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I am trying to compile abinit with the following build.ac

enable_mpi=yes
enable_mpi_io=yes
FC=/usr/local/bin/mpif90
CC=/usr/local/bin/mpixlc-latestmpi
CXX=/usr/local/bin/mpixlcxx-latestmpi
enable_openmp="yes"
with-linalg-flavour='scalapack'
with_linalg_libs="-L/usr/local/tools/scalapack/lib -lscalapack"


However, when I configure the code I get

Summary of important options:
* C compiler : ibm version 12.1
* Fortran compiler: gnu version 4.4
* architecture : ibm powerpc64 (64 bits)
* debugging : basic
* optimizations : standard
* OpenMP enabled : yes (collapse: yes)
* MPI enabled : yes
* MPI-IO enabled : yes
* GPU enabled : no (flavor: none)
* TRIO flavor = none
* TIMER flavor = abinit (libs: ignored)
* LINALG flavor = netlib-fallback (libs: ignored)
* ALGO flavor = none (libs: ignored)
* FFT flavor = none (libs: ignored)
* MATH flavor = none (libs: ignored)
* DFT flavor = none

so the fallback has been used for the linear algebra. If I try to compile this it fails, because when it tries to compile the blacs it says

make[5]: Entering directory `/g/g92/lim30/abinit-7.8.2/fallbacks/sources/lapack-abinit_6.10/blas'
/usr/local/bin/mpif90 -ffixed-form -g -ffree-line-length-none -fopenmp -O2 -mtune=native -march=native -g -O2 -c caxpy.f
/usr/local/bin/mpif90 -ffixed-form -g -ffree-line-length-none -fopenmp -O2 -mtune=native -march=native -g -O2 -c ccopy.f
/usr/local/bin/mpif90 -ffixed-form -g -ffree-line-length-none -fopenmp -O2 -mtune=native -march=native -g -O2 -c cdotc.f
/usr/local/bin/mpif90 -ffixed-form -g -ffree-line-length-none -fopenmp -O2 -mtune=native -march=native -g -O2 -c cdotu.f
/usr/local/bin/mpif90 -ffixed-form -g -ffree-line-length-none -fopenmp -O2 -mtune=native -march=native -g -O2 -c cgbmv.f
f951: error: unrecognized command line option "-march=native"f951: error: unrecognized command line option "-march=native"f951: error: unrecognized command line option "-march=native"

hence I would like to define an alternative.

Thank you for your help.

HI,

some inconsistencies :

1)

FC=/usr/local/bin/mpif90
CC=/usr/local/bin/mpixlc-latestmpi

and

* C compiler : ibm version 12.1
* Fortran compiler: gnu version 4.4

fortran may be xlf

there is a problem with your environment ( PATH, … )

2) with-linalg-flavour='scalapack'

it's not enough ! you need also blas/lapack libraries
it's why , the compilation compiles blas and lapack :

make[5]: Entering directory `/g/g92/lim30/abinit-7.8.2/fallbacks/sources/lapack-abinit_6.10/blas'

you may use : with-linalg-flavour='netlib+scalapack'

3) "-mtune=native -march=native" is not xlc/xlf options : it's GCC compiler's options


To try to understand your environment, what are the results of commands :



jmb

I get the following

/usr/local/bin/mpif90 --version
GNU Fortran (BGQ-V1R2M2-140717) 4.4.7
Copyright (C) 2010 Free Software Foundation, Inc.

/usr/local/bin/mpif90 -show
/bgsys/drivers/ppcfloor/gnu-linux/bin/powerpc64-bgq-linux-gfortran -fno-underscoring -I/bgsys/drivers/ppcfloor -I/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/sys/include -I/bgsys/drivers/ppcfloor/spi/include -I/bgsys/drivers/ppcfloor/spi/include/kernel/cnk -L/bgsys/drivers/ppcfloor/spi/lib -L/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/sys/lib -L/bgsys/drivers/ppcfloor/spi/lib -L/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/sys/lib -L/bgsys/drivers/ppcfloor/spi/lib -Wl,-rpath,/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/lib:/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/sys/lib -I/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/gcc/include -I/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/gcc/include -L/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/gcc/lib -lmpichf90 -Wl,-rpath -Wl,/usr/local/tools/deg/drivers/V1R2M0/ppc64/comm/gcc/lib -lmpich -lopa -lmpl -lpami -lSPI -lSPI_cnk -lrt -lpthread -lstdc++ -lpthread

which elf
/usr/bin/which: no elf in (/usr/lib64/qt-3.3/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/usr/global/tools/git/bgqos_0/git-1.8.4.4/bin:/opt/ibmcmp/vacpp/bg/12.1/bin:/opt/ibmcmp/xlf/bg/14.1/bin:.)

xlf -qversion
IBM XL Fortran for Blue Gene, V14.1
Version: 14.01.0000.0010

echo $PATH
/usr/lib64/qt-3.3/bin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/usr/global/tools/git/bgqos_0/git-1.8.4.4/bin:/opt/ibmcmp/vacpp/bg/12.1/bin:/opt/ibmcmp/xlf/bg/14.1/bin:.

uname -ar
Linux 2.6.32-431.23.3.1chaos.2blueos_small_pages.bl2.2.ppc64 #1 SMP Tue Oct 21 17:35:40 PDT 2014 ppc64 ppc64 ppc64 GNU/Linux

However, I would like to use the libraries that have been installed on the HPC instead of the fallbacks because they have optimised.

Thank you.

I make a typo ! it's not "which elf" but



is it a Blue Gene machine ?

perhaps, you can try with

FC=/usr/local/bin/mpif90-latestmpi
CC=/usr/local/bin/mpixlc-latestmpi

what are the results of commands :



what is the OS ? Redhat or OpenSuSe ?

you can use the ESSL/ibm library and use : --with-linalg-flavour='essl+scalapack'
but where is installed this library…

It is blue gene.

which xlf gives
/opt/ibmcmp/xlf/bg/14.1/bin/xlf

When I try with FC=mpif90-latestmpi I get the same error as before.

usr/local/bin/mpif90-latestmpi -show
/bgsys/drivers/V1R2M2/ppc64/gnu-linux/bin/powerpc64-bgq-linux-gfortran -fno-underscoring -I/bgsys/drivers/V1R2M2/ppc64 -I/bgsys/drivers/V1R2M2/ppc64/comm/sys/include -I/bgsys/drivers/V1R2M2/ppc64/spi/include -I/bgsys/drivers/V1R2M2/ppc64/spi/include/kernel/cnk -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib64 -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/sys/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/sys/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib64 -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -I/bgsys/drivers/V1R2M2/ppc64/comm/include -I/bgsys/drivers/V1R2M2/ppc64/comm/include/gnu -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -lmpichf90-gcc -lmpich-gcc -lopa-gcc -lmpl-gcc -lpami-gcc -lSPI -lSPI_cnk -lrt -lpthread -lstdc++ -lpthread

/usr/local/bin/mpixlc-latestmpi -show
/opt/ibmcmp/vacpp/bg/12.1/bin/bgxlc -I/bgsys/drivers/V1R2M2/ppc64/comm/include -I/bgsys/drivers/V1R2M2/ppc64/comm/lib/xl -I/bgsys/drivers/V1R2M2/ppc64 -I/bgsys/drivers/V1R2M2/ppc64/comm/sys/include -I/bgsys/drivers/V1R2M2/ppc64/spi/include -I/bgsys/drivers/V1R2M2/ppc64/spi/include/kernel/cnk -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib64 -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/sys/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/sys/lib -L/bgsys/drivers/V1R2M2/ppc64/comm/lib64 -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -L/bgsys/drivers/V1R2M2/ppc64/spi/lib -I/bgsys/drivers/V1R2M2/ppc64/comm/include -L/bgsys/drivers/V1R2M2/ppc64/comm/lib -lmpich-xl -lopa-xl -lmpl-xl -lpami-gcc -lSPI -lSPI_cnk -lrt -lpthread -lstdc++ -lpthread

I used: locate ESSL, to get
/opt/ibmmath/essl/5.1/ITLM/ESSLL0501.SYS2
/opt/ibmmath/essl/5.1/man/IESSL.3.gz

I then changed my build.ac file to contain

with-linalg-flavour='essl+scalapack'

with_linalg_libs="-L/usr/local/tools/scalapack/lib -lscalapack"
with_linalg_libs="-L/usr/local/tools/lapack/lib -llapack"
with_linalg_libs="-L/usr/local/tools/blacs/lib/ -llblacs"
with_linalg_libs="-L/opt/ibmmath/essl/5.1/ITLM/"

and it still failed to compile.

cat /etc/redhat-release
Red Hat Enterprise Linux Server release 6.5 (Santiago)

At the ned of configure I keep getting
* TRIO flavor = none
* TIMER flavor = abinit (libs: ignored)
* LINALG flavor = netlib-fallback (libs: ignored)
* ALGO flavor = none (libs: ignored)
* FFT flavor = none (libs: ignored)
* MATH flavor = none (libs: ignored)
* DFT flavor = none

no matter what I do. I would like to use a linear algebra routine from my HPC (e.g. scalapack)

It is blue gene.

could you try to inspire you with the solution explained in the post :

viewtopic.php?f=2&t=1690&p=5264&hilit=Blue+Gene#p5264

with_linalg_libs="-L/usr/local/tools/scalapack/lib -lscalapack"
with_linalg_libs="-L/usr/local/tools/lapack/lib -llapack"
with_linalg_libs="-L/usr/local/tools/blacs/lib/ -llblacs"
with_linalg_libs="-L/opt/ibmmath/essl/5.1/ITLM/"

this is not the right syntax ...
without warranty, you can try something like this ( not sure for -lessl ):



or

Just in case ...

You said you have in your build.ac

which is useless since with-linalg-flavour is not recognize by the configure script.
You must write

and then you can play with the libs if the configure script says the linalg librairy does not work.

Cheers

Thank you. After changing the lin_algebra flavor and libraries, I now get the error

make[3]: Entering directory `/g/g92/lim30/abinit-7.8.2/src/mods'
There is no buildable file here
make[3]: Leaving directory `/g/g92/lim30/abinit-7.8.2/src/mods'
Making all in 01_interfaces_ext
make[3]: Entering directory `/g/g92/lim30/abinit-7.8.2/src/01_interfaces_ext'
gfortran -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/g/g92/lim30/abinit-7.8.2/fallbacks/exports/include -ffree-form -J/g/g92/lim30/abinit-7.8.2/src/mods -O2 -mtune=native -march=native -g -ffree-line-length-none -c -o m_iso_c_bindings.o m_iso_c_bindings.F90
f951: error: unrecognized command line option "-march=native"
make[3]: *** [m_iso_c_bindings.o] Error 1
make[3]: Leaving directory `/g/g92/lim30/abinit-7.8.2/src/01_interfaces_ext'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/g/g92/lim30/abinit-7.8.2/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/g/g92/lim30/abinit-7.8.2'
make: *** [all] Error 2

and I have no idea what this means.

I don't understand, I though you used xlf ?
You may be using gfortran 4.4 which might not like the -march=native
This option specify to the compiler to optimize the code to use your cpu depend instruction set.
I would not use but I think it is automatically added when optimization are enabled.

Try to compile with FCFLAGS="-g -O2", or use a more recent GCC version if you can.

pouillon wrote:Try to compile with FCFLAGS="-g -O2", or use a more recent GCC version if you can.

Hi, pouillon

i have a big problem...


i use abinit 7.4 source packgace in windows 7 64 bit operating system and when i use GW calculation for band sturcture converging of A3(BO3)2 crystal. Dielectric constant is not calculated.

Results:

For q-point: 0.000010 0.000020 0.000030
dielectric constant = ********
dielectric constant without local fields = ********

Help pls.