<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px">Hi all,</span></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px">I tried to run the toolchain script by the following options:</span></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px">./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</span><br></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px"><br></span></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px">After revision of the generated local.psmp file, I tried to make the code by the command "</span><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make -j 104 ARCH=local VERSION=psmp</span></font><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px">". However, I got the following errors:</span></div><div><span style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px"><br></span></div><div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/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</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(327): error #279: controlling expression is constant</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> assert(omp_get_num_threads() == omp_get_max_threads() &&</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> ^</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"><br></span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(427): error #279: controlling expression is constant</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> assert(omp_get_num_threads() == omp_get_max_threads() &&</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> ^</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"><br></span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/home/jibiaoli/codes/cp2k-2023.1/tools/build_utils/fypp -n /home/jibiaoli/codes/cp2k-2023.1/src/motion/dumpdcd.F dumpdcd.F90</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">compilation aborted for /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c (code 2)</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make[3]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:522: dbm_matrix.o] Error 2</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make[3]: *** Waiting for unfinished jobs....</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/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 </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/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'.</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">----------------------------------------------------------------^</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/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'.</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px"> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">----------------------------------------------------------------^</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-total-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">/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 </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-total-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11074: Inlining inhibited by limit max-size </span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make[2]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:146: all] Error 2</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make[1]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:128: psmp] Error 2</span></font></div><div><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:14px">make: *** [Makefile:123: all] Error 2</span></font></div><div style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:14px"><br></div></div><div><font size="4">local.psmp file:</font></div><div><br></div><div>CC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc</div><div>CXX = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++</div><div>AR = ar -r</div><div>FC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90</div><div>LD = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90</div><div>#</div><div>DFLAGS = -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS </div><div>#</div><div>WFLAGS = </div><div>#</div><div>FCDEBFLAGS =</div><div><br></div><div>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</div><div>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</div><div>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 </div><div>-Wextra -Werror -Wno-deprecated-declarations $(DFLAGS)</div><div><br></div><div>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</div><div>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</div><div>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 $(FCDEBFLAGS) </div><div>$(WFLAGS) $(DFLAGS) </div><div><br></div><div>CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations</div><div>#</div><div>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</div><div>/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'</div><div> -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</div><div>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</div><div>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'</div><div><br></div><div>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</div><div>/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++</div><div><br></div><div>Your help is highly required!</div><div><br></div><div>Best Regards</div><div><br></div><div>Jibiao Li</div><div><br></div></div></div></div></div></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/CAAk9cEhsPFQW9KQuJ1HJ5TXZao6TBDM7OSQiU7nLn1Dq_yQs9Q%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAAk9cEhsPFQW9KQuJ1HJ5TXZao6TBDM7OSQiU7nLn1Dq_yQs9Q%40mail.gmail.com</a>.<br />