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

[Bálint Aradi]

Dear Jerry,

at our development server we add the CUDA include directory to the CPATH 
environment variable (and actually, also the MAGMA include directory).

Best regards,

Bálint


On 05.05.23 19:40, Jerry Tanoury wrote:
> 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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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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