search

RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
47 stars 11 forks source link

Building RMG on comet at SDSC #8

Closed elbriggs closed 1 year ago

elbriggs commented 5 years ago

Execute the following from your shell prompt.

export CC=/opt/gnu/gcc/bin/gcc export CXX=/opt/gnu/gcc/bin/c++ export FC=/opt/gnu/gcc/bin/gfortran module load gnu/4.9.2 module load openmpi_ib/1.8.4 module load boost module load fftw module load cmake

Then cd in to the top level directory of the distribution and do mkdir build cd build cmake .. make -j15 rmg-cpu

elbriggs commented 5 years ago

One additional note. Running the executable on comet requires that you load the same modules in your jobscript and make sure that you use the correct mpirun command in the script which currently would be.

/opt/openmpi/gnu/ib/bin/mpirun

elbriggs commented 5 years ago

Building and running the executable on comet also works with the Intel toolchain using the following instructions.

export CC=/opt/intel/2016.3.210/compilers_and_libraries_2016.3.210/linux/bin/intel64/icc export CXX=/opt/intel/2016.3.210/compilers_and_libraries_2016.3.210/linux/bin/intel64/icc export FC=/opt/intel/2016.3.210/compilers_and_libraries_2016.3.210/linux/bin/intel64/ifort module unload intel module unload gnutools module load intel/2016.3.210 module load openmpi_ib/1.8.4 module load boost module load fftw module load fftw module load gnutools module load cmake

Then cd in to the top level directory of the distribution and do mkdir build cd build cmake .. make -j15 rmg-cpu

The intel compiler will generate lots of warnings but the build completes succesfully and runs well.

Running the executable on comet equires that you load the same modules in your jobscript and make sure that you use the correct mpirun command in the script which for the rmg build generated above would be.

/opt/openmpi/gnu/ib/bin/mpirun

elbriggs commented 5 years ago

Building on comet now requires loading one additional module.

module load hdf5

elbriggs commented 4 years ago

March 6 updated build instructions on comet. Use

export CC=/opt/gnu/gcc/bin/gcc export CXX=/opt/gnu/gcc/bin/g++ export FC=/opt/openmpi/gnu/ib/bin/mpif90 module load gnu module load openmpi_ib module load boost module load fftw module load cmake module load mkl

Then cd in to the top level directory of the distribution and do mkdir build cd build cmake .. make -j15 rmg-cpu

Running the executable on comet equires that you load the same modules in your jobscript and make sure that you use the correct mpirun command in the script which for the rmg build generated above would be.

/opt/openmpi/gnu/ib/bin/mpirun