Unable to create libcp2k.a and link cp2k 2026.1 to gromacs 2026
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Matteo Orlandi
Mar 24, 2026, 5:46:31 PM (21 hours ago) Mar 24
to cp2k
Good evening,
I am attempting to compile CP2K 2026.1 on an HPC cluster. While I am familiar with compiling older versions of the code, the newer versions now require CMake. I managed to compile CP2K 2026.1 using the ./make_cp2k.sh script.
Nevertheless, I have not been able to replicate the behavior of the old make -j 128 ARCH=local VERSION="psmp" libcp2k command, which was necessary for the GROMACS/CP2K interface. Moreover, the libcp2k.a file is not produced by the current CP2K compilation—only libcp2k.so is generated.
I am attempting to compile CP2K 2026.1 on an HPC cluster. While I am familiar with compiling older versions of the code, the newer versions now require CMake. I managed to compile CP2K 2026.1 using the ./make_cp2k.sh script.
Nevertheless, I have not been able to replicate the behavior of the old make -j 128 ARCH=local VERSION="psmp" libcp2k command, which was necessary for the GROMACS/CP2K interface. Moreover, the libcp2k.a file is not produced by the current CP2K compilation—only libcp2k.so is generated.
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