Difference between revisions of "Espresso Configuration"

From UFRC
Jump to navigation Jump to search
Line 1: Line 1:
 +
{{review}}
 
Go back to the main [[Espresso]]  page.
 
Go back to the main [[Espresso]]  page.
[[Category:Software]]
 
 
= Espresso 5.2.0 Compile Configuration =
 
= Espresso 5.2.0 Compile Configuration =
 
== Serial Version ==
 
== Serial Version ==

Revision as of 20:32, 2 August 2021

120px-Icon-cleanup.png
This article may require cleanup to meet UFRC standards. It's either outdated, has factual errors, has broken links, too terse, too verbose, or inappropriate for UFRC public wiki.

Go back to the main Espresso page.

Espresso 5.2.0 Compile Configuration

Serial Version

Building Espresso 5.2.0 serial version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/espresso/5.2.0/bin CC=icc CXX=icpc F77=ifort F90=ifort FC=ifort --disable-parallel FFT_LIBS="/apps/intel/2013/fftw/3.3.3/lib -lfftw3" LAPACK_LIBS="/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 --lmkl_intel_lp64"
$ make all
$ cd PW/tests/
$ pw.x -i dipole.in

These instructions will compile the program and run the test "pw.x" with input file "dipole.in".

Parallel Version

Building Espresso 5.2.0 parallel version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/openmpi/1.6.5/espresso/bin CC=mpicc CXX=mpicxx F77=mpif77 F90=mpif90 FC=mpif90 --enable-parallel FFT_LIBS=-L/apps/intel/2013/openmpi/1.6.5/fftw/3.3.3/lib -lfftw3 LAPACK_LIBS=-L/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 -lmkl_intel_lp64
$ make all
$ cd PW/tests/
$ mpirun -np 6 pw.x -i dipole.in

These instructions will compile the program and run the test "pw.x" with input file "dipole.in" using 6 processors.