[CP2K-user] [CP2K:19005] Compilation errors of cp2k 2023.1 on ubuntu 22.04

[Krack Matthias]

Hi

The suggested install procedure with the Intel Classic compilers version 2021.9.0 available with Intel oneAPI 2023.1 is

git clone --recursive -b support/v2023.1 https://github.com/cp2k/cp2k.git cp2k
cd cp2k
source arch/Linux-intel-x86_64.psmp
make -j ARCH=Linux-intel-x86_64 VERSION=psmp

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jibiao Li <science.sweden at gmail.com>
Date: Wednesday, 28 June 2023 at 01:37
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: [CP2K:18999] Compilation errors of cp2k 2023.1 on ubuntu 22.04
Hi all,

I am new to both linux and cp2k. Everything can not be continued without your help!

I got the code with the following command: "git clone -b support/v2023.1 --recursive https://github.com/cp2k/cp2k.git cp2k".

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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