Cannot run PLUMED with LAMMPS in MPI although PLUMED is compiled with MPI

[Tuan Vu]

Hi PLUMED users,

I am trying to use plumed with lammps on a cluster, and I have a problem with MPI. I installed plumed with MPI, and it worked fine. I then compile lammps with the user-plumed package and it seemed that there were no problems.

However, when I tried running the example provided by lammps (which should be correct), I got the following error:

" you are trying to use an MPI function, but PLUMED has been compiled without MPI support".

I would like to ask how I can fix this.

For your reference, I include below the steps that I did, and the notable outputs that I got during the installation.

Thank you for your help.

Tuan Vu.

Graduate Student

University of Oklahoma

##### Install PLUMED

1) ./configure --prefix=MY_LOCATION --enable-mpi CXX="$MPICXX"  #MY_LOCATION is where I installed plumed
Out:
        configure: WARNING: **** Bash completion for plumed will not be installed, please add the following two lines to your bashrc
        configure: WARNING: **** _plumed() { eval "$(plumed --no-mpi completion 2>/dev/null)";}
        configure: WARNING: **** complete -F _plumed -o default plumed
        configure: **** PLUMED will be compiled using MPI

Note:

I was not sure what MPI I should use, so I blindly follow the instruction on plumed website, but it looks like plumed will be compiled using MPI as the output showed. I'm not sure if it could be a problem.

2) make -j 4
No errors!

3) make install
Out:
        *** PLUMED has been installed ***

##### Compile LAMMPS

1) make lib-plumed args="-p MY_LOCATION -m static"
Out:
        Installing lib plumed
        Creating links to plumed2 include and lib files
        Creating Makefile.lammps


2) make yes-user-plumed
Out:
        Installing package user-plumed

3) make mpi
No errors!

##### Run example
Error:
        you are trying to use an MPI function, but PLUMED has been compiled without MPI support
       

[Tuan Vu]

Hi all,

It looks like there are not many people using PLUMED with LAMMPS. I have fixed the problem by using "make clean", and then reinstalling with the same steps.

Hopefully, it will be helpful for some people who are trying to couple PLUMED to LAMMPS.

Thank you.

Tuan Vu.

[Pablo Piaggi]

Hello Tuan Vu,

Thanks for letting us know that "make clean" fixed the issue. There *is* a community using PLUMED with LAMMPS. I didn't answer your original question because there was nothing wrong with the procedure you had posted. Therefore, I am not surprised that a "make clean" solved the problem.

Good luck with your simulations.

Best,

Pablo

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[Tuan Vu]

Thank you for your words, Pablo.

I'm learning the tutorials, and can't wait to apply plumed to my research. Thanks to the devs for this tool.

Have a great day.

Tuan Vu.