VASP 6.4.1 installation on Rocky Linux 8.6 with Nvidia Tesla P100-PCIE-16GB GPU

[csevik]

We try to compile Vasp 6.4.1 on Rocky Linux 8.6 with Nvidia Tesla P100-PCIE-16GB GPU.

According to this forum topic -> forum/viewtopic.php?f=2&t=18929 We're using workaround. makefile-include.zip file is attached.

With nvhpc 23.5, cuda 12.1, oneapi 2022.3, we're getting this error:
...
nvfortran -Mpreprocess -Mfree -Mextend -E diolib.F > diolib.f90
"sites.hpp", line 4: catastrophic error: cannot open source file "vector"
#include <vector>
^
1 catastrophic error detected in the compilation of "sites.cpp".
Compilation terminated.
make[3]: *** [makefile:31: sites.o] Error 2
make[3]: Leaving directory '/opt/ohpc/pub/apps/vasp/6.4.1/gam/parser'
make[2]: *** [makefile:12: all] Error 2
make[2]: Leaving directory '/opt/ohpc/pub/apps/vasp/6.4.1/gam/parser'
make[1]: *** [makefile:146: parser] Error 2
...

With nvhpc 21.9, cuda 11.4, oneapi 2022.3, we're getting this error:
​
...
/opt/ohpc/pub/utils/binutils/2.39/bin/ld: cannot find -lstdc++: No such file or directory
pgacclnk: child process exit status 1: /opt/ohpc/pub/utils/binutils/2.39/bin/ld
make[2]: *** [makefile:132: vasp] Error 2
make[2]: Leaving directory '/opt/ohpc/pub/apps/vasp/6.4.1/gam'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/opt/ohpc/pub/apps/vasp/6.4.1/gam'
make: *** [makefile:17: gam] Error 2
make: *** Waiting for unfinished jobs....
​...

How can we solve this issue?

[pedro_melo]

Dear csevik,

First of all, I must apologise for the delay in our reply. Your post went unnoticed.

Is this still an issue with the installation? We checked your message and it seems that something is wrong with your environment, as standard C++ files are not found. You need to load up a compatible C++ environment, not just the Fortran one, otherwise it will not find the include directory where all these files should be stored.

Once again, my apologies. Please do let me know if this issue is still present.
Pedro

[decarlson]

I'm actually experiencing a very similar issue trying to build VASP 6.4.2 on Rocky Linux 8 with Nvidia A100 GPUs and nvhpc 23.11. Here is the error:

Code: Select all

make[3]: Entering directory '/gpfs/software/vasp.6.4.2/a100-gpu/build/ncl/parser'
nvc++ --no_warnings -D YY_parse_DEBUG=1 -c sites.cpp -o sites.o
"sites.hpp", line 4: catastrophic error: cannot open source file "vector"
  #include <vector>
                   ^

1 catastrophic error detected in the compilation of "sites.cpp".

My makefile.include is attached, as is the output of "env".

Any suggestions would be very welcome!

Thanks!
Dave