[CP2K-user] [CP2K:18978] Re: Errors of parallel compilation of cp2k 2023.1

Jibiao Li science.sweden at gmail.com
Tue Jun 27 06:31:36 UTC 2023
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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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