shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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Need to Update Compiling Instructions #64

Closed TiffanyAnn closed 5 years ago

TiffanyAnn commented 5 years ago

This is an issue with the online documentation rather than the code itself. Compilation fails when following the instructions on the website for building on NERSC systems (http://jdftx.org/Supercomputers.html) and results in the following error:

-- Found GSL: /usr/common/software/gsl/2.1/gnu/lib/libgsl.a
-- Found MKL:
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.a;/opt/intel/mkl/lib/intel64/libmkl_sequential.a;/opt/intel/mkl/lib/intel64/libmkl_core.a
CMake Error at CMake-Modules/FindFFTW3.cmake:34 (message):
Could not find FFTW3 headers (Add -D FFTW3_PATH=<path> to the cmake
commandline for a non-standard installation)
Call Stack (most recent call first):
CMakeLists.txt:75 (find_package)

The issue is that the instructions online say module load gcc cmake gsl fftw, but this loads FFTW2, not FFTW3.

To remedy this, it was necessary to do module load cray-fftw, which provides FFTW3 on NERSC Cori.

abhiShandy commented 5 years ago

Thanks for pointing it out.