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

[Gregory Magoon]

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
>