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Hi

I am trying to install VASP using Intel parallel studio XE, following this youtube video (https://www.youtube.com/watch?v=cm_J2L6pwPE). However, I keep getting the errors shown in the "sdtout" file attached.

My processor is Intel® Core™ i7-9700 CPU, so I have edited the make.include file (also attached) with the corresponding OFLAG and Cache sizes.

I have also initialised the parallel studio tools using "source /home/jethro/Intel/parallel_studio_xe_2020.1.102/bin/psxevars.sh"

I have installed VASP using this method before on a different computer and it worked perfectly. But this time it seams to be failing to find the Intel commands. Do you know why this could be?

Thank you very much for the help
Jethro

From the output file it looks like your fortran compiler is not recognized.

Can you type "which mpiifort"? On some computers it's "mpifort" instead of "mpiifort".

Hi

Thanks for the reply. After typing "which mpiifort" it says "/home/jethro/Intel/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort". And similarly when I type "which fpp" it says
"/home/jethro/Intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/fpp"

So I guess it is mpiifort on my computer and it knows that fpp exists. What to try next?

Thank you
Jethro

Sorry I read it again and overlooked that the precompiler is not recognized.
Good that you checked that it recognizes it when you call "which fpp" from the terminal. But strangely It is not recognizing your precompiler fpp when you compile VASP with the makefile.
Your makefile.include looks ok.
Hard to tell.
So it could be that your environment variables and loaded modules change when you run your make in sudo mode?
Please also try to run without sudo.

Hi

Attached is the output when I try "make all" without sudo. The bits that say "permission denied" is the reason why I was trying with sudo before.

Thanks
Jethro

Here are a couple of things, you can try:

Regarding the use of sudo: It may be that the permissions for the build folder are not set properly. Check whether you have permission to alter the directory or change it with chmod as necessary. It is not a good idea to use sudo, because it could then mess up important directories if you make a mistake in the makefile.include.

Can you check whether you can compile a dummy program using mpiifort? If that doesn't work, because mpiifort is not found, you PATH is not set up properly. When you are using the intel compilers, you usually ought to use something like
source /home/jethro/Intel/compilers_and_libraries_2020.1.217/linux/bin/compilervars.sh intel64
which exports mpiifort, sets the necessary variables like MKLROOT, etc. Did you do that? You can also check the environment variables MKLROOT and LD_LIBRARY_PATH contain references to your intel installation. Further note that if you open a new shell you need to reenter the command above, unless you put it in your .bashrc or .profile

If mpiifort works and really fpp is the culprit. First you can check whether fpp works outside of the VASP environment should print world if you provide the preprocessor flag fpp -DHELLO filename or just print comments if you just run fpp filename without any flag. In the unlikely scenario that it is really fpp and the whole intel setup, which is not working, you can switch to the cpp preprocessor.