I am trying to compile Dalton in serial (for now) but I am having errors when I try to do a calculation.
I am using a Mac mojave (10.14.3) with intel 2017 update 8 (the last update in 2017). My setup is the same as in the installation webpage
(https://dalton-installation.readthedocs ... neral.html)
./setup --fc=ifort --cc=icc --cxx=icpc --mkl=sequential --int64
this is the output
then I go to build and do: make -j 8FC=ifort CC=icc CXX=icpc cmake -DENABLE_MPI=OFF -DENABLE_SGI_MPT=OFF -DENABLE_OPENMP=OFF -DENABLE_64BIT_INTEGERS=ON -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DENABLE_AUTO_BLAS=ON -DENABLE_AUTO_LAPACK=ON -DMKL_FLAG="-mkl=sequential" -DENABLE_AUTO_BLAS=OFF -DENABLE_AUTO_LAPACK=OFF -DCMAKE_BUILD_TYPE=release /Users/student/Programs/dalton
--Switch off warnings due to incompatibility XCode 4 and Intel 11 on OsX 10.6
-- User set explicit MKL flag which is passed to the compiler and linker: -mkl=sequential
-- This disables math detection and builtin math libraries
-- Setting -DHAVE_MKL_BLAS and -DHAVE_MKL_LAPACK
-- GIT_BRANCH : master
-- System : Darwin
-- Processor type : x86_64
-- Fortran compiler flags: -fpp -assume byterecl -DVAR_IFORT -mkl=sequential -i8 -Qoption,ld,-w -O3 -ip -diag-disable 8290 -diag-disable 8291
-- C compiler flags : -g -wd981 -wd279 -wd383 -vec-report0 -wd1572 -wd1777 -restrict -DRESTRICT=restrict -mkl=sequential -O3 -ip
-- Libraries : /Users/student/Programs/dalton/build/external/lib/libqfitlib.a;/Users/student/Programs/dalton/build/external/lib/libpelib.a;-mkl=sequential
-- Definitions : SYS_DARWIN;SYS_UNIX;HAVE_NO_LSEEK64;VAR_IFORT;HAVE_MKL_BLAS;HAVE_MKL_LAPACK;BUILD_GEN1INT;BUILD_QFITLIB;VAR_MFDS;_FILE_OFFSET_BITS=64;IMPLICIT_NONE;BINARY_INFO_AVAILABLE;INSTALL_BASDIR="/Users/student/Programs/dalton/build/basis";VAR_INT64;VAR_64BITS;INSTALL_WRKMEM=64000000;INSTALL_MMWORK=1;BUILD_PELIB;BUILD_QFITLIB
-- The Fortran compiler identification is Intel 17.0.8.20180907
-- The C compiler identification is Intel 17.0.8.20180907
-- The CXX compiler identification is Intel 17.0.8.20180907
-- Check for working Fortran compiler: /Users/student/Programs/Intel/2017.8.059/bin/ifort
-- Check for working Fortran compiler: /Users/student/Programs/Intel/2017.8.059/bin/ifort -- works
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Checking whether /Users/student/Programs/Intel/2017.8.059/bin/ifort supports Fortran 90
-- Checking whether /Users/student/Programs/Intel/2017.8.059/bin/ifort supports Fortran 90 -- yes
-- Check for working C compiler: /Users/student/Programs/Intel/2017.8.059/bin/icc
-- Check for working C compiler: /Users/student/Programs/Intel/2017.8.059/bin/icc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Detecting C compile features
-- Detecting C compile features - done
-- Check for working CXX compiler: /Users/student/Programs/Intel/2017.8.059/bin/icpc
-- Check for working CXX compiler: /Users/student/Programs/Intel/2017.8.059/bin/icpc -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found Git: /usr/bin/git
-- Polarizable Continuum Model via PCMSolver DISABLED
-- Configuring done
-- Generating done
-- Build files have been written to: /Users/student/Programs/dalton/build
configure step is done
now you need to compile the sources:
$ cd build
$ make
In the middle of the output I can read this messages
and then the error when I do a calculation:[ 8%] Building C object CMakeFiles/dalton.dir/DALTON/dft/cube-fast.c.o
icc: command line remark #10148: option '-vec-report0' not supported
[ 8%] Building Fortran object CMakeFiles/dalton.dir/DALTON/dft/dft_dftd.F.o
icc: command line remark #10148: option '-vec-report0' not supported
icc: command line remark #10148: option '-vec-report0' not supported
...more code
[ 99%] Built target dalton
Scanning dependencies of target dalton.x
[ 99%] Building Fortran object CMakeFiles/dalton.x.dir/DALTON/main/dalton.F.o
[100%] Linking Fortran executable dalton.x
[100%] Built target dalton.x
if I use otool -L (same as ldd)Negative ICKITR in CCSD_INIT1
Calculation too large for 32-bit integersTry rebuilding Dalton using 64-bit integers
otool -L /Users/student/Programs/dalton/build/dalton.x
/Users/student/Programs/dalton/build/dalton.x:
@rpath/libmkl_intel_ilp64.dylib (compatibility version 0.0.0, current version 0.0.0)
@rpath/libmkl_sequential.dylib (compatibility version 0.0.0, current version 0.0.0)
@rpath/libmkl_core.dylib (compatibility version 0.0.0, current version 0.0.0)
/usr/lib/libc++.1.dylib (compatibility version 1.0.0, current version 307.5.0)
/usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version 1238.60.2)

Any help would be appreciated
Kind regrards,
Marco
p.d I have used also install_name_tool -change for the @rpath libraries, but still the same error

rpath tutorial can be found here: https://software.intel.com/en-us/forums ... pic/698021