I looked into this further, and below is my Ubuntu bash terminal output.
By removing mpicc from my environment, I was able to reproduce your
reported error:
username@computername:~/fftw-3.3.10$ which mpicc
username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc
username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10
...
checking for mpicc... mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi
To resolve it, I checked that mpicc was generated by "make all install"
for Open MPI (in step 3 of [1]) in the bin directory:
username@computername:~/fftw-3.3.10$ ls ~/openmpi-4.1.4/bin/
aggregate_profile.pl mpiCC mpif77 mpirun ompi-server
orte-clean orterun
mpic++ mpicxx mpif90 ompi-clean opal_wrapper
orted orte-server
mpicc mpiexec mpifort ompi_info ortecc
orte-info profile2mat.pl
Then, I added to my environment [2] mpicc:
username@computername:~/fftw-3.3.10$ gedit ~/.bashrc
username@computername:~/fftw-3.3.10$ source ~/.bashrc
username@computername:~/fftw-3.3.10$ which mpicc
/home/username/openmpi-4.1.4/bin/mpicc
username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc
export PATH=$PATH:/home/username/openmpi-4.1.4/bin
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/OpenBLAS:/home/username/openmpi-4.1.4/lib
Next, I ran mpicc to see what version it has:
username@computername:~/fftw-3.3.10$ mpicc --version
gcc (Ubuntu 11.2.0-19ubuntu1) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Finally, when running configure, the error had gone away and the
MPI_Init with "no" above can be seen to have changed to "yes" below:
username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10
...
checking for mpicc... mpicc
checking for MPI_Init... yes
checking for mpi.h... yes
checking for mpirun... mpirun
...
Your .bashrc does look correct. After saving the changes to .bashrc,
maybe you didn't reload the new .bashrc settings for example by running
"source ~/.bashrc" (Or alternatively: closing/opening a new terminal,
logging in/out, or by restarting the computer).
[1]
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf
[2] https://help.ubuntu.com/community/EnvironmentVariables
Kind Regards,
Gavin
WIEN2k user
On 9/5/2022 9:36 AM, Gavin Abo wrote:
The openmpi-4.1.4 might not be installed. What does "which mpicc"
return as output?
On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:
Dear all,
I am following below pdf to install wien2k
[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]
I have edited bashrc as follow for Openblas and openmpi
XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS
PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH
While following the commands for installing fftw-3.3.10 and giving
this particular command
./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi
--prefix=$HOME/fftw-3.3.10
I am getting error
configure: error: could not find mpi library for --enable-mpi
Kindly help.
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