[CP2K-user] install error w/scalapack on centos cluster

cb4cp2k crlb... at gmail.com
Mon Dec 3 20:58:50 UTC 2018


Dear All,

Currently Loaded Modulefiles:
  1) slurm/14.03.0                      4) intel-psxe/2015-update1(default)
  2) idev                               5) mpich/ge/open64/64/3.1
  3) bbcp/amd64_rhel60                  6) lapack/open64/64/3.5.0

Here/below is my latest attempt on a compute node.

Please let me know if I can provide more info. Thanks in advance.

Best,
CB

<my CLI prompt>./install_cp2k_toolchain.sh | tee install-log
MPI is detected and it appears to be MPICH
nvcc not found, disabling CUDA by default
Compiling with 20 processes.
==================== Finding binutils from system paths ====================
path to ar is  /usr/bin/ar
path to ld is  /usr/bin/ld
path to ranlib is  /usr/bin/ranlib
==================== Finding make from system paths ====================
path to make is  /usr/bin/make
==================== 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
==================== Getting proc arch info using OpenBLAS tools 
====================
OpenBLAS detected LIBCORE = sandybridge
OpenBLAS detected ARCH    = x86_64
==================== Finding MPICH from system paths ====================
path to mpirun is  /cm/shared/apps/mpich/ge/open64/64/3.1/bin/mpirun
path to mpicc is  /cm/shared/apps/mpich/ge/open64/64/3.1/bin/mpicc
path to mpif90 is  /cm/shared/apps/mpich/ge/open64/64/3.1/bin/mpif90
path to mpic++ is  /cm/shared/apps/mpich/ge/open64/64/3.1/bin/mpic++
libmpi is found in ld search path
libmpicxx is found in ld search path
Found lib directory 
/share/apps/intel_parallel_studio_xe/2015_update1/impi/5.0.2.044/intel64/lib
==================== Installing LAPACK ====================
lapack-3.8.0 is already installed, skipping it.
==================== Finding MKL from system paths ====================
MKLROOT is found to be 
/share/apps/intel_parallel_studio_xe/2015_update1/composer_xe_2015.1.133/mkl
libm is found in ld search path
libdl is found in ld search path
==================== Installing FFTW ====================
fftw-3.3.7 is already installed, skipping it.
==================== Installing LIBINT ====================
libint-1.1.6 is already installed, skipping it.
==================== Installing LIBXC ====================
libxc-4.0.3 is already installed, skipping it.
==================== Installing Libxsmm ====================
libxsmm-1.9.0 is already installed, skipping it.
==================== Installing ScaLAPACK ====================
--2018-12-03 13:54:22--  
https://www.cp2k.org/static/downloads/scalapack-2.0.2.tgz
Resolving www.cp2k.org... 94.130.188.107, 2a01:4f8:1c0c:8038::1
Connecting to www.cp2k.org|94.130.188.107|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 4779534 (4.6M) [application/x-gzip]
Saving to: “scalapack-2.0.2.tgz”

100%[===================================================>] 4,779,534    
836K/s   in 5.9s

2018-12-03 13:54:28 (797 KB/s) - “scalapack-2.0.2.tgz” saved 
[4779534/4779534]

scalapack-2.0.2.tgz: OK
Checksum of scalapack-2.0.2.tgz Ok
Installing from scratch into 
/lustre/project/hpcstaff/cbaribault/cp2k/cp2k-6.1/tools/toolchain/install/scalapack-2.0.2
ERROR: 
(/lustre/project/hpcstaff/cbaribault/cp2k/cp2k-6.1/tools/toolchain/scripts/install_scalapack.sh, 
line 58) Non-zero exit code detected.

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