Compiling VASP 6.4.2 problem

[martin_gumbau]

Hi people,
I have problem when I compiling:
- VASP 6.4.2 (same as 6.3.x) over:
- Platform: Dell PowerEdge R650xs+2xIntel Xeon Gold 6336Y (48cores total)+RAM ECC 256GB
- OS: Ubuntu server edition 22.04.3
- kernel: 5.15.0-88-generic
- libc6: 2.35-0ubuntu3.4
- OS compiler: gcc version 11.4.0 (Ubuntu 11.4.0-1ubuntu1~22.04)
- Compiler used: Intel cluster studio xe 2020.4.912 + impi (mpicc,mpif90,mpif77,...)+ mkl (blas5, lapack95, fft3w, scalapack_ilp64)
- makefile: makefile.include.intel

Compilation command:
make DEPS=1 -j40 std

ERROR:
...
mpiifort -O1 -free -names lowercase -c -o preclib.o preclib.f90
In file included from /usr/include/c++/11/cwchar(44),
from /usr/include/c++/11/bits/postypes.h(40),
from /usr/include/c++/11/iosfwd(40),
from /usr/include/c++/11/ios(38),
from /usr/include/c++/11/ostream(38),
from /usr/include/c++/11/iostream(39),
from sites.cpp(2):
/usr/include/wchar.h(155): error: attribute "__malloc__" does not take arguments
__attribute_malloc__ __attr_dealloc_free;
...

I have include make.log and makefile.include used files.

Any comment will be welcomed?

[martin_gumbau]

I have found the problem,
is the libc6 2.35 that comes in Ubuntu 22.04. There are functions with additional parameters not supported in compilation of VASP yet.
All works fine in Ubuntu 20.04 with libc 2.31-0ubuntu9.12

Regards.

[marie-therese.huebsch]

Great, thank you for sharing this here! And sorry we were not of any help in the progress. Fortunately, you found the solution relatively quick.

Kind regards, Marie-Therese

[hszhao.cn@gmail.com]

I've successfully compiled vasp.6.4.2 on Ubuntu 22.04.3 LTS with the following environments and all tests passed, as shown below:

Code: Select all

$ lsb_release -a
No LSB modules are available.
Distributor ID:	Ubuntu
Description:	Ubuntu 22.04.3 LTS
Release:	22.04
Codename:	jammy

$ module list 

Currently Loaded Modules:
  1) oneapi/2023.2.0   2) hdf5/1.14.3-oneapi.2023.2.0   3) wannier90/develop-serial-oneapi.2023.2.0

$ dpkg -l libc6
Desired=Unknown/Install/Remove/Purge/Hold
| Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name           Version         Architecture Description
+++-==============-===============-============-=================================
ii  libc6:amd64    2.35-0ubuntu3.4 amd64        GNU C Library: Shared libraries
ii  libc6:i386     2.35-0ubuntu3.4 i386         GNU C Library: Shared libraries

$ ldd bin/vasp_std | grep libc
	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00001547af000000)
$ ldd bin/vasp_ncl | grep libc
	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x000014e6db800000)
$ ldd bin/vasp_gam | grep libc
	libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x000014571dc00000)

$ apt-file search -x /lib/x86_64-linux-gnu/libc.so.6$
libc6: /lib/x86_64-linux-gnu/libc.so.6

The testsuite.log is also attached, just FYI. Therefore, I think the issues reported here may not be related to the libc6 and vasp itself.

Regards,
Zhao