oneapi problems with vasp 6.5.0 compilation

[paulfons]

I am trying to compile Vasp 6.5.0 and I have copied the file arch/makefile.include.oneapi into the vasp directory. The compilation fails due to what appears to be an intel oneapi problem, but I have no idea how to fix it. The version of the oneapi ifx compiler is --version ifx (IFX) 2025.0.4 20241205 so it is quite new and it sounds like a library issue. Any suggestions as to how to fix it?

Here is the error that is thrown after make runs for a while.

/data/Software/Vasp/vasp.6.5.0/build/std/parser>make
make libparser.a
make[1]: Entering directory '/data/Software/Vasp/vasp.6.5.0/build/std/parser'
icx -D YY_parse_DEBUG=1 -c lex.yy.c -o lex.yy.o
locproj.l:2:10: fatal error: 'iostream' file not found
2 | #include <iostream>
| ^~~~~~~~~~
1 error generated.
make[1]: *** [makefile:28: lex.yy.o] Error 1
make[1]: Leaving directory '/data/Software/Vasp/vasp.6.5.0/build/std/parser'
make: *** [makefile:12: all] Error 2

[paulfons]

I wanted to add some more information I came across to supplement the post. A quick search with Google gives the following link from Intel that gives a similar example "iostream file not found error. In short, the Intel explanation seems to indicate that there is a mismatch or partial installation of g++. A quick check of the versions installed is listed below for reference:

yum list installed | grep -i gcc-c++
gcc-c++.x86_64 11.5.0-2.el9 @appstream
gcc-toolset-12-gcc-c++.x86_64 12.2.1-7.7.el9_4 @appstream
gcc-toolset-13-gcc-c++.x86_64 13.3.1-2.1.el9_4 @appstream

yum list installed | grep -i gcc-c++
gcc-c++.x86_64 11.5.0-2.el9 @appstream
gcc-toolset-12-gcc-c++.x86_64 12.2.1-7.7.el9_4 @appstream
gcc-toolset-13-gcc-c++.x86_64 13.3.1-2.1.el9_4 @appstream
paulfons@neutrino:/data/Software/Vasp/vasp.6.5.0>yum list installed | grep -i gcc
gcc.x86_64 11.5.0-2.el9 @appstream
gcc-c++.x86_64 11.5.0-2.el9 @appstream
gcc-gfortran.x86_64 11.5.0-2.el9 @appstream
gcc-plugin-annobin.x86_64 11.5.0-2.el9 @appstream
gcc-toolset-12-binutils.x86_64 2.38-19.el9 @appstream
gcc-toolset-12-binutils-gold.x86_64 2.38-19.el9 @appstream
gcc-toolset-12-gcc.x86_64 12.2.1-7.7.el9_4 @appstream
gcc-toolset-12-gcc-c++.x86_64 12.2.1-7.7.el9_4 @appstream
gcc-toolset-12-libstdc++-devel.x86_64 12.2.1-7.7.el9_4 @appstream
gcc-toolset-12-runtime.x86_64 12.0-6.el9 @appstream
gcc-toolset-13-binutils.x86_64 2.40-21.el9 @appstream
gcc-toolset-13-binutils-gold.x86_64 2.40-21.el9 @appstream
gcc-toolset-13-gcc.x86_64 13.3.1-2.1.el9_4 @appstream
gcc-toolset-13-gcc-c++.x86_64 13.3.1-2.1.el9_4 @appstream
gcc-toolset-13-libstdc++-devel.x86_64 13.3.1-2.1.el9_4 @appstream
gcc-toolset-13-runtime.x86_64 13.0-2.el9 @appstream
libgcc.x86_64 11.5.0-2.el9 @baseos

https://www.intel.com/content/www/us/en ... piler.html

[alexey.tal]

Dear paulfons,

Thank you for your question.

It looks like the issue is in the C compiler (icx). If it cannot find iostream which is a standard input/output library it is probably something to do with the way the Intel compiler was installed.

You should try to make sure that your Intel installation is complete or try to reinstall it. You could also try to build VASP with the GNU compilers.

Best wishes,
Alexey

[paulfons]

Thank you for your reply Alexey. I don't think the problem stems from the Intel oneapi compiler installation, but rather from something incorrect about the (yum installed) gcc compiler system. I was hoping someone might have experience something similar and knew what to do. I also wrote the same question on the Intel support forum so hopefully I will hear something there. I did find threads where a similar problem was caused by incomplete installation of the standard library for a given gcc system. I have no idea if that is the case here. It does sound like Intel is aware of the problem and is intending to improve the ipx compiler so it can use a different version of the gcc compiler libraries. It is all very non-transparent. I will wait for the reply on the Intel forum and if it is useful, I will update this thread so it may possibly help someone out experiencing the same issue.

[bennet_fauber2]

Hi, paulfons,

When I run icx --help, I get

$ icx --help | head
OVERVIEW: Intel(R) oneAPI DPC++/C++ Compiler
USAGE: clang [options] file...

which indicates that icx is not using the GNU compilers but clang. So, if there is something missing outside of the OneAPI installation, it will likely be with clang not gcc. I tried compiling

hello.cpp
#include <iostream>
int main() {
std::cout << "Hello World!" << std::endl;
return 0;
}

$ icx -o hello hello.cpp
/usr/bin/ld: /tmp/hello-3aedd4.o: in function `main': hello.cpp:(.text+0x18): undefined reference to`std::cout'

From your post, that looks like the command used to compile. I think the new compiler name is `icpx`, as I get

$ icpx -o hello hello.cpp
[bfauber@vacc-login4 bfauber]$ ./hello
Hello World!

and the old compiler name seems to work.

$ icpc -o hello hello.cpp
$ ./hello
Hello World!

[paulfons]

Thank you for your note. It was very helpful. I changed all references of "icx" to icpx and compilation seems to be proceeding normally.

[alexey.tal]

icpx is the C++ compiler and icx is the C compiler. You shouldn't use icpx instead of icx as it is not guaranteed that the C files will be compiled correctly. Furthermore, if you don't see the error

Code: Select all

 fatal error: 'iostream' file not found

when compiling the C files with icpx, it means that your C compiler is not installed correctly, because both would need the iostream library.

Perhaps, you should try to compile the hello world example of bennet_fauber2 with your icx compiler and if it doesn't work try to understand what is missing in your installation.