[molpro-user] ARMCI test errors after compiling with GA/MPICH2, gfortran, ATLAS on Ubuntu 11.04

[Gregory Magoon]

Hi Chanchal,
You should be able to compile with the free compilers and libraries using
something like the command that Andy suggested:
./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 -instroot
/path/to/install

I found the Installation manual to also be quite helpful. Hope this helps.

Greg

Quoting chanchal haldar <haldar0099 at gmail.com>:

> Hello,
> I am a new molpro user and i want to run molpro job parallely on
> x86_64 bit arch and i want
> to use freeware libraries and compilars.
> My scenario:
> 1 master node on which i need to install molpro2010
> 3compute nodes
>
> Please help me and and if possible provide me step by step instruction
> to install molpro and a simple command line syntax to run an input
> file on parallel nodes and if any environment variable needs to be set
> in molpro script or .bashrc file then please mention.
>
>
>
> Thanks in advance
>
> On 5/20/11, Gregory Magoon <gmagoon at mit.edu> wrote:
>> An update: although the original command you suggested didn't work, as
>> explained
>> in my earlier e-mail, I tried the same command with the -noblas and
>> -nolapack
>> options that you proposed and the tests seem to be working properly:
>>
>> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2 -instroot
>> /usr/local/molpro2010.1 -noblas -nolapack
>>
>> So, it seems our ATLAS, BLAS and/or LAPACK libraries were causing the issue.
>> However, it is still not clear why. I had just installed these libraries as
>> Ubuntu packages:
>> sudo apt-get install libatlas-base-dev
>> sudo apt-get install liblapack-dev
>> Perhaps there is some critical step I omitted or these are not the correct
>> packages?
>>
>> Thanks again,
>> Greg
>>
>> user at kamet:~/Molpro$ ./configure -batch -gcc -gfortran -mpp
>> -auto-ga-tcgmsg-mpich2 -instroot /usr/local/molpro2010.1 -noblas -nolapack
>>
>> machine type recognized as x86_64 (Generic 64-bit)
>> kernel recognized as Linux
>>
>> user request compiler gfortran
>> GNU Fortran Compiler, Version 4.5.2
>> FC=/usr/bin/gfortran
>>
>> user request compiler gcc
>> GNU Compiler Collection, Version 4.5.2
>> CC=/usr/bin/gcc
>>
>> starting auto-build of prerequisites
>>
>> building MPICH2 version 1.3.3rc1, each step could take a few minutes
>>
>> ./configure --prefix=/home/user/Molpro/src/mpich2-install
>> --with-device=ch3:nemesis --with-pm=hydra --enable-f77 F77=/usr/bin/gfortran
>> --enable-fc FC=/usr/bin/gfortran --enable-cc CC=/usr/bin/gcc --enable-cxx
>> CXX=/usr/bin/g++
>> make
>> make install
>> MPICH2 built, if you want to test the MPICH2 build, please run:
>>
>> cd /home/user/Molpro/src/mpich2-1.3.3rc1; make testing
>>
>> building Global Arrays version 5-0-2, each step could take a few minutes
>>
>> ./configure --prefix=/home/user/Molpro/src/ga-install --with-scalapack=no
>> --enable-f77 F77=/usr/bin/gfortran CC=/usr/bin/gcc CXX=/usr/bin/g++
>> --with-tcgmsg --with-mpi='/home/user/Molpro/src/mpich2-install/lib -lmpich
>> -lopa -lmpl -lrt -I/home/user/Molpro/src/mpich2-install/include'
>> make
>> make install
>> Global Arrays built, if you want to test the Global Arrays build, please
>> run:
>>
>> cd /home/user/Molpro/src/ga-5-0-2; make checkprogs; make check
>> MPIEXEC="/home/user/Molpro/src/mpich2-install/bin/mpiexec -np 4"
>>
>> ./configure -batch "-gcc" "-gfortran" "-mpp" "-instroot"
>> "/usr/local/molpro2010.1" "-noblas" "-nolapack" -mppbase
>> /home/user/Molpro/src/ga-5-0-2
>>
>> machine type recognized as x86_64 (Generic 64-bit)
>> kernel recognized as Linux
>>
>> user request compiler gfortran
>> GNU Fortran Compiler, Version 4.5.2
>> FC=/usr/bin/gfortran
>>
>> user request compiler gcc
>> GNU Compiler Collection, Version 4.5.2
>> CC=/usr/bin/gcc
>>
>> ga_GA_MP_LIBS            = -lmpich -lopa -lmpl -lrt
>> ga_GA_MP_LDFLAGS         = -L/home/user/Molpro/src/mpich2-install/lib
>> ga_GA_MP_CPPFLAGS        = -I/home/user/Molpro/src/mpich2-install/include
>> ga_TARGET                = LINUX64
>> ga_MSG_COMMS             = TCGMSGMPI
>> ga_prefix                = /home/user/Molpro/src/ga-install
>> ga_ARMCI_NETWORK_LDFLAGS =
>> ga_ARMCI_NETWORK_LIBS    =
>> ga_BLAS_SIZE             = 4
>>
>> Use MPP library - Global Arrays version 5 or higher
>> MPPLIB=-L/home/user/Molpro/src/ga-install/lib -lga -larmci
>>
>> MPILIB=-L/home/user/Molpro/src/mpich2-install/lib -lmpich -lopa -lmpl -lrt
>>
>> parallel=mpich2
>>
>> parse-Linux-x86_64-i8.o is your object
>>
>> CONFIG file created; proceed to compilation
>>
>> Quoting Andy May <MayAJ1 at cardiff.ac.uk>:
>>
>>> Greg,
>>>
>>> I can't seem to replicate this problem using options as close as
>>> possible to yours.
>>>
>>> One thing I have noticed is that linking only the routines that come
>>> with ATLAS does not work anymore with Molpro. I have fixed this, and
>>> there will be an update sometime in the future, but this leads me to
>>> conclude the -lapack you are using is either a supplemented ATLAS
>>> library, or a system one.
>>>
>>> I don't think the BLAS/LAPACK will be the problem, but perhaps
>>> configure has not correctly determined the integer size in these
>>> libraries, you can always try using Molpro internal ones with -noblas
>>> -nolapack options.
>>>
>>> There may be problems with the MPICH2 version which ships with
>>> Ubuntu, certainly there were problems with hydra around 1.3.1, but if
>>> you say that ifort works then maybe it's okay. To eliminate this I
>>> would suggest to use a newer version (no need to do this by hand, see
>>> below).
>>>
>>> Also, we are now at PL21 (there is a new tarball).
>>>
>>> Can I therefore suggest you first try the following with 2010.1.21:
>>>
>>> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2
>>> -instroot /usr/local/molpro2010.1
>>>
>>> and see if this then gives you a working build.
>>>
>>> Best wishes,
>>>
>>> Andy
>>>
>>
>>
>>
>> _______________________________________________
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>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
> --
> Thanks & Regards
> Chanchal Kumar Haldar
> B.E (Electronics and Telecommunication)
> Linux System Administrator.
>