UT theoretical chemistry code forum

Hi all,
I'm trying out eOn for the first time. I'm using the latest revision number (2365). When I try to compile the client, I get the following error:

make[1]: Entering directory '/home/mjwaters/software/eon/client/potentials/IMD'
g++ -Wall -Wno-unused-local-typedefs -Wno-unused-function -Wfatal-errors -O2 -DLINUX -DNDEBUG -c -o IMD.o IMD.cpp
IMD.cpp:35:14: fatal error: ../../false_boinc.h: No such file or directory
#include "../../false_boinc.h"
^~~~~~~~~~~~~~~~~~~~~
compilation terminated.
<builtin>: recipe for target 'IMD.o' failed
make[1]: *** [IMD.o] Error 1
make[1]: Leaving directory '/home/mjwaters/software/eon/client/potentials/IMD'
Rules.mk:178: recipe for target 'potentials/IMD/' failed
make: *** [potentials/IMD/] Error 2

Do I need to install BOINC? I am compiling on Ubuntu 18.04.

Best,
-Mike

This is my fault. I recently tried to remove all boinc dependencies in eon and I forgot some of the potentials.
Version 2366 should have fixed this problem.

It compiles fine now!

Are there automated tests that I can run to confirm that everything is working?

Thanks,
-Mike

There are some tests in the examples directory, but not automatic unit tests. I know, we should have them.

Hi Graeme,
The following examples fail for me on revision 2366:
examples/neb-al
Reason-> option "nudged_elastic_band" should be one of: finite_difference, parallel_replica, unbiased_parallel_replica, escape_rate, saddle_search, minimization, process_search, basin_hopping, akmc, hessian, molecular_dynamics
aborting: could not parse config.ini

examples/akmc-fe-lammps
Reason-> stdout.dat says: Unknown Potential: lammps

examples/bh_mpi and examples/prd_mpi
Reason-> run.sh exports the wrong install path and name for eonclient
I updated the paths and examples/prd_mpi seems to work fine. examples/bh_mpi still fails, with: Unknown Potential: lammps

I guess I'll have to compile my own version of LAMMPS instead of using the one from the Ubunutu repos? (Indicated here: http://theory.cm.utexas.edu/eon/lammps_ ... -potential) Sadly, I cannot test the VASP examples until I install eOn on our local cluster. Sorry.

Eventually, I'd like to try to calculate diffusivity in oxides and surface behavior of water on oxides using the COMB3 potential in LAMMPS. Until then, I'm having plenty of fun with the Pt-akmc example!

I hope this helps,
-Mike

The neb-al test can be run with the eonclient

And yes, any lammps potential needs a link to a separately-build lammps binary or library.