Re: [Freeon-users] freeon documentation

[Nicolas Bock]

Hi Gao,

we don't have a Mac to try this out, so I am going to have to guess a little bit. I noticed that you are using gcc from XCode tools which is pretty old (4.0.1) and a much more recent Fortran frontend (4.4.0). Try to use the newer gcc for C also, i.e. you should pass

CC=/usr/local/bin/gcc

to configure as well.

You clone from git and rebuild the configure scripts using your local versions of autoconf/automake/libtool and the error you are seeing might have to do with differences in autoconf/automake/libtool versions between your laptop and our machines. Could you try to download a tar file from

http://download.savannah.gnu.org/releases/freeon/freeon-2011-11-03.tar.bz2

which already includes a prebuilt configure script? Once unpacked you can run configure right away and don't have to autoreconf.

Thanks,

nick

On Fri, Apr 27, 2012 at 02:04, Gao Bin <address@hidden> wrote:

Hi, Nick

Please kindly check the config.log of hdf5-1.8.3 in the enclosed file. Thank you.

I cloned a version of FreeON from http://git.savannah.gnu.org/cgit/freeon.git (using git clone git://git.sv.gnu.org/freeon.git). I think it might be the latest one with "commit aeed6ff6c93d16d05cb78c10331eec9675dda524".

Cheers

Gao

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From: Nicolas Bock [address@hidden]
Sent: Friday, April 27, 2012 5:26 AM
To: Gao Bin
Cc: address@hidden

Subject: Re: [Freeon-users] freeon documentation

Hi Gao,

the configure process died while configuring hdf5. Could you send me Modules/hdf5-1.8.3/config.log? What version of FreeON are you trying to build? Did you download it as a tar file?

nick

On Thu, Apr 26, 2012 at 16:04, Gao Bin <address@hidden> wrote:

Hi, guys

I am trying to compile FreeON on MacBook today, using gfortran (GNU Fortran (GCC) 4.4.0 20090123 (experimental) [trunk revision 143587]). What I did is:

./reconfigure.sh
./configure

but I got the following error message:

checking if srcdir= and time commands work together... yes
./configure: line 22618: syntax error near unexpected token `2.2'
./configure: line 22618: `LT_PREREQ(2.2)'
configure: error: ./configure failed for Modules/hdf5-1.8.3

The line 22618 in configure is:

eval "echo \"\$as_me:$LINENO: $ac_try_echo\"") >&5

However, I can not figure out the problem based on this information. Could you please help me?

P.S. I also send the config.log in the enclosed file, hope it helps. Thank you in advance.

Cheers

Gao

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From: Nicolas Bock [address@hidden]
Sent: Friday, April 20, 2012 6:48 PM
To: address@hidden; Gao Bin

Subject: Re: [Freeon-users] freeon documentation

Hi Gao,

we don't have a good manual or more in depth documentation at the moment, but are working on it. In the meantime you may want to have a look at the examples and Validate directories.

MPI is currently only working for NEB calculations, and that only across the band, i.e. each clone will be run on a separate rank.

If you have some specific input file questions, just email us back here and we will walk you through the input file syntax and the options you need to set.

nick

On Fri, Apr 20, 2012 at 05:57, Gao Bin <address@hidden> wrote:

Hi,

I heard MondoSCF long time ago, and would like to use it. Once I knew FreeON the early of this week, I have cloned a copy. Although it seems to be easy to use from the examples, yet may I ask if there is any FreeON documentations or tutorials?

Moreover, it looks like that FreeON can work with MPI (by searching "call mpi" in the source code), is it right?

Thank you in advance!

Cheers

Gao