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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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Using nnp-checkf -- error: symbol lookup error #148

Open vsumaria opened 2 years ago

vsumaria commented 2 years ago

The question I am trying to use nnp-checkf on my dataset to understand/debug the analytical and numerical forces.

What did you already try? When I run the "mpirun -n x nnp-checkf 1e-4", I get the following error:

~/bin/nnp-checkf: symbol lookup error: ~/bin/nnp-checkf: undefined symbol: _ZN3nnp7Dataset20prepareNumericForcesERNS_9StructureEd

Is there something wrong with my installation?

philippmisof commented 2 years ago

This seems to be a linking problem. Did you build n2p2 with MODE=shared? (see https://compphysvienna.github.io/n2p2/topics/build.html#the-master-makefile). Can you compile it again (but without MODE=shared) and does it produce any errors?