[CP2K-user] [CP2K:17341] Re: errors during make step of installation of cp2k2022.1

[tao weo]

Dear Developers and Users,
  
* sudo  yum install  -y   zlib-devel*
*make -j 8 ARCH=local VERSION=psmp*
*The error is as follows:*
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
ifort: command line warning #10006: ignoring unknown option '-wd279'
/opt/software/cp2k-2022.1/src/pw/fft_tools.F(459): remark #8291: 
Recommended relationship between field width 'W' and the number of 
fractional digits 'D' in this edit descriptor is 'W>=D+7'.
            WRITE (output_unit, '(A,T61,E20.14)') "     Sum of input data 
", in_sum
-----------------------------------------^
/opt/software/cp2k-2022.1/src/pw/fft_tools.F(460): remark #8291: 
Recommended relationship between field width 'W' and the number of 
fractional digits 'D' in this edit descriptor is 'W>=D+7'.
            WRITE (output_unit, '(A,T61,E20.14)') "     Sum of output data 
", out_sum
-----------------------------------------^
 
在2022年7月21日星期四 UTC+8 14:47:56<miin... at gmail.com> 写道：

>
> Hi
> You may try this
> sudo apt-get install zlib1g-dev 
> and then make again 
> 在2022年7月21日星期四 UTC+8 14:28:25<weita... at gmail.com> 写道：
>
>> Dear Developers and Users,
>>   I am trying to install cp2k2022.1 on HPC （centos8）using toolchain 
>> script , but always failed on the step of make -j 52 ARCH=local 
>> VERSION="psmp".
>> *Installation:*
>> 1. ./install_cp2k_toolchain.sh --with-sirius=no --with-mkl 
>> --with-intelmpi --with-plumed=install --with-cmake=system --with-cosma=no
>> 2.  cp /opt/software/cp2k-2022.1/tools/toolchain/install/arch/* to the 
>> opt/software/cp2k-2022.1/arch/
>> 3. source /opt/software/cp2k-2022.1/tools/toolchain/install/setup
>> 4. cd cp2k/
>>   make -j 56 ARCH=local VERSION= psmp 
>> *The error is as follows:*
>> fort: command line warning #10006: ignoring unknown option '-wd279'
>> ld: cannot find -lxcf03
>> ld: cannot find -lxc
>> make[3]: *** 
>> [/opt/software/cp2k-2022.1/exe/local/memory_utilities_unittest.psmp] error 1
>> make[2]: *** [all] error 2
>> make[1]: *** [psmp] error 2
>> make: *** [error]  2
>>
>> The local.psmp file as follows:
>> #local.psmp
>> CC          = 
>> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicc
>> CXX         = 
>> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicpc
>> AR          = ar -r
>> FC          = 
>> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
>> LD          = 
>> /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort
>> #
>> DFLAGS      = -D__LIBXSMM  -D__parallel  -D__MKL -D__FFTW3  -D__SCALAPACK 
>> -D__LIBINT -D__LIBXC -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI
>> #
>> WFLAGS      =
>> #
>> FCDEBFLAGS  =
>> CFLAGS      = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops 
>> -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 
>> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include 
>> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' 
>> -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include 
>> -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter 
>> -Wno-deprecated-declarations $(DFLAGS)
>> FCFLAGS     = -nofor-main -O2 -fopenmp -fp-model precise -funroll-loops 
>> -g -qopenmp-simd -traceback -xHost -wd279  $(PROFOPT)    -m64 
>> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include 
>> -I/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/include/fftw 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/include' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa' 
>> -I'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/include' 
>> -I/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/include 
>> $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS)
>> CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native 
>> -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations
>> #
>> LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags 
>> -L'/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release' 
>> -Wl,-rpath='/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/lib/release' 
>>  -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxc-5.2.3/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libxsmm-1.17/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/elpa-2021.11.002/cpu/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/gsl-2.7/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/plumed-2.8.0/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/spglib-1.16.2/lib' 
>> -L'/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib' 
>> -Wl,-rpath='/opt/software/cp2k-2022.1/tools/toolchain/install/libvori-220621/lib'
>> LIBS        = -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl 
>> -lelpa_openmp -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2  -lmpi 
>> -lmpicxx 
>>  -L/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 
>> -Wl,-rpath=/opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mkl/lib/intel64 
>> -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential 
>> -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -lpthread -lm -ldl 
>> -lvori -lstdc++ -lstdc++
>>
>>
>> *Note that these pre-built arch files are for the GNU compiler, users 
>> have to adapt them for other compilers.It is possible to use the provided 
>> CP2K arch files as guidance.*
>> I cannot clearly understand this note to modify my local.psmp file. 
>> Regards,
>> weitao
>> Hainan Univerty
>> China
>>
>

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