but no suitable candidate for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS # and to specify the location of MPI libraries in MPI_LIBS MPIF90 = mpif90 F90 = gfortran CC = cc F77 = gfortran # GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 ) GPU_ARCH= # CUDA runtime (Pascal: 8.0, Volta: 9.0) CUDA_RUNTIME= # CUDA F90 Flags CUDA_F90FLAGS= # C preprocessor and preprocessing flags - for explicit preprocessing, # if needed (see the compilation rules above) # preprocessing flags must include DFLAGS and IFLAGS CPP = cpp CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS) # compiler flags: C, F90, F77 # C flags must include DFLAGS and IFLAGS # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax CFLAGS = -O3 $(DFLAGS) $(IFLAGS) F90FLAGS = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O3 -g # compiler flags without optimization for fortran-77 # the latter is NEEDED to properly compile dlamch.f, used by lapack FFLAGS_NOOPT = -O0 -g # compiler flag needed by some compilers when the main program is not fortran # Currently used for Yambo FFLAGS_NOMAIN = # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty # for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf90 -lxcf03 -lxc LD = mpif90 LDFLAGS = -g LD_LIBS = # External Libraries (if any) : blas, lapack, fft, MPI # If you have nothing better, use the local copy via "--with-netlib" : # BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a # BLAS_LIBS_SWITCH = internal BLAS_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy via "--with-netlib" : # LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a # LAPACK_LIBS_SWITCH = internal # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # HDF5 HDF5_LIBS = FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\ -lFoX_utils -lFoX_fsys FOX_FLAGS = # For parallel execution, the correct path to MPI libraries must # be specified in MPI_LIBS (except for IBM if you use mpxlf) MPI_LIBS = # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS MASS_LIBS = # CUDA libraries CUDA_LIBS= CUDA_EXTLIBS = # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv AR = ar ARFLAGS = ruv # ranlib command. If ranlib is not needed (it isn't in most cases) use # RANLIB = echo RANLIB = ranlib # all internal and external libraries - do not modify 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) $(LD_LIBS) # wget or curl - useful to download from network WGET = wget -O # Install directory - "make install" copies *.x executables there PREFIX = /usr/local Am I doing right or not?? Please help!!!
Instead of writing make pw. ..I tried it by using make all command but after installation when I tried to run one example from examples folder it shows that mpirun: not found Kindly help me out
Because mpirun is an independent command that enable parallel computing. It is possible that you may not have it installed. First verify that your bin folder has the quantum espresso executables lile pw.x, etc. The try to run pw.x inputfile > outputfile Make sure that you run the above command from the directory where you have the input file. If this works then we can try to discuss abiut how to install mpirun.
Also as you can see in the title above, this video only explains serial compilation. For parallel compilation refer to this video th-cam.com/video/2PAJGrNhZB8/w-d-xo.html The command to install mpirun is given in the description of the linked video
Sir when I'm giving this command 'make all' showing the following error: sajal@sajal-Acer-one-14-Z422:~/qe-7.0-ReleasePack/qe-7.0$ make all Command 'make' not found, but can be installed with: sudo apt install make # version 4.2.1-1.2, or sudo apt install make-guile # version 4.2.1-1.2 Please help.
Sorry for the late reply. But the solution is in the error itself. You need to install 'make'. Run this in the terminal sudo apt-get install --reinstall make
![Installing Quantum ESPRESSO on Linux-UBUNTU for Parallel Execution [TUTORIAL]](http://i.ytimg.com/vi/2PAJGrNhZB8/mqdefault.jpg)
![Installing Quantum ESPRESSO on Linux-UBUNTU for Parallel Execution [TUTORIAL]](/img/tr.png)
![Installing Quantum ESPRESSO on Windows in Parallel [TUTORIAL]](http://i.ytimg.com/vi/Yj6QoBemycE/mqdefault.jpg)
If you guys get "STOP 1 " message or an error like "Error in routine readpp (1):
file C:\Users\manas\.burai\.pseudopot/Fe.pbe-nd-rrkjus.UPF not found"
in the output file, then it is because of the wrong path/address of Pseudopotential provided in the pseudo_dir attribute of input file.
You can use
pseudo_dir = '.'
in the input file instead.
Download the updated input files here: www.bragitoff.com/wp-content/uploads/2020/07/QE_Sample_Input_Files.zip
Thank you very much for this video. You are one of the best tutors that I will always recommend.
Nice video 😊
4:41 Here, the syntax "build-essential" for Fortran compiler also works.
My 'bin' folder is empty, why is that happening? Can anyone help me?
I am unable to activate the materials API search option in BURAI
thank you so much for this video !!
No such file or directory error after make pw command, how to solve it
Sir bin folder didn't install in my laptop.
It got crashed giving error =could not find namelist and control
please can you help me , I don't have file of calculation for starting to calcul DFT byQE
Nice 👍🏻
Dear Sir,
I'm looking forward to knowing from you about how to install quantum espresso (in parallel) on an Ubuntu platform.
Next tutorial will be about that
I would be really grateful to you then!
Sorry for being late. But I just uploaded a tutorial for that. You can check it out here: th-cam.com/video/2PAJGrNhZB8/w-d-xo.html
Essentially you just need to install openmpi somehow.
Thank you very much, Sir!
@@ManasSharma07 r u working on quantum espresso?
How can i install qe on windows? please could you help me i cant do that
i also face" stop 1" in the terminal when i copy pw.x . i don't understand when you mention use the corresponding address in the previous comment
Could you please write down the complete error. In a previous comment they mention that the error is because of the wrong address of Pseudopotential provided in the pseudo_dir attribute of input file. This is because the address was corresponding to what it was on my PC but won't work for others like you.
If that is the error you got then maybe you can try by using this updated set of input files: www.bragitoff.com/wp-content/uploads/2020/07/QE_Sample_Input_Files.zip
This should definitely work.
make pw command didn't work in my terminal sir..
There is warning= nonexistent include durectory
Hi, I have a problem in the last part when we copy the pw.x and i run the test. There is a message STOP 1 and in the output file say
"Error in routine readpp (1):
file C:\Users\manas\.burai\.pseudopot/Fe.pbe-nd-rrkjus.UPF not found" Could you help me?
Use the address of the PP for your PC.
This is where I stored the PP--->>. C:\Users\manas\.burai
You should use the address corresponding to your PC.
Thanks alot , but where is the Sample Files to test installation? there is no such file above?! thanks again
I'm sorry for forgetting to add the link to that. I've now added the link in the description.
www.bragitoff.com/wp-content/uploads/2019/05/QE_Sample_Input_Files.zip
i installed it as you teach. but i only can use MPI but not openMP.
what shall I install more?
What is minimum configuration (computational hardware) requirement for electronic structural calculation like Ferrites and magnetic materials using Quantum Espresso?
I am trying to install fortran compiler but i am facing problems. My linux is boss linux 6.1
After running scf.in it's showing STOP1 and in scf.out it's showing "Error in routine postproc(1)"
For my case make pw command r make all, none of them are working. It is showing Makefile:9:make.inc: No such file or directory
make: *** No rule to make target 'make.inc'. stop.
please help me out. TIA
Nothing to be done for pw
kya kren?
configure: error: Fortran could not compile .f90 files
what is the solution of this error?
thank u in advance
thank you so much
Do you know how can I open now QE if I already install it?
I am new in these thing of Ubuntu:(
Your video goes blank after 15:45
Fixed
I want your help to install quantum espresso
Hello Sir
I'm getting this error "/home/physics1/qe-6.5/bin/pw.x: error while loading shared libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No such file or directory".
How can i resolve it??
Please help!
Try this command
source compilervars.sh intel64
@@PhysWhiz in bashrc file
You can first try to just run it in the terminal. If it works then you can add it to the bashrc.
@@PhysWhiz After adding the location of compilervars.sh in bashrc, I'm getting an error "/home/physics1/qe-6.5/bin/pw.x: error while loading shared libraries: libmkl_gf_lp64.so: cannot open shared object file: No such file or directory
".
I have made following changes in make.inc file, Please have a look!
# make.inc. Generated from make.inc.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# Top QE directory, useful for locating libraries, linking QE with plugins
# The following syntax should always point to TOPDIR:
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# if it doesn't work, uncomment the following line (edit if needed):
# TOPDIR = /home/physics1/qe-6.5
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# To use libxc (v>=3.0.1), add -D__LIBXC to DFLAGS
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories with *.h or *.f90 file to be included
# typically -I$(TOPDIR)/include -I/some/other/directory/
# the latter contains .e.g. files needed by FFT libraries
# for libxc add -I/path/to/libxc/include/
IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/ -I/opt/intel/mkl/include
# MOD_FLAG = flag used by f90 compiler to locate modules
MOD_FLAG = -I
# BASEMOD_FLAGS points to directories containing basic modules,
# while BASEMODS points to the corresponding module libraries
# Each Makefile can add directories to MODFLAGS and libraries to QEMODS
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
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpif90
F90 = gfortran
CC = cc
F77 = gfortran
# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )
GPU_ARCH=
# CUDA runtime (Pascal: 8.0, Volta: 9.0)
CUDA_RUNTIME=
# CUDA F90 Flags
CUDA_F90FLAGS=
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -x f95-cpp-input $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -g
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -g
# compiler flag needed by some compilers when the main program is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN =
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
# for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf90 -lxcf03 -lxc
LD = mpif90
LDFLAGS = -g
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy via "--with-netlib" :
# BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy via "--with-netlib" :
# LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# HDF5
HDF5_LIBS =
FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\
-lFoX_utils -lFoX_fsys
FOX_FLAGS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# CUDA libraries
CUDA_LIBS=
CUDA_EXTLIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
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) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
# Install directory - "make install" copies *.x executables there
PREFIX = /usr/local
Am I doing right or not??
Please help!!!
Sir how to install it on hpc linux cluster
Same procedure, but I recommend you follow my other tutorial to compile QE with parallelizations
Useful
Instead of writing make pw. ..I tried it by using make all command but after installation when I tried to run one example from examples folder it shows that mpirun: not found
Kindly help me out
Because mpirun is an independent command that enable parallel computing.
It is possible that you may not have it installed. First verify that your bin folder has the quantum espresso executables lile pw.x, etc. The try to run
pw.x inputfile > outputfile
Make sure that you run the above command from the directory where you have the input file.
If this works then we can try to discuss abiut how to install mpirun.
Also as you can see in the title above, this video only explains serial compilation.
For parallel compilation refer to this video
th-cam.com/video/2PAJGrNhZB8/w-d-xo.html
The command to install mpirun is given in the description of the linked video
@@PhysWhiz ok thanks Sir
@@PhysWhiz sir I tried to run one example but it shows error in routine check_tempdir(1) cannot be created or accessed
Can you paste the contents of the input file here
Sir what is this file which you run program please tell me
Sir when I'm giving this command 'make all' showing the following error:
sajal@sajal-Acer-one-14-Z422:~/qe-7.0-ReleasePack/qe-7.0$ make all
Command 'make' not found, but can be installed with:
sudo apt install make # version 4.2.1-1.2, or
sudo apt install make-guile # version 4.2.1-1.2
Please help.
install make in given versions
Sorry for the late reply. But the solution is in the error itself. You need to install 'make'.
Run this in the terminal
sudo apt-get install --reinstall make