MBX installation

[Venkat Kapil]

Hi all,

Just checking if I am installing MBX correctly.

I used 24 processors in parallel to execute make, and the build took ~64 minutes (I switched to parallel after a serial build proved too slow).

Is this compilation time expected?

I also tried testing the installation with:

make check

but got the following output:

Making check in src
make[1]: Entering directory '/home/vkapil/source/MBX/src'
Making check in .
make[2]: Entering directory '/home/vkapil/source/MBX/src'
make[2]: Nothing to be done for 'check-am'.
make[2]: Leaving directory '/home/vkapil/source/MBX/src'
make[1]: Leaving directory '/home/vkapil/source/MBX/src'
Making check in plugins
make[1]: Entering directory '/home/vkapil/source/MBX/plugins'
Making check in i-pi
make[2]: Entering directory '/home/vkapil/source/MBX/plugins/i-pi'
make[2]: Nothing to be done for 'check'.
make[2]: Leaving directory '/home/vkapil/source/MBX/plugins/i-pi'
make[2]: Entering directory '/home/vkapil/source/MBX/plugins'
make[2]: Nothing to be done for 'check-am'.
make[2]: Leaving directory '/home/vkapil/source/MBX/plugins'
make[1]: Leaving directory '/home/vkapil/source/MBX/plugins'
make[1]: Entering directory '/home/vkapil/source/MBX'
make[1]: Leaving directory '/home/vkapil/source/MBX'

From the messages, it seems no actual tests were run. Is this the expected behavior?

Please let me know if I might be missing something or if there is a preferred way to verify the installation.

Thanks for your time. 

Kind regards,
Venkat

[Richa Rashmi]

Dear Venkat,

Thank you for your question.

1. Are you using the basic installation (for use with i-PI) or are you installing with MPI? If you are installing with MPI, please note that make check does not run unit tests. For the basic installation, all unit tests should pass successfully.
   
2. I just compiled MBX using the basic installation with 8 processors, and it took about 18 minutes. If you are using 24 processors, please make sure memory is not a bottleneck.
   
3. Could you please send us your config.log file so that we can better diagnose the issue?
   

Best regards,
The MBX Team

[Venkat Kapil]

Many thanks for your quick response. My response:

1. Thanks for letting me know. Is there a recommended method for checking if the installation is working with MPI? 

2,3. Interesting. Here is my config.log.

Kind regards,
Venkat

[Richa Rashmi]

Dear Venkat,

Thank you for your email.

1. If you are using MBX with i-PI, you won't need MPI. Please use the following for basic installation (for use with i-PI): 

autoreconf -fi 
./configure 
make && make install

2. If you plan to use MBX with LAMMPS, you will need MPI. Please use the following for installation with MPI:

autoreconf -fi 

./configure --enable-mpi CXX=mpiicpc 

make && make install

This installation is only compatible with LAMMPS and is incompatible with i-PI, Python, Fortran or standalone usage. After installation with MPI, we recommend testing the setup by running the examples in plugins/lammps/examples and ensuring they don't crash.

3. From your config.log, it looks like you used ./configure --enable-shared --enable-mpi CXX=mpic++ . 

Turning on enable-shared allows Python to call the C++ functions directly, for example: https://github.com/paesanilab/MBX/blob/master/plugins/python/examples/mbx_test.py. i-PI instead uses the i-PI driver ($MBX_HOME/plugins/i-pi/bin/driver) so it doesn’t need enable-shared. Please note that turning on enable-shared might double the compilation time.

Please feel free to reach out if you have any further questions.

Best regards,
The MBX Team