p2y with qe 4.3.2

freethemullet · Post by **freethemullet** » Sun Oct 30, 2011 10:03 pm

Hi,

I am trying to configure yambo (3.2.4-r.885) with qe (4.3.2) on ubuntu 11.10 (64-bit). QE was compiled in serial. I am using the following configure:

./configure --with-iotk='~/Documents/espresso-4.3.2/iotk' --with-p2y=4.3.2 --without-mpi

The relevant output:

# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [ ] PW (4.0) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] LibXC
# [ ] NETCDF/HDF5/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] gcc -E -P
# [ C ] gcc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC]
# [ F90 ] gfortran -O3 -mtune=native
# [MPIF ]
# [ F77 ] gfortran -O3 -mtune=native
# [Cmain]
# [NoOpt] -O0 -mtune=native

Any ideas why # [ ] PW (4.0) support remains unchecked?

Post by **claudio** » Mon Oct 31, 2011 12:52 pm

Dear Sam

I also have espresso 4.3.2 but I didn't find any problem to link iotk with yambo,

please put your config.log in attachment in the forum.

Anyway check that yambo and espresso, are compiled with the same compiler and the same
compiling options.

Claudio

freethemullet · Post by **freethemullet** » Mon Oct 31, 2011 11:57 pm

Hi Claudio,

Thank you for the quick reply. I have attached my config.log. qe was configured as is: ./configure --disable-parallel. Since I don't have intel compilers, default gfortran and gcc were used. Do you recall how you configured qe?

Post by **claudio** » Tue Nov 01, 2011 10:31 am

Dear Sam

in your example yambo is not able to find libiotk.a, check if this library
is in your path:

~/Documents/espresso-4.3.2/iotk/src/libiotk.a

and try to put the full path.

I configure my espresso as ./configure FC=gfortran

Cla

freethemullet · Post by **freethemullet** » Tue Nov 01, 2011 5:47 pm

Hi Claudio,

The library is indeed in that path. I have reconfigured qe and yambo, and still yambo could not find the iotk:

"checking ~/Documents/espresso-4.3.2/iotk/src/libiotk.a IOTK library... no"

When I perform: ~/Documents$ find -name libiotk*, the result is

"./espresso-4.3.2/S3DE/iotk/src/libiotk.a"

Substituting that path gives the same result:

"checking ~/Documents/espresso-4.3.2/S3DE/iotk IOTK library... no"
"checking ~/Documents/espresso-4.3.2/S3DE/iotk/src/libiotk.a IOTK library... no"

Continuing on with the trial and error method, I replaced ~ with /home/username/ and:

# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [X] PW (4.0) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] LibXC
# [ ] NETCDF/HDF5/Large Files
# [XX ] Built-in BLAS/LAPACK/LOCAL

Thank you for your help.

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