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Re: [ESPResSo] parallel computing


From: Ahmad A. J. Agung
Subject: Re: [ESPResSo] parallel computing
Date: Sun, 8 Aug 2010 02:58:04 -0700 (PDT)

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
>
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>  1. parallel computing (Mikheil Azatov)
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> ----------------------------------------------------------------------
>
> 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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