[Pw_forum] compilation aborted for realus.f90

Dr. NG Siu Pang rollyng at cityu.edu.hk
Tue Nov 3 11:46:24 CET 2015


If you have updated version of Intel parallel studio, please try these

./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort \
  BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" \
  SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \
  FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"

It works for me.

PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax:+852 3442 0538

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of silentmlight
Sent: 2015年11月2日 19:47
To: Paolo Giannozzi
Cc: PWSCF Forum
Subject: Re: [Pw_forum] compilation aborted for realus.f90

Thank you. Dummy argument, the third error still be there.

From Meizu MX5

-------- Original message --------
Sender: Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>>
Time: Mon 11/2 15:14
To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Subject: Re: [Pw_forum] compilation aborted for realus.f90
Compiler version? (very) old versions of the Intel and gfortran compilers may not be able to compile recent versions of QE.

On Mon, Nov 2, 2015 at 4:34 AM, ye ji <silentmlight at gmail.com<mailto:silentmlight at gmail.com>> wrote:
I am a newbie in DFT calculation and I am trying to compile Espresso 5.2.1 on our cluster. ./configure runs smoothly but some error occurs when make. like this...

    mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK    -I../../iotk/src -I../../Modules -c add_vhub_to_deeq.f90
mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK    -I../../iotk/src -I../../Modules -c realus.f90
fortcom: Error: realus.f90, line 63: This entity cannot be PUBLIC since its derived type is PRIVATE.   [TABP]
  TYPE(realsp_augmentation),POINTER :: tabp(:) => null()
fortcom: Error: realus.f90, line 65: This entity cannot be PUBLIC since its derived type is PRIVATE.   [TABS]
  TYPE(realsp_augmentation),POINTER :: tabs(:) => null()
fortcom: Error: realus.f90, line 204: This procedure cannot be PUBLIC since it has argument(s) whose derived type(s) are PRIVATE.   [TABP]
    SUBROUTINE qpointlist(dfft, tabp)
fortcom: Error: realus.f90, line 391: A pointer dummy argument with the INTENT(IN) attribute shall not appear as an actual argument if the associated dummy argument has the INTENT(OUT) or INTENT(INOUT) attribute.   [TABP]
         CALL real_space_q( nt, ia, mbia, tabp )
compilation aborted for realus.f90 (code 1)
make[2]: *** [realus.o] 错误 1   (错误 is error in Chinese)
make[2]: Leaving directory `/home/jiye/QE/PW/src'
make[1]: *** [pw] 错误 1
make[1]: Leaving directory `/home/jiye/QE/PW'
make: *** [pw] 错误 1

I' ve also tried several other versions, only 4.1.3 could  make successfully with "--disable-shared", however, pw.x doesn't work for all examples. The math library is intel MKL and I've tried both ifort and gfortran as compiler and -O0 optimize level. (I've searched the archive to find solutions and tried to use internal libraries yet not helpful.)

Please see my make.sys file for details. I would appreciate any help.


Ye Ji

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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
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