qe-config

Script started on Tue 12 Sep 2017 04:04:05 PM IRDT
[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# export SCALAPACK_LIBS="-L/share/apps/computer/scalapack -lscalapack"
[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# export BLAS_LIBS="-L/share/apps/computer/OpenBLAS-0.2.18 -lopenblas"
[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# export FFT_LIBS="-L/share/apps/computer/fftw-3.3.6-pl2/lib -lfftw3"
[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# ./configure --prefix=/share/apps/chemistry/qe-6.1
checking build system type... x86_64-pc-linux-gnu
checking ARCH... x86_64
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking for ifort... no
checking for pgf90... no
checking for pathf95... no
checking for sunf95... no
checking for openf95... no
checking for nagfor... no
checking for gfortran... gfortran
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... yes
checking whether gfortran accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... yes
checking whether mpif90 accepts -g... yes
checking version of mpif90... gfortran 4.4
setting F90... gfortran
setting MPIF90... mpif90
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
setting CFLAGS... -O3
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
setting F77... gfortran
using F90... gfortran
setting FFLAGS... -O3 -g
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
setting FFLAGS_NOOPT... -O0 -g
setting CPP... cpp
setting CPPFLAGS... -P -traditional
setting LD... mpif90
setting LDFLAGS... -g -pthread
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from gfortran... -v
checking for Fortran 77 libraries of gfortran...  -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/lib/../lib64 -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../.. -lgfortranbegin -lgfortran -lm
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
setting BLAS_LIBS... -L/share/apps/computer/OpenBLAS-0.2.18 -lopenblas
checking for library containing dspev... none required
checking FFT... checking for DftiComputeForward in -lmkl_intel_lp64... no
checking for library containing dfftw_execute_dft... none required
 -L/share/apps/computer/fftw-3.3.6-pl2/lib -lfftw3
checking MASS...
checking for library containing mpi_init... none required
checking ELPA...
checking for ranlib... ranlib
checking for wget... wget -O
setting WGET... wget -O
setting DFLAGS... -D__FFTW3 -D__MPI -D__SCALAPACK
setting IFLAGS... -I$(TOPDIR)/include -I../include/
configure: creating ./config.status
config.status: creating install/make_lapack.inc
config.status: creating include/fft_defs.h
config.status: creating include/configure.h
config.status: creating make.inc
config.status: creating configure.msg
config.status: creating install/make_wannier90.inc
config.status: creating include/c_defs.h
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...).  This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
  BLAS_LIBS=-L/share/apps/computer/OpenBLAS-0.2.18 -lopenblas
  LAPACK_LIBS= -L/share/apps/computer/OpenBLAS-0.2.18 -lopenblas
  SCALAPACK_LIBS=-L/share/apps/computer/scalapack -lscalapack
  FFT_LIBS= -L/share/apps/computer/fftw-3.3.6-pl2/lib -lfftw3

Please check if this is what you expect.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment detected successfully.\
Configured for compilation of parallel executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success
[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# make all
test -d bin || mkdir bin
( cd FFTXlib ; make TLDEPS= all || exit 1 )
make[1]: Entering directory `/share/apps/chemistry/qe-6.1/source/FFTXlib'
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_param.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_support.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c stick_base.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_types.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c task_groups.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c scatter_mod.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_scalar.ARM_LIB.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_scalar.DFTI.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_scalar.ESSL.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_scalar.FFTW.f90
mpif90 -O3 -g -x f95-cpp-input -D__FFTW3 -D__MPI -D__SCALAPACK  -I/share/apps/chemistry/qe-6.1/source//include -I../include/  -c fft_scalar.FFTW3.f90
fft_scalar.FFTW3.f90:27: error: fftw3.f: No such file or directory
fft_scalar.FFTW3.f90:641.65:

            f(1:), (/ldx, ldy, ldz/), 1, ldx, idir, FFTW_ESTIMATE)
                                                                 1
Error: Symbol 'fftw_estimate' at (1) has no IMPLICIT type
fft_scalar.FFTW3.f90:452.38:

            f(1:), idir, FFTW_ESTIMATE)
                                      1
Error: Symbol 'fftw_estimate' at (1) has no IMPLICIT type
fft_scalar.FFTW3.f90:314.28:

               FFTW_ESTIMATE)
                            1
Error: Symbol 'fftw_estimate' at (1) has no IMPLICIT type
fft_scalar.FFTW3.f90:149.82:

     (/SIZE(c)/), 1, ldz, cout, (/SIZE(cout)/), 1, ldz, idir, FFTW_ESTIMATE)
                                                                           1
Error: Symbol 'fftw_estimate' at (1) has no IMPLICIT type
make[1]: *** [fft_scalar.FFTW3.o] Error 1
make[1]: Leaving directory `/share/apps/chemistry/qe-6.1/source/FFTXlib'
make: *** [libfft] Error 1
]0;mahmood@cluster:/share/apps/chemistry/qe-6.1/source[31mroot[m[31m@[m[mahmood@cluster:/share/apps/chemistry/qe-6.1/source]# exit
exit

Script done on Tue 12 Sep 2017 04:05:46 PM IRDT