Error while compiling VASP 6.2.1 GPU_ACC mode execution

[rishikanta_m]

Hi
I got errors while compiling VASP 6.2.1 GPU_ACC mode. Please help.
The make and error files are attached herewith.

[fabien_tran1]

Hi,

In the error file there is "/bin/sh: 1: nvfortran: not found", which means that the NVIDIA Fortran compiler nvfortran can not be found. First, make sure that it is available on your system. If yes, then you need either (a) to configure your environment (in .bashrc or with "module load ...") so that the path of nvfortran is known (you can check this by executing "which nvfortran") or (b) to specify the full path of nvfortran in makefile.include.

For (b) it would mean to have something like this:
CPP = /opt/share/.../compilers/bin/nvfortran -Mpreprocess -Mfree ...

[rishikanta_m]

Thanks Fabien.

Earlier, I already installed HPC_SDK 20.9 and nvfortran exists. As suggested, I followed option (b). After the make command, it ran into an error. Please advise me.

[fabien_tran1]

According to
https://askubuntu.com/questions/482670/ ... n-makefile
https://stackoverflow.com/questions/137 ... ator-error
the problem may be due to the use of spaces instead of a tab. If this is the case it should be in makefile (and not in makefile.include). Did you previously modify makefile manually?

[rishikanta_m]

I have also gone through the links you have mentioned earlier. Thought the separator issue was in the makefile.include.
No, I have not modified the makefile. The makefile is attached

[fabien_tran1]

If I understand correctly, the problem with "missing separator" is solved, but now there is another problem ("Unable to open MODULE file preclib.mod"). Is that right?

[rishikanta_m]

No, it is not solved. I tried but could not.

[fabien_tran1]

In your previous post, you provided again makefile.include instead of makefile, and make.txt shows another error.

[rishikanta_m]

Ohh.. sorry. my mistake. The makefile is attached here.

[fabien_tran1]

The makefile looks ok. But this is not clear what are the problems: still "missing separator" or "Unable to open MODULE file preclib.mod". What command did you issue to compile the code? Could you compile the code without problem for the non-GPU case?

[rishikanta_m]

I used:
"make DEPS=1 -j4 all" to compile

Sorry I didn't try for the non-GPU case.

[fabien_tran1]

I suggest that you try first to compile the code for normal CPUs. Here https://www.vasp.at/forum/viewtopic.php?f=2&t=18500 it was suggested to do "make veryclean".

[rishikanta_m]

Okay. I will . Thank you

[rishikanta_m]

Hi

I am trying to compile only with CPU. I have installed intel-oneapi-base kit and intel-oneapi-hpc-kit. Then, activated the intel compilers using command "$ source /opt/intel/oneapi/setvars.sh".

Now, I got this error while compiling with command "make DEPS=1 -j".

ifort: error #10417: Problem setting up the Intel(R) Compiler compilation environment. Requires 'install path' setting gathered from 'gcc'
ifort: error #10417: Problem setting up the Intel(R) Compiler compilation environment. Requires 'install path' setting gathered from 'gcc'

Please advise me how to rectify it.

[fabien_tran1]

Have you tried what is proposed here:
https://bbs.archlinux.org/viewtopic.php?id=239492
https://community.intel.com/t5/Intel-C- ... -p/1133324
which is "export LC_MESSAGES=en_US.UTF-8"