fes binary

[Rafał Roszak]

Hello,

Is it possible to compile fes program (tool for free-energy-surface
reconstruction from metadynamics) without libraries (like libxc, libint
and so on) required by cp2k?
I want to install fes on laptop where I dont have all this libs. Cpmd's
vreco program can be easily compile without any special libs so I
guess that fes also should not depend on any special libraries.

regards,

Rafał

[Ari Paavo Seitsonen]

Hello,

  Did you try creating a new architecture file (for example "Linux-x86-64-gfortran-fes_only.stop") without those libraries, also excluding the corresponding pre-processor flags, and then typing 'make ARCH=Linux-x86-64-gfortran-fes_only VERSION=sopt fes '? Yes, it should work without all those libraries, and very easily.

    Greetings from Paris,

       apsi

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[Rafał Roszak]

Ari,

thx for response and help!

On Sat, 31 Dec 2016 18:22:28 +0100
Ari Paavo Seitsonen <ari.p.s...@gmail.com> wrote:

> Did you try creating a new architecture file (for example
> "Linux-x86-64-gfortran-fes_only.stop") without those libraries, also
> excluding the corresponding pre-processor flags, and then typing 'make
> ARCH=Linux-x86-64-gfortran-fes_only VERSION=sopt fes '? Yes, it should work
> without all those libraries, and very easily.

I did as you suggest and it partially works: I compiled fes but it does not work.
I dont know why but the program looking for something in source directory. Output is below (relevant part of restart file is in attachment)


/home/rmrmg/soft/cp2k/svn/cp2k/cp2k/exe/local/graph.sopt -cp2k -file /mnt/icml/icm/nostromo/home/users/rmrmg/pka/phso2cx/CdCH/cp2k-all/mtdcp2k-1.restart -ndim 1 -ndw 1 -out wynik.cp2k

**********************************************************************
FES| Parsing file: <HILLS>

ABORT in common/cp_files.F:393 The specified OLD file <HILLS> cannot be opened. It does not exist. Data directory path: /home/rmrmg/soft/cp2k/svn/cp2k/cp2k/data

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0 0xb77aaad7 in ???
#1 0xb77aaaf5 in ???
#2 0xb73a9e6f in ???
#3 0xb73ab396 in ???
#4 0x80aa966 in ???
#5 0x80aa99e in ???
#6 0x80678fc in ???
#7 0x804d4cb in ???
#8 0x804916d in ???
#9 0xb7396195 in ???
#10 0x804919b in ???
Aborted (core dumped)

[Ari Paavo Seitsonen]

Dear Rafal,

  Hmm. I could use the version I compiled on your restart file. Did you use the same version of CP2K on both machines? I used the 'graph.sopt' from CP2K v4.1.

    Greetings,

       apsi

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[Rafał Roszak]

On Sun, 1 Jan 2017 15:11:48 +0100
Ari Paavo Seitsonen <ari.p.s...@gmail.com> wrote:

> Dear Rafal,
>
> Hmm. I could use the version I compiled on your restart file. Did you use
> the same version of CP2K on both machines?

Nope, but I found workaround to this problem. Fes program looking for
input in HILLS file in directory which was in error msg (and ignore
-file option), so I move and rename my restart file and now it works -
I recovered my free-energy-surface. Anyway it looks like a bug either
in my complilation or in fes code.

Thx for help

Rafał

[Ari Paavo Seitsonen]

Hmm, indeed something weird: With options "-file ./mtdcp2k-1.restart" the program fails - " FES|  Parsing file:   <.>", but removing the "./" at the beginning it works. Seems as if the "/"'s in the path to the file are not parsed. So performing 

ln -s /mnt/icml/icm/nostromo/home/users/rmrmg/pka/phso2cx/CdCH/cp2k-all/mtdcp2k-1.restart .

/home/rmrmg/soft/cp2k/svn/cp2k/cp2k/exe/local/graph.sopt -cp2k  -file mtdcp2k-1.restart -ndim 1 -ndw 1  -out wynik.cp2k

might work for you too.

    Greetings,

       apsi

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