[gmx-users] Building using FFTW3 for FFT and MKL for BLAS/LAPACK
w.furnass at sheffield.ac.uk
Thu Dec 8 14:20:27 CET 2016
I understand that FFTW3 is considered preferable to MKL for FFTs in Gromacs
but am having difficulty getting Gromacs to compile so that it uses a
self-built single-precision FFTW but uses the MKL for BLAS/LAPACK linear
Is there a recommended way of doing this?
FYI I'm wanting to build Gromacs 2016.1 using
- FFTW 3.3.5 (built by Gromacs)
- MKL 2017
- GCC 4.9.2
- No CUDA/MPI support (for now)
I tried passing the following to cmake:
to cmake but got the following errors:
-- Checking that user BLAS library
-- Looking for dgemm_
-- Looking for dgemm_ - not found
CMake Warning at cmake/gmxManageLinearAlgebraLibraries.cmake:78 (message):
was specified, but it may not provide BLAS. We are proceeding by assuming
you know what you are doing and that linking F77-style to this library
Call Stack (most recent call first):
-- MKL and GMX_BLAS_USER were both specified. Using the latter for BLAS.
[100%] Linking CXX executable ../../bin/gmx
../../lib/libgromacs.so.2.1.0: undefined reference to `mkl_lapack_dlacpy'
../../lib/libgromacs.so.2.1.0: undefined reference to `mkl_blas_dcopy'
Dr Will Furnass | Research Computing Support Officer
CiCS | University of Sheffield | +44 (0)114 22 23130
http://www.sheffield.ac.uk/cics/research | http://docs.hpc.sheffield.ac.uk
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