VASP 6.4.1 installation on Rocky Linux 8.6 with Nvidia Tesla P100-PCIE-16GB GPU
Posted: Tue Jul 18, 2023 1:15 pm
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?
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?