[DFTB-Plus-User] OpenMP with DFTB+

Alessandro LANDI alelandi1 at unisa.it
Thu Nov 21 14:26:43 CET 2019


Dear DFTB+ users,
I have a problem related the use of DFTB+ with OpenMP.

I am using a Linux Ubuntu 14.04.6, with 8 cores.

I have tried to run the attached input file (conjugate gradient
optimization of a rubrene cell with cell axes invariated) both using an old
DFTB+ version (1.3) and using the latest stable release (19.1), but in both
cases when typing the "top" command under Linux environment, I get a %CPU
usage of 100%, thus indicating a single thread in use.

I have used the attached makefile to compile the DFTB+ code (I attach both
1.3 and 19.1 version). I have used gfortran and gcc 7.4.0 versions. I have
installed blas, lapack, arpack and atlas libraries.
Moreover, of course I have set "export OMP_NUM_THREADS=8" in my Linux
environment.

I have tried to browse the web looking for similar problems, but
unfortunately, I found nothing.

Do you please have any suggestions on what I am doing wrong?

Best regards,
Alessandro

-- 
Alessandro Landi, Assegnista di Ricerca
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969390
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