[CP2K-user] [CP2K:20628] CP2K Error Linking with GROMACS

Robert rdp1352 at gmail.com
Wed Aug 28 23:53:35 UTC 2024


Hello,

I have generated a Docker image file to contain GROMACS linked with CP2K 
for QM/MM calculations. However, once the build reaches 100%, i encounter 
an error: 

    106.1 [100%] Linking CXX executable ../../bin/gmx_d
    110.8 lto1: fatal error: multiple prevailing defs for 
'dbcsr_t_write_block'
    110.8 compilation terminated

I have attached the Dockerfile to this posting. I thought I followed the 
instructions on 
https://manual.gromacs.org/current/install-guide/index.html#building-with-cp2k-qm-mm-support 
correctly to link GROMACS with CP2K correctly including those found here: 
https://github.com/cp2k/cp2k/blob/master/INSTALL.md

Can anyone shed light on what might be wrong with my current set of 
commands in Docker so that I can install GROMACS correctly linked to CP2K?

Thank you very much in advance!

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