Environment

A simple collection of necessary external libraries for my simulation You should have cmake>=3.10 installed.

Case 1 if you do not have any compilers:

• install conda
• create a conda environment, for example

conda create -n py3 python=3

• install compilers and necessary libs in the conda environment:

conda activate py3
conda install mkl-devel scipy numpy openmpi mpi4py gcc_linux-64 gxx_linux-64 gfortran_linux-64 boost

• setup environment variables

export MKL_THREADING_LAYER=GNU         # necessary because conda uses gcc
export MKL_INTERFACE_LAYER=GNU,LP64    # necessary because conda uses gcc
export MKLROOT=/full/path/to/conda/envs/py3

• run Compile.py:

python3 ./Compile.py # default to gcc & non-debug flags

Case 2 if you have compiler and other math libraries

Modify Compile.py properly so you are invoking the correct compiler with proper flags. An example of invoking intel compilers with multiple arch dispatch is included there.

After compilation:

• check the compilation logs in */build/Testing/Temporary to see if any error occurs.
• check if the installed /full/install/path/share/pvfmm/pvfmmConfig.cmake file has correct path

Dependency:

• gcc>=7 for full c++14 support
• mpicxx and mpicc
• mkl or other proper BLAS, LAPACK, and FFTW libs
• Proper MKL environment variables setup:

$ env | grep MKL
MKL_THREADING_LAYER=GNU         # necessary if using gcc
MKL_INTERFACE_LAYER=GNU,LP64    # necessary if using gcc
MKLROOT=/full/path/to/MKL/library/base/folder
$ ls $MKLROOT/lib | grep libmkl_rt.so
libmkl_rt.so
$ ls $MKLROOT/include | grep mkl.h
mkl.h