sorry I thought the execution of PW went fine.
It seems you have compiled the program for serial execution and then
linked to parallel libraries.
you should configure for parallel execution and recompile the codes.
if it doesn't work, could you send me the make.inc file for checking ?
Pietro
On 22/10/20 10:16, Thanh-Nam Huynh wrote:
Dear Pietro and Marcelo Albuquerque,
I followed your instructions and the job has done greatly. However.
there is something weird in the output file. When I set
OMP_NUM_THREADS=64 and ran
mpirun -np 2 ...
in the output, the first lines were printed out twice.
Meanwhile, when I set OMP_NUM_THREADS=1 and ran
mpirun -np 40 ...
every line was printed out 40 times in the output file.
Something like this:
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 1934.7 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2017.0 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2027.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2062.5 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2062.5 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2069.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2070.5 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.30
Davidson diagonalization with overlap
total cpu time spent up to now is 2089.3 secs
I am not sure whether it affects the calculation time (I think it
may), but it is really annoying. Do you have any idea about this
problem and how to solve it? Thank you very much!
--
*Huynh Thanh-Nam*
Department of Materials Science and Engineering, Chungnam National
University
Yuseong-gu, Daejeon 34134, Korea
Tel: (+82) 010 5719 1521
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
