[CP2K-user] Compiling problems libfftw3_threads

[Luis Fernandez Menchero]

El viernes, 2 de julio de 2021 a las 10:33:48 UTC+1, Luis Fernandez 
Menchero escribió:

> El viernes, 2 de julio de 2021 a las 10:33:16 UTC+1, Luis Fernandez 
> Menchero escribió:
>
>>   Hello all,
>>
>> I am trying to compile cp2k in our HPC cluster, Kelvin2
>>
>> https://www.ni-hpc.ac.uk/
>>
>> The architecture is AMD-64, with Infiniband connection. I am using to 
>> compile the gcc version 9.3.0, with OpenMPI 4.0.4. We do not use 
>> multi-thread OMP.
>>
>> I have installed all the toolchain and dependencies, and I have selected 
>> the architecture file 
>> Linux-x86-64-gfortran.psmp
>> I think this is the one that adjust the best to our architecture. I 
>> modified the file to get the paths of the dependencies in our cluster.
>>
>> I receive the following error during the installation:
>>
>> gfortran: error: 
>> /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/fftw-3.3.8/lib/libfftw3_threads.a: 
>> No such file or directory
>> make[3]: *** 
>> [/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/exe/Linux-x86-64-gfortran/memory_utilities_unittest.psmp] 
>> Error 1
>> make[2]: *** [all] Error 2
>> make[1]: *** [psmp] Error 2
>> make: *** [all] Error 2
>>
>> I think it is not choosing properly the fftw3 library, it should not 
>> chose the threaded option.
>> Should I select a different architecture file?
>> Should I set any flag?
>>
>> I attach the step-by-step description of the process, the complete error 
>> output, the modified architecture file, and the Makefile.
>>
>> Thanks for your help.
>> Luis.
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210702/d897c8cb/attachment.htm>
-------------- next part --------------
$ make -j 1 ARCH=Linux-x86-64-gfortran VERSION=psmp
Discovering programs ...
Removing stale archives for psmp ...
Resolving dependencies for psmp ...
make -C /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/exts/dbcsr -f .cp2k/Makefile \
   INCLUDEMAKE=/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/arch/Linux-x86-64-gfortran.psmp \
   LIBDIR=/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/lib/Linux-x86-64-gfortran/psmp/exts/dbcsr \
   OBJDIR=/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/obj/Linux-x86-64-gfortran/psmp/exts/dbcsr \
   ACC="""" \
   ACCFLAGS=""""
Removing stale archives ...
Resolving dependencies ...
/opt/gridware/depots/54e7fb3c/el7/pkg/mpi/openmpi/4.0.4/gcc-9.3.0/bin/mpif90 -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native -D__FFTW3 -D__GSL -D__LIBINT -D__LIBVORI -D__LIBXC -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB -D__parallel -D__SCALAPACK -D__SIRIUS -fbacktrace -ffree-form -ffree-line-length-none -fno-omit-frame-pointer -std=f2008 -I/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/fftw-3.3.8/include -I/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include -I/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libxc-5.1.4/include -I/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/sirius-7.0.2/include -I/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/spglib-1.16.0/include -D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Fri Jul  2 10:08:56 BST 2021\"" -D__COMPILE_HOST="\"node143.pri.kelvin2.alces.network\"" -D__COMPILE_REVISION="\"git:8fffeb4\"" -D__DATA_DIR="\"/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/data\"" -static-libgfortran  -L/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/lib/Linux-x86-64-gfortran/psmp -o /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/exe/Linux-x86-64-gfortran/memory_utilities_unittest.psmp memory_utilities_unittest.o  -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -L/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/lib/Linux-x86-64-gfortran/psmp/exts/dbcsr -ldbcsr /opt/apps/plumed2/2.6.1/gcc-9.3.0+openmpi-4.0.4+lapack-3.5.0+blas-4.8.5/lib/libplumed.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libvori-210412/lib/libvori.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libxc-5.1.4/lib/libxcf03.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libxc-5.1.4/lib/libxc.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/spglib-1.16.0/lib/libsymspg.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/fftw-3.3.8/lib/libfftw3.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/fftw-3.3.8/lib/libfftw3_threads.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/sirius-7.0.2/lib/libsirius.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/SpFFT-0.9.13/lib/libspfft.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/SpLA-1.2.1/lib/libspla.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/hdf5-1.12.0/lib/libhdf5.a /opt/gridware/depots/54e7fb3c/el7/pkg/libs/scalapack_atlasshared/2.1.0/gcc-4.8.5+openmpi-4.0.0+atlas-3.10.3/lib/libscalapack.so /opt/gridware/depots/54e7fb3c/el7/pkg/libs/lapack/3.9.0/gcc-9.3.0/lib64/liblapack.a /opt/gridware/depots/54e7fb3c/el7/pkg/libs/openblas/0.3.15/gcc-4.8.5/lib/libopenblas.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/gsl-2.6/lib/libgsl.a /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/gsl-2.6/lib/libgslcblas.a /lib64/libz.so -ldl -lpthread -lstdc++
gfortran: error: /opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/tools/toolchain/install/fftw-3.3.8/lib/libfftw3_threads.a: No such file or directory
make[3]: *** [/opt/apps/cp2k/2.1.4/gcc-9.3.0+openmpi-4.0.4+openblas-0.3.15+scalapack-2.1.0+plumed2-2.6.1/cp2k/exe/Linux-x86-64-gfortran/memory_utilities_unittest.psmp] Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2