IOTK error in p2y for espresso-5.0.2
Posted: Fri Jul 05, 2013 6:22 pm
Dear all,
I try the Si GW example, but I am unable to generate databases using p2y
When the following command is executed
p2y -F ./Si.save/data-file.xml
after running scf and nscf calulations with espresso I get the following error
[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_gk IOTK error ierr: 1
This has been addressed in an earlier post viewtopic.php?f=1&t=400&hilit=Error+in+ ... error+ierr
I tried all three remedies proposed by Stik Azzi but could not get around it.
I would appreciate any assistance regarding this error. I have given information about compilation of yambo below.
Thanks
Laalitha
Info:
Yambo version: 3.4.0 rev.2132 as given by yambo -H
espresso version: v.5.0.2 (svn rev. 9656)
Compilers for both yambo and espresso : Intel composer_xe_2013.2.146 on TACC stampede cluster
Yambo configure options
./configure FC=mpif90 F77=mpif90 CC=icc LDFLAGS=-nofor_main \
--with-blas="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-lapack="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-blacs="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-scalapack="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-iotk="/home1/02400/laalitha/work/codes/espresso-5.0.2/iotk/" \
--with-p2y=5.0
Output after running configure
#
# [VER] 3.4.0 r.2132
#
# [SYS] linux@x86_64
# [SRC] /home1/02400/laalitha/work/codes/yambo/build
# [BIN] /home1/02400/laalitha/work/codes/yambo/build/bin
# [FFT] Goedecker Fast Fourier transform with 0 cache
#
# [ ] Double precision
# [X] Redundant compilation
# [X] MPI
# [ ] OpenMP
# [X] PW (5.0) support
# [ ] ETSF I/O support
# [X] SCALAPACK
# [ ] NETCDF/HDF5/Large Files
# [ X] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] icc -E -ansi
# [ C ] icc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC] mpicc -g -O2 -D_C_US -D_FORTRAN_US
# [ F90 ] mpif90 -O
# [MPIF ] mpif90 -O
# [ F77 ] mpif90 -O
# [Cmain]
# [NoOpt] -O0
#
# [ MAKE ] make
# [EDITOR] vim
#
I try the Si GW example, but I am unable to generate databases using p2y
When the following command is executed
p2y -F ./Si.save/data-file.xml
after running scf and nscf calulations with espresso I get the following error
[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_gk IOTK error ierr: 1
This has been addressed in an earlier post viewtopic.php?f=1&t=400&hilit=Error+in+ ... error+ierr
I tried all three remedies proposed by Stik Azzi but could not get around it.
I would appreciate any assistance regarding this error. I have given information about compilation of yambo below.
Thanks
Laalitha
Info:
Yambo version: 3.4.0 rev.2132 as given by yambo -H
espresso version: v.5.0.2 (svn rev. 9656)
Compilers for both yambo and espresso : Intel composer_xe_2013.2.146 on TACC stampede cluster
Yambo configure options
./configure FC=mpif90 F77=mpif90 CC=icc LDFLAGS=-nofor_main \
--with-blas="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-lapack="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-blacs="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-scalapack="-L$MKLROOT/lib/intel64 $MKLROOT/lib/intel64/libmkl_blas95_lp64.a $MKLROOT/lib/intel64/libmkl_lapack95_lp64.a -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
--with-iotk="/home1/02400/laalitha/work/codes/espresso-5.0.2/iotk/" \
--with-p2y=5.0
Output after running configure
#
# [VER] 3.4.0 r.2132
#
# [SYS] linux@x86_64
# [SRC] /home1/02400/laalitha/work/codes/yambo/build
# [BIN] /home1/02400/laalitha/work/codes/yambo/build/bin
# [FFT] Goedecker Fast Fourier transform with 0 cache
#
# [ ] Double precision
# [X] Redundant compilation
# [X] MPI
# [ ] OpenMP
# [X] PW (5.0) support
# [ ] ETSF I/O support
# [X] SCALAPACK
# [ ] NETCDF/HDF5/Large Files
# [ X] Built-in BLAS/LAPACK/LOCAL
#
# [ CPP ] icc -E -ansi
# [ C ] icc -g -O2 -D_C_US -D_FORTRAN_US
# [MPICC] mpicc -g -O2 -D_C_US -D_FORTRAN_US
# [ F90 ] mpif90 -O
# [MPIF ] mpif90 -O
# [ F77 ] mpif90 -O
# [Cmain]
# [NoOpt] -O0
#
# [ MAKE ] make
# [EDITOR] vim
#