[DFTB-Plus-User] magma.h/cublas.h error during OpenMP build

[Jerry Tanoury]

Dear Forum,
I am building an OpenMP version of the latest DFTB+ release using Intel 2021.3, cuda-11.2, magma-2.7.0, and GCC 10.3.0.  I am getting the following error during the magma step of the build:

[ 48%] Building Fortran object src/dftbp/CMakeFiles/dftbplus.dir/common/atomicmass.f90.o
[ 48%] Building Fortran object src/dftbp/CMakeFiles/dftbplus.dir/common/atomicrad.f90.o
In file included from /cluster/home/tanoury/DFTB+/dftbplus/src/dftbp/extlibs/magmac.c(12):
/cluster/home/tanoury/DFTB+/22.1_dependencies/built/magma-2.7.0/include/magma.h(24): catastrophic error: cannot open source file "cublas.h"
  #include <cublas.h>
                     ^

compilation aborted for /cluster/home/tanoury/DFTB+/dftbplus/src/dftbp/extlibs/magmac.c (code 4)
gmake[2]: *** [src/dftbp/CMakeFiles/dftbplus.dir/extlibs/magmac.c.o] Error 4
gmake[2]: *** Waiting for unfinished jobs....
[ 48%] Building Fortran object src/dftbp/CMakeFiles/dftbplus.dir/common/timerarray.f90.o

cublas.h and magma.h are in my path:

[tanoury at hpcnode74:dftbplus]$ whereis cublas.h
cublas: /usr/local/cuda-11.2/targets/x86_64-linux/include/cublas.h

[tanoury at hpcnode74:dftbplus]$ whereis magma.h
magma: /cluster/home/tanoury/DFTB+/22.1_dependencies/built/magma-2.7.0/include/magma.mod /cluster/home/tanoury/DFTB+/22.1_dependencies/built/magma-2.7.0/include/magma.h

I have
export CFLAGS=-I/cluster/home/tanoury/DFTB+/22.1_dependencies/built/magma-2.7.0/include:/usr/local/cuda-11.2/include:$CFLAGS

That did not solve the problem.

Any help is appreciated.  Thank you so much,
Jerry

Gerald J. Tanoury, Ph.D.
Principal Scientific Fellow
Vertex Pharmaceuticals
50 Northern Avenue
Boston, MA 02210
Office: 617-341-6219
Cell: 508-740-4986
jerry_tanoury at vrtx.com
www.vrtx.com


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