Hello Filippo! Thanks for your quick response. I use MVAPICH-1.2rc1, it's the only available MPI on JSC cluster and I am not allowed to use any other MPI implementations. I've sent you the files you asked.
>Среда, 20 января 2016, 0:45 +08:00 от Filippo SPIGA ><[email protected]>: > >Dear Denis, > >are you using OpenMPI or Intel MPI? > >If Open MPI, try also > >./configure MPIF90=mpiifort ... > > >If Intel MPI (I assume this is your case), try instead > >./configure MPIF90=mpiifort ... --with-scalapack=intel > > >In the meanwhile please send me personally (not to the mailing-list!) to my >email the "install/config.log" file and your make.sys. > >Regards > >-- >Mr. Filippo SPIGA, M.Sc. >Quantum ESPRESSO Foundation >http://www.quantum-espresso.org ~ skype: filippo.spiga > >***** >Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and >may be privileged or otherwise protected from disclosure. The contents are not >to be disclosed to anyone other than the addressee. Unauthorized recipients >are requested to preserve this confidentiality and to advise the sender >immediately of any error in transmission." > >On Jan 20, 2016, at 12:20 AM, Denis E. Zavelev < [email protected] > wrote: >> 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 >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > Best regards, Denis E. Zavelev
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