Compiling Yambo-4.4.0

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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Longjun Xiang
Posts: 34
Joined: Tue May 07, 2019 9:53 am

Compiling Yambo-4.4.0

Post by Longjun Xiang » Sun Dec 15, 2019 8:34 am

I have used the following options [make-yambo-4.4.0.sh] to compile the recent released Yambo-4.4.0 version.

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But when I create the input file I see the serial build information in the generated input file, is there any problem in my [make-yambo-4.4.0.sh] file?
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Dr. Longjun Xiang
School of Physical Science and Technology, ShanghaiTech University, China

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Daniele Varsano
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Re: Compiling Yambo-4.4.0

Post by Daniele Varsano » Sun Dec 15, 2019 10:13 am

Dear Longjun,
you can try to set the parallel compilers directly to the FC/CC/F// variables:
FC=mpiifort
CC=mpiicc
F77=mpiifort

if it does not work can you post the config.log file, config/setup and config/report files?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Longjun Xiang
Posts: 34
Joined: Tue May 07, 2019 9:53 am

Re: Compiling Yambo-4.4.0

Post by Longjun Xiang » Sun Dec 15, 2019 12:15 pm

The problem still exist. All files have been attached.
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Dr. Longjun Xiang
School of Physical Science and Technology, ShanghaiTech University, China

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Daniele Varsano
Posts: 4209
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Compiling Yambo-4.4.0

Post by Daniele Varsano » Sun Dec 15, 2019 7:05 pm

Dear Longjun,
you should move the commented line in your script at the end. In the way you modified it, the configure run without any option:
see at the beginning of config.log

Code: Select all

  $ ./configure
and only serial gfortran compilers were found, see at the end of the report:

Code: Select all

# - COMPILERS -
#
# FC kind = gfortran GNU Fortran (GCC) 4.8.5 20150623 (Red Hat 4.8.5-4)
# MPI kind=
# [ CPP ] gcc -E -P   -D_FFTW       -D_TIMING
# [ FPP ] gfortran -E -P -cpp   -D_FFTW       -D_TIMING
# [ CC  ] gcc -O2 -D_C_US -D_FORTRAN_US
# [ FC  ] gfortran -O3 -g -mtune=native
# [ FCUF] -O0 -g -mtune=native
# [ F77 ] gfortran -O3 -g -mtune=native
# [ F77U] -O0 -g -mtune=native
# [Cmain]
#
Try to run simply,

Code: Select all

 ./configure FC=mpiifort CC=mpiicc F77=mpiifort 
and see if the MPI compilers are recognized, you should find at the end of the configure, or in the ./config/report

Code: Select all

# - PARALLEL SUPPORT -
#
# [-] MPI
The MPI checkbox coressed.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Longjun Xiang
Posts: 34
Joined: Tue May 07, 2019 9:53 am

Re: Compiling Yambo-4.4.0

Post by Longjun Xiang » Mon Dec 16, 2019 5:02 am

Thanks. The problem is solved.
Dr. Longjun Xiang
School of Physical Science and Technology, ShanghaiTech University, China

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