[CP2K-user] [CP2K:18987] Re: Errors of parallel compilation of cp2k 2023.1

Jibiao Li science.sweden at gmail.com
Tue Jun 27 10:34:08 UTC 2023
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Hi all,

Can anyone help me resolve the above errors? everything stopped because of
the errors. The compilation can not proceed without your help!

Regards

Jibiao Li

On Tue, 27 Jun 2023 at 14:31, Jibiao Li <science.sweden at gmail.com> wrote:

> Hi, all
>
> Can anyone help me resovle the above errors? eveything is stopped because
> of the errors. The compilation can not be proceeded without your help!
>
> Regards
>
> Jibiao Li
>
> On Saturday, 24 June 2023 at 16:46:25 UTC+8 Jibiao Li wrote:
>
> Hi all,
>
> I tried to run the toolchain script by the following options:
> ./install_cp2k_toolchain.sh --with-intel=system --with-gcc=no
> --mpi-mode=openmpi --math-mode=mkl --with-cmake=system --with-libint=no
> --with-libxsmm=no --with-elpa=no --with-pexsi=no --with-quip=no
> --with-plumed=no --with-spglib=install --with-cosma=no --with-libvori=no
> --with-gsl=no --with-spfft=no --with-hdf5=no --with-spla=no
> --with-mkl=system  --with-fftw=install --with-libxc=install
> --with-sirius=install
>
> After revision of the generated local.psmp file, I tried to make the code
> by the command "make -j 104 ARCH=local VERSION=psmp". However, I got the
> following errors:
>
> /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc -c -fopenmp -fp-model precise
> -g -qopenmp-simd -traceback -xHost
> -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64
> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include
> -std=c11 -Wall -Wextra -Werror  -Wno-deprecated-declarations -D__parallel
> -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB  -D__SIRIUS
>  /home/jibiaoli/codes/cp2k-2023.1/src/grid/grid_unittest.c
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(327): error #279:
> controlling expression is constant
>     assert(omp_get_num_threads() == omp_get_max_threads() &&
>     ^
>
> /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(427): error #279:
> controlling expression is constant
>     assert(omp_get_num_threads() == omp_get_max_threads() &&
>     ^
>
> /home/jibiaoli/codes/cp2k-2023.1/tools/build_utils/fypp -n
> /home/jibiaoli/codes/cp2k-2023.1/src/motion/dumpdcd.F dumpdcd.F90
> compilation aborted for
> /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c (code 2)
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> make[3]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:522: dbm_matrix.o]
> Error 2
> make[3]: *** Waiting for unfinished jobs....
> /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model
> precise -g -qopenmp-simd -traceback -xHost
> -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64
> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include
>  -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB
> -D__SIRIUS    -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023年 06月
> 24日 星期六 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\""
> -D__COMPILE_REVISION="\"git:b888bd8\""
> -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\""
> -D__SHORT_FILE__="\"pw/fft/fft_kinds.F\""
> -I'/home/jibiaoli/codes/cp2k-2023.1/src/pw/fft/'
> -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr'
> fft_kinds.F90
> /home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(77): remark #8291:
> Recommended relationship between field width 'W' and the number of
> fractional digits 'D' in this edit descriptor is 'W>=D+7'.
>       WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
> ----------------------------------------------------------------^
> /home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(84): remark #8291:
> Recommended relationship between field width 'W' and the number of
> fractional digits 'D' in this edit descriptor is 'W>=D+7'.
>       WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
> ----------------------------------------------------------------^
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11074: Inlining inhibited by limit max-total-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model
> precise -g -qopenmp-simd -traceback -xHost
> -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64
> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include
>  -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB
> -D__SIRIUS    -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023年 06月
> 24日 星期六 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\""
> -D__COMPILE_REVISION="\"git:b888bd8\""
> -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\""
> -D__SHORT_FILE__="\"motion/dumpdcd.F\""
> -I'/home/jibiaoli/codes/cp2k-2023.1/src/motion/'
> -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr' dumpdcd.F90
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11074: Inlining inhibited by limit max-total-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> remark #11074: Inlining inhibited by limit max-size
> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
> make[2]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:146: all] Error 2
> make[1]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:128: psmp] Error 2
> make: *** [Makefile:123: all] Error 2
>
> local.psmp file:
>
> CC          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc
> CXX         = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++
> AR          = ar -r
> FC          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90
> LD          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90
> #
> DFLAGS      =  -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC
> -D__SPGLIB  -D__SIRIUS
> #
> WFLAGS      =
> #
> FCDEBFLAGS  =
>
> CFLAGS      = -fopenmp -fp-model precise -g -qopenmp-simd -traceback
> -xHost  $(PROFOPT)  -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64
> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi
> aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/inst
> all/libvdwxc-0.4.0/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include
> -std=c11 -Wall
> -Wextra -Werror  -Wno-deprecated-declarations $(DFLAGS)
>
> FCFLAGS     = -fopenmp -fp-model precise -g -qopenmp-simd -traceback
> -xHost  $(PROFOPT)  -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64
> -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi
> aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include'
> -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/ins
> tall/libvdwxc-0.4.0/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include
> -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include
> $(FCDEBFLAGS)
> $(WFLAGS) $(DFLAGS)
>
> CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native
> -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations
> #
> LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags
> -L/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,-rpath
> -Wl,/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,--enable-new-dtags
>  -L'/home/jibiaoli/codes/cp2k-2023.1
> /tools/toolchain/install/fftw-3.3.10/lib'
> -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/lib'
> -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'
>  -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'
> -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib'
> -Wl,-rpath,'/home/jibiaoli/codes/cp2
> k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib'
> -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/lib'
> -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spg
> lib-1.16.2/lib'
> -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib'
> -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib'
>
> LIBS        = -lsirius -lsymspg -lvdwxc -lxcf03 -lxc -lfftw3_mpi -lfftw3
> -lfftw3_omp   -lmpi  -L/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64
> -Wl,-rpath,/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib
> /intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64
> -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group
> -lpthread -lm -ldl -lstdc++
>
> Your help is highly required!
>
> Best Regards
>
> Jibiao Li
>
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