[CP2K-user] issues installing cp2k v.7.1 on a Beowulf cluster with CentOS 7.6

Katharina Doblhoff-Dier kdob... at gmail.com
Wed Feb 12 09:35:47 UTC 2020

Dear CP2K community,
I am having some issues getting cp2k to work on a Beowulf cluster running 
CentOS 7.6 using gcc 4.8.5 

The first issue that I ran into was that toolchain had problems with spfft. 
Looking into that, it seems spfft can only be compiled with gcc >=6 (a 
warining instead of a weird error message for the toolchain would be 
nice!). Since I am not in dire need of plane waves, I kicked sirius and 
spfft out of the toolchain via with-sirius=no and with-spfft=no. I did the 
smae with libint and elpa, because I had issues with them too and 
proceeded, just to get another rather weird error message from toolchain:

>./install_cp2k_toolchain.sh --with-openmpi=system --with-sirius=no --with-spfft=no --with-libint=no --with-elpa=no
MPI is detected and it appears to be OpenMPI
nvcc not found, disabling CUDA by default
Compiling with 64 processes.
==================== Finding GCC from system paths ====================
path to gcc is  /usr/bin/gcc
path to g++ is  /usr/bin/g++
path to gfortran is  /usr/bin/gfortran
Found include directory /usr/include
Found lib directory /usr/lib64
Step gcc took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS-0.3.6.tar.gz: OK
Checksum of OpenBLAS-0.3.6.tar.gz Ok
OpenBLAS detected LIBCORE = zen
OpenBLAS detected ARCH    = x86_64
==================== Installing CMake ====================
cmake-3.15.1.tar.gz: OK
Checksum of cmake-3.15.1.tar.gz Ok
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/cmake-3.15.1
Step cmake took 231.00 seconds.
Step valgrind took 0.00 seconds.
==================== Finding OpenMPI from system paths ====================
path to mpirun is  /usr/local/openmpi/bin/mpirun
path to mpicc is  /usr/local/openmpi/bin/mpicc
path to mpif90 is  /usr/local/openmpi/bin/mpif90
path to mpic++ is  /usr/local/openmpi/bin/mpic++
Step openmpi took 0.00 seconds.
Step reflapack took 0.00 seconds.
==================== Installing OpenBLAS ====================
OpenBLAS-0.3.6.tar.gz is found
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/openblas-0.3.6
patching file kernel/x86_64/KERNEL.SKYLAKEX
Step openblas took 86.00 seconds.
==================== Installing FFTW ====================
fftw-3.3.8.tar.gz: OK
Checksum of fftw-3.3.8.tar.gz Ok
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/fftw-3.3.8
Step fftw took 49.00 seconds.
Step spfft took 0.00 seconds.
Step libint took 0.00 seconds.
==================== Installing LIBXC ====================
libxc-4.3.4.tar.gz: OK
Checksum of libxc-4.3.4.tar.gz Ok
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/libxc-4.3.4
Step libxc took 244.00 seconds.
Step libsmm took 0.00 seconds.
==================== Installing Libxsmm ====================
libxsmm-1.14.tar.gz: OK
Checksum of libxsmm-1.14.tar.gz Ok
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/libxsmm-1.14
Step libxsmm took 13.00 seconds.
==================== Installing ScaLAPACK ====================
scalapack-2.0.2.tgz: OK
Checksum of scalapack-2.0.2.tgz Ok
Installing from scratch into /home/mark/CP2K/cp2k-7.1/tools/toolchain/install/scalapack-2.0.2
Step scalapack took 35.00 seconds.
Step elpa took 0.00 seconds.
Step ptscotch took 0.00 seconds.
Step parmetis took 0.00 seconds.
/home/mark/CP2K/cp2k-7.1/tools/toolchain/scripts/tool_kit.sh: line 12: /usr/bin/date: Argument list too long   <<<<<====== ?!?

The problem seems to be a call to time, but this is weird, because the command itself works and has obviously been used before. So now I am confused. Any help is appreciated!
Thank you and best regards,

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