Dear lyzhao, tkjaer and bast,
Thank you very much for your kind assistance and guidance. I managed to initiate the compilation of DALTON using the suggested commands, but with some complications as described in the following:
When I invoked the first command:
Code: Select all
$ ./setup --fc=ifort --cc=icc --cxx=icpc --mkl=parallel --mpi
everything works fine except that I received a few warnings:
WARNING: mpi.mod compiled with different compiler, will use mpif.h instead
WARNING: Cannot determine whether MPI is built for 32bit integers
Performing Test MPI_COMPATIBLE - Failed
Performing Test MPI_COMPILER_MATCHES - Failed
Performing Test MPI_ITYPE_MATCHES - Failed
I did not proceed with the installation but instead tried to rebuild the software using:
The computer compiled the program using GNU compiler instead of Intel and everything passed successfully this time round without any warning.
Then I proceeded with make
command inside the build directory. However, I noticed that the time taken for the compilation has increased dramatically compared to the first time when it was compiled using Intel compiler.
A routine check on the system resources showed that only 1 processor core was actively involved in the compilation process.
I wish to ask whether it is normal to observe this kind of situation (where only 1 processor core is involved instead of all) with mpi compilation?
In the middle of the compilation process, an error occurred with the following message:
[ 69%] Building Fortran object CMakeFiles/dalton.x.dir/DALTON/abacus/dalton.F.o
Linking Fortran executable dalton.x
gfortran: error: unrecognized command line option ‘-mkl=parallel’
make: *** [dalton.x] Error 1
make: *** [CMakeFiles/dalton.x.dir/all] Error 2
make: *** [all] Error 2
The compilation stopped abruptly at this point and the installation is not successful.
Would you please point out my mistake and show me the correct way to compile the program if it is possible please? Thank you very much.