Installation on CCPGate (ccpgate.tnw.utwente.nl) Cluster

To build with mpiifort, load the required modules of the Intel Compiler and MPI:

module load compiler
module load compiler-rt
module load mkl
module load mpi
module load trexio/2.3.0-intel     # Optional
module load python3                # Optional

Setup the build:

cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort -DENABLE_TREXIO=yes

To run the code with Intel Compilers and MPI:

mpirun -np 24  champ/bin/vmc.mov1 -i input.inp -o output.out -e error

To build with gfortran:

Setup the build:

cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=/usr/bin/mpif90

which will use LAPACK & BLAS from the Ubuntu repository. (Cmake should find them already if none of the Intel MKL variables are set.) Combining gfortran with the Intel MKL is possible but requires special care to work with the compiler flag -mcmodel=large.

To run the code on 60 processors:

mpirun -np 60 -machinefile "machinefile" -i input.inp -o output.out -e error