[CP2K-user] [CP2K:18971] Errors of parallel compilation of cp2k 2023.1

Jibiao Li science.sweden at gmail.com
Sat Jun 24 08:46:04 UTC 2023
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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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