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Re: [ESPResSo] parallel computing


From: Mikheil Azatov
Subject: Re: [ESPResSo] parallel computing
Date: Mon, 9 Aug 2010 16:29:51 -0400

Hi Aang, sorry to bother you again. I think I figured out what is the problem after a long day. So when I install lam it gives me an error that "LAM requires a C++ compiler with support for the bool data type." I don't know if you ever had this problem but after looking through lam forums the only suggestion i found was to downgrade gcc version. before doing that i thought it might be better to try other mpi's. As i understand other two options are Open mpi and MPICH. MPICH is not recommended in Espresso manual (as working slower) and Open MPI is not described there at all( so i don't know what option would I even use in ./configure --with-mpi=???) . So I was wandering what would you suggest to do in my situation. Which one of these to try to install or maybe keep trying with lam?

Thank you so much!!! Your help will be really appreciated!
Mikheil Azatov
University of Maryland 




On Mon, Aug 9, 2010 at 11:55 AM, Mikheil Azatov <address@hidden> wrote:
Hi,

Thanks for your help again! I tried installing espresso the way you suggested but I still get an error when i run the configure (as you said below). the error says that it didn't find lam.h. but as i look through the folders where lam was installed the header file is called mpi.h. I attached two config.log to this e-mail. One from the espresso directory and another from espressso/obj-Core-pc-linux directory.

Here is what I get in terminal:
address@hidden:~/mpiespresso$ ./configure-ac --with-mpi=lam CPPFLAGS="-I/usr/local/lam/include/ -I/usr/include/tcl8.5" LDFLAGS="-L/usr/local/lam/lib" LD_LIBRARY_PATH="/usr/local/lam/lib"
checking build system type... Core-pc-linux
checking host system type... Core-pc-linux
checking target system type... Core-pc-linux
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... no
checking for mawk... mawk
checking whether make sets $(MAKE)... yes
checking whether to enable maintainer-specific portions of Makefiles... no
****************************************************************
*                   Check the compiler and MPI                 *
****************************************************************
checking for style of include used by make... GNU
checking for gcc... gcc
checking for C compiler default output file name... a.out
checking whether the C compiler works... yes
checking whether we are cross compiling... no
checking for suffix of executables... 
checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking for gcc option to accept ISO C89... none needed
checking dependency style of gcc... gcc3
checking how to run the C preprocessor... gcc -E
checking for gcc... (cached) gcc
checking whether we are using the GNU C compiler... (cached) yes
checking for gcc option to accept ISO C89... (cached) none needed
checking dependency style of gcc... (cached) gcc3
checking whether gcc and cc understand -c and -o together... yes
checking for mpcc... no
checking for mpxlc... no
checking for mpicc... no
checking for mpicci... no
checking for mpiccg... no
checking for hcc... no
checking for cc... cc
checking whether the cc command works out of the box for MPI... no
configure-ac: trying to find a LAM environment
checking whether the cc command works without additional flags... no
configure-ac: did not find lam.h, if you want to use LAM, please specify its location via CPPFLAGS
checking for mpirun... /usr/bin/mpirun
configure-ac: error: LAM/MPI not working
address@hidden:~/mpiespresso$ whereis lam.h
lam: /etc/lam /usr/lib/lam /usr/lib64/lam /usr/local/lam
address@hidden:~/mpiespresso$ ./configure-ac --with-mpi=lam CPPFLAGS="-I/usr/local/lam/include/ -I/usr/include/tcl8.5" LDFLAGS="-L/usr/local/lam/lib" LD_LIBRARY_PATH="/usr/local/lam/lib"
checking build system type... Core-pc-linux
checking host system type... Core-pc-linux
checking target system type... Core-pc-linux
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
checking for gawk... no
checking for mawk... mawk
checking whether make sets $(MAKE)... yes
checking whether to enable maintainer-specific portions of Makefiles... no
****************************************************************
*                   Check the compiler and MPI                 *
****************************************************************
checking for style of include used by make... GNU
checking for gcc... gcc
checking for C compiler default output file name... a.out
checking whether the C 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 C compiler... yes
checking for gcc option to accept ISO C89... none needed
checking dependency style of gcc... gcc3
checking how to run the C preprocessor... gcc -E
checking for gcc... (cached) gcc
checking whether we are using the GNU C compiler... (cached) yes
checking for gcc option to accept ISO C89... (cached) none needed
checking dependency style of gcc... (cached) gcc3
checking whether gcc and cc understand -c and -o together... yes
checking for mpcc... no
checking for mpxlc... no
checking for mpicc... no
checking for mpicci... no
checking for mpiccg... no
checking for hcc... no
checking for cc... cc
checking whether the cc command works out of the box for MPI... no
configure-ac: trying to find a LAM environment
checking whether the cc command works without additional flags... no
configure-ac: did not find lam.h, if you want to use LAM, please specify its location via CPPFLAGS
checking for mpirun... /usr/bin/mpirun
configure-ac: error: LAM/MPI not working


Thanks again, 
Mikheil
University of Maryland


2010/8/8 Ahmad A. J. Agung <address@hidden>

Hi Mikheil,

I see your LAM installation is in /usr/local/lam folder. Try to install ESPResSo with this:

../configure-ac --with-mpi=lam CPPFLAGS="-I/usr/local/lam/include/ -I(your TCL include-folder)" LDFLAGS= "-L/usr/local/lam/lib -L(your TCL lib-folder)" LD_LIBRARY_PATH="/usr/local/lam/lib:(your TCL lib-folder)"

Set the (your TCL include-folder) and (your TCL lib-folder) according to where your TCL is installed, with the form analogous to how the lam folder was declared in each flag. You can make a trial with OpenMPI also, but it is safer to install one MPI program at a time.

FMIIW, Good Luck,
Aang.

----------------------------------------------------------------------

Message: 1
Date: Sat, 7 Aug 2010 16:44:10 -0400
From: Mikheil Azatov <address@hidden>
Subject: Re: [ESPResSo] ESPResSo Digest, Vol 39, Issue 2
To: address@hidden
Message-ID:
    <AANLkTinbSOG5Lt=address@hidden>
Content-Type: text/plain; charset="windows-1252"

Thanks Aang and Olaf,

I uninstalled openmpi and reinstalled lam 7.1.4. I still have the problem
and it looks like you were right Aang. The error looks like this:

....
../ghosts.h:76:17: error: mpi.h: No such file or directory
In file included from ../cells.h:54,
                from ../thermostat.h:24,
                from ../energy.h:17,
                from ../initialize.c:24:
../ghosts.h:138: error: expected specifier-qualifier-list before ?MPI_Comm?
In file included from ../pressure.h:90,
                from ../thermostat.h:25,
                from ../energy.h:17,
                from ../initialize.c:24:
...

I attached config.log's of both Espresso(from the obj-Core-pc-linux
directory) and Lam installation. I was not sure which of the config.log's
from the lam directory to send because there were a lot of them in different
folders. So I sent you the one that was in the top directory( i.e. directly
in lam ). Let me know if I sent the right things :)


Hope you can figure out the error,
It's my first week reading about parallel computing so I'm very new to this
:)
Thanks,
Mikheil
University of Maryland



On Sat, Aug 7, 2010 at 12:45 AM, Ahmad A. J. Agung <address@hidden>wrote:

> Hi,
>
> I might be wrong, but in my experience, it could happen if your MPI library
> (ie. LAM or OpenMPI library) is not in your environment path. If you still
> face the same problem, you may send me the config.log of your MPI and
> Espresso installation. I will try to help.
>
> Regards,
> Aang
>
> ------------------------------
> *From:* "address@hidden" <
> address@hidden>
> *To:* address@hidden
> *Sent:* Thu, August 5, 2010 6:02:02 PM
> *Subject:* ESPResSo Digest, Vol 39, Issue 2
>
> Send ESPResSo mailing list submissions to
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> Today's Topics:
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>  1. parallel computing (Mikheil Azatov)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 4 Aug 2010 11:16:29 -0400
> From: Mikheil Azatov <address@hidden>
> Subject: [ESPResSo] parallel computing
> To: address@hidden
> Message-ID:
>    <address@hidden>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
>
> I'm very new to parallel computing and know very little about it so far. I
> installed lam 7.1.4 on my computer and tried building espresso
> (--with-mpi=MPI option) but i got a lot of errors like this:
>
> maggs.c:(.text+0x190be): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x190e4): undefined reference to `MPI_Irecv'
> maggs.c:(.text+0x19109): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x1953c): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x19542): undefined reference to `ompi_mpi_op_sum'
> maggs.c:(.text+0x19547): undefined reference to `ompi_mpi_double'
> maggs.c:(.text+0x19561): undefined reference to `MPI_Allreduce'
> maggs.c:(.text+0x198e8): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x198ee): undefined reference to `ompi_mpi_op_max'
> maggs.c:(.text+0x198f3): undefined reference to `ompi_mpi_double'
> maggs.c:(.text+0x1990d): undefined reference to `MPI_Allreduce'
> maggs.c:(.text+0x19ca7): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x19cad): undefined reference to `ompi_mpi_op_sum'
> maggs.c:(.text+0x19cb2): undefined reference to `ompi_mpi_double'
> maggs.c:(.text+0x19cbc): undefined reference to `MPI_Allreduce'
> maggs.o: In function `Maggs_init':
> maggs.c:(.text+0x1a3c7): undefined reference to `ompi_mpi_comm_world'
> maggs.c:(.text+0x1a3cd): undefined reference to `ompi_mpi_op_sum'
> maggs.c:(.text+0x1a3d2): undefined reference to `ompi_mpi_double'
> maggs.c:(.text+0x1a3dc): undefined reference to `MPI_Reduce'
> maggs.o: In function `prepare_surface_planes':
> maggs.c:(.text+0x4915): undefined reference to `MPI_Type_commit'
>
> I also tried installing openmpi but got the same...
> I was wondering if anyone could help me to make parallel computing work, or
> maybe show me the manual of how to do this. Any help would be really
> appreciated because I don't even know where to start.
> I was thinking first to make both CPU's on my computer work together and
> then try running on several computers.
>
> Thanks a lot,
> Mikheil Azatov
> University of Maryland
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