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

[Anton Kudelin]

Unloading modules "mpich/ge/open64/64/3.1" and "lapack/open64/64/3.5.0" 
makes the magic. The problem is in the fact that the CP2K toolchain is 
meant to employ GCC while your environment is configured for Open64.

суббота, 8 декабря 2018 г., 2:14:20 UTC+3 пользователь cb4cp2k написал:
>
> Here is content of my ...make.log. Thanks in advance.
>
> ( cd BLACS; make lib )
> make[1]: Entering directory 
> `/lustre/project/USER/cp2k/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/BLACS'
> ( cd SRC ; make )
> make[2]: Entering directory 
> `/lustre/project/USER/cp2k/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/BLACS/SRC'
> mpicc -c -DAdd_ -O2 -ftree-vectorize -g -fno-omit-frame-pointer 
> -march=native -ffast-math  -m64 
> -I/share/apps/intel_parallel_studio_xe/2015_update1/composer_xe_2015.1.133/mkl/include 
> BI_HypBS.c
> /cm/shared/apps/mpich/ge/open64/64/3.1/bin/mpicc: line 269: opencc: 
> command not found
> make[2]: *** [BI_HypBS.o] Error 127
> make[2]: Leaving directory 
> `/lustre/project/USER/cp2k/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/BLACS/SRC'
> make[1]: *** [lib] Error 2
> make[1]: Leaving directory 
> `/lustre/project/USER/cp2k/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2/BLACS'
> make: *** [blacslib] Error 2
>
>
> On Monday, December 3, 2018 at 3:38:57 PM UTC-6, Anton Kudelin wrote:
>
>> Check make.log in 
>> $HOME/cp2k/cp2k-6.1/tools/toolchain/build/scalapack-2.0.2
>>
>> понедельник, 3 декабря 2018 г., 23:58:50 UTC+3 пользователь cb4cp2k 
>> написал:
>>>
>>> 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/<USER>/cp2k/cp2k-6.1/tools/toolchain/install/scalapack-2.0.2
>>> ERROR: 
>>> (/lustre/project/hpcstaff/<USER>/cp2k/cp2k-6.1/tools/toolchain/scripts/install_scalapack.sh, 
>>> line 58) Non-zero exit code detected.
>>>
>>>
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