Hello!
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
LAPACK_LIBS=
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
EXPECT_INT(dir);
^
fftw.c(27450): warning #188: enumerated type mixed with another type
EXPECT_INT(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]
CALL MPI_ALLREDUCE(MPI_IN_PLACE, st, SIZE(st), MPI_INTEGER, MPI_SUM,
comm, ierr)
-----------------------------^
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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