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Dear fellows,

I am trying to install VASP in an HPC facility. Using SPACK, I could install the latest version that the HPC facility supported, which is version 6.3.2, but SPACK doesn't install VASP with HDF5 support, which is important for me. Their customer support suggested that I install VASP from the source files. Since I would install it from the makefile anyway, I decided to install version 6.4.1. After a few minor errors that I was able to fix, I've stumbled upon something I can not get through. The makefile.include and stdout files are attached to this message and show that there are errors in routine "nonlr.F", such as "The rank of the allocate-shape-spec-list differs from the rank of the allocate-object." and "The number of subscripts is incorrect.". I Would appreciate your help to proceed with the installation.

P.S.: The stdout does not contain all of the output because the successful steps from my previous attempts did not print again in the terminal and unfortunately they were lost in the terminal output after too many prints.

Best regards,
Renan Lira.

Hi,

In your stdout file, it is written "mpiifort: Command not found", which means that the Intel compiler can not be found. A discussion about that can be found here:
https://community.intel.com/t5/Intel-Fo ... -p/1064246

A solution may also be to specify in makefile.include the full path of mpiifort (at the lines "FC " and "FCL "), which should be somewhere in /opt/pub/spack/intel-oneapi-mkl/2021.3.0/...

Hello,

Thanks for the reply.

I am sorry for the confusion, but the "mpiifort: Command not found" error appears in the stdout file because I forgot to load the module for the Intel compiler before using "make all" the first time. After I loaded it and tried "make all" again, the error obtained was the ones shown later in the file, namely several "nonlr.F(216): error #6792: The rank of the allocate-shape-spec-list differs from the rank of the allocate-object." and "nonlr.F(901): error #6351: The number of subscripts is incorrect." in various variables on the "nonlr.F" function.

I contacted the support from the HPC facility and they told me that there seems to be a problem with the compiler I was using (Intel compiler version 2021.3.0). They suggested that I used version 2022.0.1 and it worked with no problems.

Best regards,
Renan Lira.