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CPMD-code / CPMD

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
MIT License
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CPMD installation issue #14

Open gayatripanda5 opened 1 year ago

gayatripanda5 commented 1 year ago

Hi, I am facing this error while installing CPMD- "gfortran: error: /storage3/gayatrip/CPMD/modules/Gromos/coordsz.mod.F90: No such file or directory" Could you please guide me how to resolve this issue?

gayatripanda5 commented 1 year ago

After running make command, I am getting this error image

kloeffelt commented 1 year ago

@gayatripanda5 The gromos interface was not published by IBM. You have to get it from other sources if you like to use it. The seoncd message is quite clear, gfortran truncates the lane after some specific number of characters, this line is too long for gfortran. Please look at the gfortran docu how to disable this warning.

gayatripanda5 commented 1 year ago

Thanks for your response. I have copied all Gromos files to the Gromos directory. Using these files, an older version of CP2K was installed earlier, but now I am unable to install the recent version. The mod.F90 files are not available in the Gromos tar shared.