[Pw_forum] compiling QE: fftw problems

Denis E. Zavelev metalian at mail.ru
Tue Jan 19 17:20:19 CET 2016


I am trying to compile QE on JSC RAS cluster. As I have user permissions, I can install any programs only locally.
Cluster works under Linux. We have intel compilers (mpif90, icc, ifort) and MKL installed on cluster. No FFTW libraries are installed though even MKL ones (I have to build them locally). 

I've downloaded espresso 5.3.0 from the site. 
Configure script finished successfully. But then I got 2 warnings and subsequent error message when compiling internal FFT.

I decided to use some other FFT libs.
So I've downloaded FFTW3 from its site, successfully built, tested and installed it. But the same error message. 

Libraries found by configure script:
  BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
  SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
  FFT_LIBS= -lfftw3 

Here's the output:

bash-3.2$ make pw
make: Warning: File `make.sys' has modification time 0.47 s in the future
test -d bin || mkdir bin
( cd FFTXlib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory `/nethome/metalian/espresso/espresso-5.3.0/FFTXlib'
make[1]: Warning: File `../make.sys' has modification time 0.46 s in the future
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c fft_types.f90
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c scatter_mod.f90
icc -O3 -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK  -I../include  -c fftw.c
fftw.c(27449): warning #188: enumerated type mixed with another type

fftw.c(27450): warning #188: enumerated type mixed with another type

mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c fft_scalar.f90
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c fft_parallel.f90
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c fft_smallbox.f90
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c fft_interfaces.f90
mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK   -I../include -I../iotk/src -I. -c stick_base.f90
stick_base.f90(169): error #6404: This name does not have a type, and must have an explicit type.   [MPI_IN_PLACE]
compilation aborted for stick_base.f90 (code 1)
make[1]: *** [stick_base.o] Error 1
make[1]: Leaving directory `/nethome/metalian/espresso/espresso-5.3.0/FFTXlib'
make: *** [libfft] Error 1

I've also tries espresso 5.2.1. Configure works the same way, but compilation also fails though not so fast, it ends on the following:

fft_scalar.f90(69): #error: can't find include file: fftw3.f
make[1]: *** [fft_scalar.o] Error 1
make[1]: Leaving directory `/nethome/metalian/espresso/espresso-5.2.1/Modules'
make: *** [mods] Error 1

This is strange because
-sh-3.2$ ls /nethome/metalian/soft/include/
fftw3.f  fftw3.f03  fftw3.h  fftw3l.f03  fftw3q.f03

-sh-3.2$ export
export C_INCLUDE_PATH="/nethome/metalian/soft/include"
export INCLUDE="/nethome/metalian/soft/include:/opt/intel/composerxe-2011.3.174/mkl/include:/opt/intel/composerxe-2011.3.174/mkl/include"

[I've mentioned only environment variables dealing with including]

So what am I doing wrong?
Are there any experienced users of Quantum Expresso on JSC cluster?

Best regards,
Denis E. Zavelev

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