Dear Developers and Users,<div> <i> sudo yum install -y zlib-devel<br></i></div><div><i>make -j 8 ARCH=local VERSION=psmp</i><br></div><div><b>The error is as follows:</b><i><br></i></div><div>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>ifort: command line warning #10006: ignoring unknown option '-wd279'<br>/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'.<br> WRITE (output_unit, '(A,T61,E20.14)') " Sum of input data ", in_sum<br>-----------------------------------------^<br>/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'.<br> WRITE (output_unit, '(A,T61,E20.14)') " Sum of output data ", out_sum<br>-----------------------------------------^<br></div><div><i> </i></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年7月21日星期四 UTC+8 14:47:56<miin...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>Hi<div>You may try this</div><div>sudo apt-get install zlib1g-dev </div><div>and then make again </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年7月21日星期四 UTC+8 14:28:25<<a href data-email-masked rel="nofollow">weita...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Developers and Users,<br></div><div> 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".</div><div><b>Installation:</b><br></div><div>1. ./install_cp2k_toolchain.sh --with-sirius=no --with-mkl --with-intelmpi --with-plumed=install --with-cmake=system --with-cosma=no<b><br></b></div><div>2. cp /opt/software/cp2k-2022.1/tools/toolchain/install/arch/* to the opt/software/cp2k-2022.1/arch/</div><div>3. source /opt/software/cp2k-2022.1/tools/toolchain/install/setup</div><div>4. cd cp2k/</div> make -j 56 ARCH=local VERSION= psmp <div><b>The error is as follows:</b></div><div>fort: command line warning #10006: ignoring unknown option '-wd279'<br>ld: cannot find -lxcf03<br>ld: cannot find -lxc<br>make[3]: *** [/opt/software/cp2k-2022.1/exe/local/memory_utilities_unittest.psmp] error 1<br>make[2]: *** [all] error 2<br>make[1]: *** [psmp] error 2<br>make: *** [error] 2</div><div><br><div>The local.psmp file as follows:</div><div><font color="#ff0000">#local.psmp</font><div>CC = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicc<br>CXX = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiicpc<br>AR = ar -r<br>FC = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort<br>LD = /opt/intel-2020/compilers_and_libraries_2020.1.217/linux/mpi/intel64/bin/mpiifort<br>#<br>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<br>#<br>WFLAGS =<br>#<br>FCDEBFLAGS =<br>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)<br>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)<br>CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations<br>#<br>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'<br>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++<br></div></div></div><div><i><font color="#ff0000">Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.<br>It is possible to use the provided CP2K arch files as guidance.</font><br></i></div><div>I cannot clearly understand this note to modify my local.psmp file. </div><div><div>Regards,</div><div>weitao</div></div><div>Hainan Univerty</div><div>China</div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/908958ed-fd33-4bf0-9efe-9cbb09a14830n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/908958ed-fd33-4bf0-9efe-9cbb09a14830n%40googlegroups.com</a>.<br />