help for make interface with pwscf

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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yping
Posts: 22
Joined: Sat Apr 04, 2009 4:35 am

help for make interface with pwscf

Post by yping » Sat Apr 04, 2009 9:59 pm

Hi,
I have a problem with "make yambo interfaces" when I installed yambo.
error message:
make[1]: Entering directory `/home/yuan/yambo/yambo-3.2.0-r.315/interfaces/p2y'
gcc -g -O2 -D_C_US -D_FORTRAN_US -c /home/yuan/yambo/yambo-3.2.0-r.315/driver/getopt.c
ifort -assume bscc -O3 -tpp7 -nofor_main -I/home/yuan/yambo/yambo-3.2.0-r.315/include -I/home/yuan/espresso-3.2.3/iotk//src -o p2y driver.o getopt.o pw_errore.o mod_pw_data.o qexml_v3.2.o mod_p2y.o p2y_db1.o p2y_wf.o p2y_i.o -lint_modules -L/home/yuan/yambo/yambo-3.2.0-r.315/lib -lio -lcommon -lcommunicate -lparser -lmodules -lexternal_c -liotk -llapack -lblas -lfftw3 -lm
/home/yuan/yambo/yambo-3.2.0-r.315/lib/libiotk.a(iotk_error.o)(.text+0x414): In function `iotk_error_handler_x_':
: undefined reference to `mpi_abort_'
make[1]: *** [p2y] Error 1
make[1]: Leaving directory `/home/yuan/yambo/yambo-3.2.0-r.315/interfaces/p2y'
make: *** [interfaces] Error 2

before this, I configure yambo in this way:
./configure --with-iotk='/home/yuan/espresso-3.2.3/iotk/' --with-p2y=3.2.3 ( I also tried to add "--without-mpi" but the same error message)
In the end of configuration, it said:

# [ ] Double precision
# [X] Redundant compilation
# [ ] MPI
# [X] PW (3.2) support
# [ ] ETSF I/O support
# [ ] SCALAPACK
# [ ] NETCDF/Large Files
# [XX] Built-in BLAS/LAPACK

It looks yambo already connected with PWSCF when I configure yambo, but the problem came out when I make inferface with pwscf. So how to solve this problem?
Thank you!
yuan ping
University of California, Davis

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andrea marini
Posts: 325
Joined: Mon Mar 16, 2009 4:27 pm
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Re: help for make interface with pwscf

Post by andrea marini » Sun Apr 05, 2009 7:31 am

Dear Yuan,

I have moved your topic in the compilationsection. We will answer you there.

Cheers

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

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