[Octopus-users] oct-vibrational frequency column
Jessica Walkenhorst
walkenho at googlemail.com
Mon Feb 22 17:04:41 WET 2010
Hello Matthieu,
the bug Alberto mentioned can be fixed by simply adding the line that got
lost
dw = max_energy/(max_freq-M_ONE) !Initializes the wavevector step dw
after the call parse block
( !These variables are documented in src/td/spectrum.F90
call parse_integer(datasets_check('TDMaximumIter'), 1500, max_iter)
call parse_float(datasets_check('SpecStartTime'), M_ZERO, start_time,
units_inp%time)
call parse_float(datasets_check('SpecEndTime'), -M_ONE, end_time,
units_inp%time)
call parse_float(datasets_check('SpecMaxEnergy'), &
units_from_atomic(units_inp%energy, units_to_atomic(unit_invcm,
CNST(10000.0))), max_energy, units_inp%energy)
)
Then the first column of the vibrational spectrum file gives you the
wavevector. Please note, that until now, it only works for the atomic units,
there seem to be another bug for the ev_Angstrom, that I could not localize
yet (I have an idea, but not confirmed it yet). So to be sure better use the
atomic units.
Cheers, Jessica
2010/2/22 <octopus-users-request at tddft.org>
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> Today's Topics:
>
> 1. oct-vibrational frequency column (matthieu verstraete)
> 2. Re: debugging help: node file (Emily)
> 3. Re: oct-vibrational frequency column (Alberto Castro)
> 4. Re: Writing of restart info (Conn O'Rourke)
> 5. Re: Writing of restart info (matthieu verstraete)
> 6. Re: Writing of restart info (Conn O'Rourke)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 22 Feb 2010 15:36:36 +0100
> From: matthieu verstraete <Matthieu.Verstraete at ulg.ac.be>
> Subject: [Octopus-users] oct-vibrational frequency column
> To: octopus forum <octopus-users at tddft.org>
> Message-ID:
> <8702bdd11002220636w57a6da52p9eeaa60c9b3a63fc at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hello everyone,
>
> my latest runs with oct-vibrational give a decent spectra, but the 1st
> column of the vibrational_spectrum files are garbage:
> -0.2031449084E+68 0.1141856538E-01 0.8824908578E-02
> -0.7246007454E-02
> -0.4062898169E+68 0.4653702182E+00 0.4570578716E+00
> -0.8756450193E-01
> -0.6094347253E+68 0.6360118529E-01 0.6104658463E-01
> -0.1784447465E-01
> -0.8125796337E+68 0.1965307665E+00 0.1282143549E+00
> 0.1489477135E+00
>
> ...
>
> Any idea what I may be missing in my input file, or is this a bug? I
> have tried with explicit start and end times, etc... to no avail. Also
> there is no header for the vib_spec file - I have no idea what the
> different columns are. Some inline info would be nice.
>
> cheers,
>
> Matthieu
>
> the inp file:
> >>>>
> CalculationMode = td
>
> NumberUnoccStates = 20
>
> tmax = 10000
> TDTimeStep = 0.02
> TDMaximumIter = tmax / TDTimeStep
>
> Spacing = 0.3
>
> Radius = 6
>
> FromScratch = yes
>
> %Coordinates
> "C" | 2.22799 | -0.772898 | 0 | yes
> "C" | 0.0226767 | 1.09226 | 0 | yes
> "O" | -2.26389 | -0.457314 | -0 | yes
> "H" | -3.74355 | 0.704868 | -0 | yes
> "H" | 4.03835 | 0.226767 | -0 | yes
> "H" | 2.11271 | -1.97665 | 1.67619 | yes
> "H" | 2.11271 | -1.97665 | -1.67619 | yes
> "H" | 0.13795 | 2.31492 | 1.67997 | yes
> "H" | 0.13795 | 2.31492 | -1.67997 | yes
> %
>
>
> %Velocities
> "C" | 0.001 | -0.003 | -0.002
> "C" | -0.002 | 0.001 | 0.001
> "O" | 0.001 | -0.005 | -0.003
> "H" | -0.003 | 0.001 | -0.001
> "H" | 0.001 | 0.002 | -0.004
> "H" | 0.003 | -0.001 | 0.001
> "H" | 0.001 | -0.001 | -0.002
> "H" | 0.006 | 0.002 | 0.001
> "H" | 0.002 | -0.001 | -0.001
> %
>
> MoveIons = vel_verlet
>
> TDEvolutionMethod = aetrs
>
> ParallelizationStrategy = par_domains + par_states
>
> %ParallelizationGroupRanks
> 2 | 2
> %
>
> FilterPotentials = filter_ts
>
> PropagationSpectrumMaxEnergy = 0.5
> PropagationSpectrumEnergyStep = 10.e-5
>
> VibrationalSpectrumType = vibrational # or infrared
> PropagationSpectrumStartTime = 0
> PropagationSpectrumEndTime = 1.e4
> <<<<
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Prof. Matthieu Verstraete
>
> Universite de Li?ge
> Institut de Physique, Bat. B5, 3/7
> All?e du 6 aout, 17
> B- 4000 Sart Tilman, Li?ge
> Belgium
>
> Associate member European Theoretical Spectroscopy Facility (ETSF
> http://www.etsf.eu)
>
> Phone : +32 4 366 90 17
> Fax : +32 4 366 36 29
>
> Mail : matthieu.verstraete at ulg.ac.be
> matthieu.jean.verstraete at gmail.com
>
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 22 Feb 2010 10:41:04 -0500
> From: "Emily" <listemily at eml.cc>
> Subject: Re: [Octopus-users] debugging help: node file
> To: "octopus users group" <octopus-users at tddft.org>
> Message-ID: <1266853264.4380.1361254615 at webmail.messagingengine.com>
> Content-Type: text/plain; charset="ISO-8859-1"
>
> I don't really understand why, but using LAM instead of MPICH seems to
> have fixed my problem with n166 hijacking my job. I recompiled with the
> Lam libraries instead of the MPICH ones. I had to use the wrapper
> FC=mpif77 because my system didn't have a wrapper installed for LAM
> called mpif90. But that didn't seem to cause any problem.
>
> Thanks David & Alberto for the clue that Octopus does not make a file
> called PI####, that helped me figure out what I might need to do to fix
> things.
>
> :) Emily
>
>
> ----- Original message -----
> From: "Emily" <listemily at eml.cc>
> To: "octopus users group" <octopus-users at tddft.org>
> Date: Tue, 16 Feb 2010 15:41:28 -0500
> Subject: debugging help: node file
>
> Hi Octopus Users,
>
> I'm trying to run octopus_mpi on a cluster and failing completely, I
> guess because of one node down on the cluster.
>
> There is one node down (n166). It has been taken offline. When I run
> octopus_mpi it creates a file called PI### where the ### are some
> numbers. This file contains a listing of nodes and the path to the
> octopus_mpi executable. But in that file, only the first node is one of
> the nodes that the queueing system assigned my job, and the rest are
> n166. The job fails immediately because it cannot ssh to n166. the
> PI### file disappears and no other files are created by octopus.
>
> When the node n166 is working, octopus_mpi works, but it runs on only
> one of the nodes assigned by the queueing system and runs all the other
> jobs on n166.
>
> So what I'd like to know is, what part of the octopus code creates this
> file PI###? I'd like to look at the source code and try to figure out
> what it might be doing, and how it is interacting with our cluster.
> Unfortunately PI is not a rare string that I can easily search for.
>
> Thanks, Emily
>
> Here's an example of the node list file:
> $ cat PI21837
> n456 0 /home/et/octopus/Oct3/bin/octopus_mpi
> n166 1 /home/et/octopus/Oct3/bin/octopus_mpi
> n166 1 /home/et/octopus/Oct3/bin/octopus_mpi
> n166 1 /home/et/octopus/Oct3/bin/octopus_mpi
> n166 1 /home/et/octopus/Oct3/bin/octopus_mpi
> n166 1 /home/et/octopus/Oct3/bin/octopus_mpi
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 22 Feb 2010 16:14:04 +0100
> From: Alberto Castro <acastro at bifi.es>
> Subject: Re: [Octopus-users] oct-vibrational frequency column
> To: matthieu verstraete <Matthieu.Verstraete at ulg.ac.be>
> Cc: octopus forum <octopus-users at tddft.org>
> Message-ID:
> <b4c50def1002220714y2eef46b5o72dcdbea97fd46f9 at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi Matthieu,
>
> Yes, we have found a bug in that program, most likely the one that you
> are seeing [I told you yesterday, by the way, are you ignoring my
> mails? ;) ]. The bug was introduced in this changeset:
>
>
> http://www.tddft.org/trac/octopus/changeset/5959/trunk/src/utils/phonon_spectrum.F90
>
> You can see that the initialization of "dw" disappears, and later on
> it is used uninitialized. I will commit the fix soon, but before we
> were trying to see whether or not there were more things to fix in
> that file.
>
> Cheers, Alberto.
>
> 2010/2/22 matthieu verstraete <Matthieu.Verstraete at ulg.ac.be>:
> > Hello everyone,
> >
> > my latest runs with oct-vibrational give a decent spectra, but the 1st
> > column of the vibrational_spectrum files are garbage:
> > ? -0.2031449084E+68 ? ?0.1141856538E-01 ? ?0.8824908578E-02 ?
> -0.7246007454E-02
> > ? -0.4062898169E+68 ? ?0.4653702182E+00 ? ?0.4570578716E+00 ?
> -0.8756450193E-01
> > ? -0.6094347253E+68 ? ?0.6360118529E-01 ? ?0.6104658463E-01 ?
> -0.1784447465E-01
> > ? -0.8125796337E+68 ? ?0.1965307665E+00 ? ?0.1282143549E+00 ?
> ?0.1489477135E+00
> >
> > ...
> >
> > Any idea what I may be missing in my input file, or is this a bug? I
> > have tried with explicit start and end times, etc... to no avail. Also
> > there is no header for the vib_spec file - I have no idea what the
> > different columns are. Some inline info would be nice.
> >
> > cheers,
> >
> > Matthieu
> >
> > the inp file:
> >>>>>
> > CalculationMode = td
> >
> > NumberUnoccStates = 20
> >
> > tmax = 10000
> > TDTimeStep = 0.02
> > TDMaximumIter = tmax / TDTimeStep
> >
> > Spacing = 0.3
> >
> > Radius = 6
> >
> > FromScratch = yes
> >
> > %Coordinates
> > "C" | 2.22799 | -0.772898 | 0 | yes
> > "C" | 0.0226767 | 1.09226 | 0 | yes
> > "O" | -2.26389 | -0.457314 | -0 | yes
> > "H" | -3.74355 | 0.704868 | -0 | yes
> > "H" | 4.03835 | 0.226767 | -0 | yes
> > "H" | 2.11271 | -1.97665 | 1.67619 | yes
> > "H" | 2.11271 | -1.97665 | -1.67619 | yes
> > "H" | 0.13795 | 2.31492 | 1.67997 | yes
> > "H" | 0.13795 | 2.31492 | -1.67997 | yes
> > %
> >
> >
> > %Velocities
> > ?"C" | ? ? ?0.001 ?| ?-0.003 ?| ?-0.002
> > ?"C" | ? ? -0.002 ?| ? 0.001 ?| ? 0.001
> > ?"O" | ? ? ?0.001 ?| ?-0.005 ?| ?-0.003
> > ?"H" | ? ? -0.003 ?| ? 0.001 ?| ?-0.001
> > ?"H" | ? ? ?0.001 ?| ? 0.002 ?| ?-0.004
> > ?"H" | ? ? ?0.003 ?| ?-0.001 ?| ? 0.001
> > ?"H" | ? ? ?0.001 ?| ?-0.001 ?| ?-0.002
> > ?"H" | ? ? ?0.006 ?| ? 0.002 ?| ? 0.001
> > ?"H" | ? ? ?0.002 ?| ?-0.001 ?| ?-0.001
> > %
> >
> > MoveIons = vel_verlet
> >
> > TDEvolutionMethod = aetrs
> >
> > ParallelizationStrategy = par_domains + par_states
> >
> > %ParallelizationGroupRanks
> > ?2 | 2
> > %
> >
> > FilterPotentials = filter_ts
> >
> > PropagationSpectrumMaxEnergy = 0.5
> > PropagationSpectrumEnergyStep ?= 10.e-5
> >
> > VibrationalSpectrumType = vibrational # or infrared
> > PropagationSpectrumStartTime = 0
> > PropagationSpectrumEndTime = 1.e4
> > <<<<
> >
> >
> > --
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > Prof. Matthieu Verstraete
> >
> > Universite de Li?ge
> > Institut de Physique, Bat. B5, 3/7
> > All?e du 6 aout, 17
> > B- 4000 Sart Tilman, Li?ge
> > Belgium
> >
> > Associate member European Theoretical Spectroscopy Facility (ETSF
> > http://www.etsf.eu)
> >
> > Phone : +32 4 366 90 17
> > Fax ? : +32 4 366 36 29
> >
> > Mail : matthieu.verstraete at ulg.ac.be
> > ? ? ? ? ?matthieu.jean.verstraete at gmail.com
> >
> > _______________________________________________
> > Octopus-users mailing list
> > Octopus-users at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-users
> >
>
>
>
> --
> ===============================
> Dr. Alberto Castro
>
> Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI),
> Corona de Arag?n 42,
> 50009 Zaragoza, Espa?a.
>
> Temporarily at:
>
> Departamento de F?sica Te?rica, Facultad de Ciencias,
> Universidad de Zaragoza,
> Pedro Cerbuna 12,
> 50009 Zaragoza, Espa?a.
>
> Tel: +34 976761000 3332
> Fax: +34 976761264
> skype: alberto_c_barrigon
> email: acastro at bifi.es
> ===============================
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 22 Feb 2010 15:40:12 +0000
> From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> Subject: Re: [Octopus-users] Writing of restart info
> To: Emily <listemily at eml.cc>, octopus-users at tddft.org
> Message-ID:
> <8bcfcf421002220740n58d1dad3kd0ee48acda58fdc6 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi All,
>
> So I have tried Emily's suggestion of using OutputEvery to get restart
> information written at regular intervals when running an unocc calculation,
> but it doesn't seem to work.
>
> In the variables list it says that OutputEvery works for gs and td runs, so
> does this mean that the variable doesn't apply to unocc calculations? It
> seems to only want to write the restart info at the very end of the
> calculation.
>
> Any suggestions would be appreciated!
>
> Cheers,
> Conn
>
> On Mon, Feb 22, 2010 at 11:42 AM, Emily <listemily at eml.cc> wrote:
>
> > my pleasure to help!
> >
> >
> > ----- Original message -----
> > From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> > To: "Emily" <listemily at eml.cc>
> > Date: Mon, 22 Feb 2010 09:15:44 +0000
> > Subject: Re: [Octopus-users] Writing of restart info
> >
> > Hi emily,
> >
> > Thanks for the reply - I'm surprised I couldn't find this. Thanks for
> > saving
> > me the bother!
> >
> > All the best,
> > Conn
> >
> > On Mon, Feb 22, 2010 at 1:15 AM, Emily <listemily at eml.cc> wrote:
> >
> > >
> > > I believe the variable OutputEvery controls that.
> > >
> > >
> >
> http://www.tddft.org/programs/octopus/doc/3.2.0/html/vars.php?section=Output&name=OutputEvery
> > >
> > > You can't specify how many minutes/hours go by before Octopus writes
> the
> > > restart files, but you can at least specify how many iterations. You
> > > just have to guess and check how many iterations you get in how much
> > > time.
> > >
> > > :) Emily
> > >
> > >
> > > ----- Original message -----
> > > From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> > > To: octopus-users at tddft.org
> > > Date: Sun, 21 Feb 2010 13:15:48 +0000
> > > Subject: [Octopus-users] Writing of restart info
> > >
> > > Dear Octopus users,
> > >
> > > I'm running some unocc calculations on a cluster for which there is a
> > > limited time for jobs.
> > > I would like to be able to restart the jobs if they run over the time
> > > limit,
> > > but there sometimes is no restart information written to unocc_restart.
> > >
> > > Is there a variable which controls the writing of the restart
> > > information?
> > > (Apologies if there is one in the variable list, as I have looked
> > > through
> > > and really can't find one)
> > > Or could someone suggest where to look in the code to force the
> restart
> > > information to be written at regular intervals.
> > >
> > > Thanks in advance,
> > > Conn
> > >
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 5
> Date: Mon, 22 Feb 2010 17:22:38 +0100
> From: matthieu verstraete <Matthieu.Verstraete at ulg.ac.be>
> Subject: Re: [Octopus-users] Writing of restart info
> To: octopus-users <octopus-users at tddft.org>
> Message-ID:
> <8702bdd11002220822v4fbfe3d0q3087a18cfb01c2af at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> There are no SCF iterations, in the sense that for nonSCF runs (unocc)
> the hamiltonian is fixed (because the density is). It looks like
> OutputEvery is linked to this loop over SC evaluation of the
> hamiltonian. Formally, an unocc run is like a single gs iteration (so
> outputevery 1 anyway).
>
> Your only recourse is to limit the number of steps (I believe
> MaximumIter also governs the unocc run mode, although the doc claims
> it's only for SCF: try with MaximumIter = 1 to see if it stops
> immediately) and set FromScratch=no for the next round.
>
> Or try your luck with an initial high tolerance on the unocc states,
> then lower it for the next tries of convergence.
>
> Matthieu
>
> On Mon, Feb 22, 2010 at 4:40 PM, Conn O'Rourke
> <conn.orourke at googlemail.com> wrote:
> > Hi All,
> >
> > So I have tried Emily's suggestion of using OutputEvery to get restart
> > information written at regular intervals when running an unocc
> calculation,
> > but it doesn't seem to work.
> >
> > In the variables list it says that OutputEvery works for gs and td runs,
> so
> > does this mean that the variable doesn't apply to unocc calculations? It
> > seems to only want to write the restart info at the very end of the
> > calculation.
> >
> > Any suggestions would be appreciated!
> >
> > Cheers,
> > Conn
> >
> > On Mon, Feb 22, 2010 at 11:42 AM, Emily <listemily at eml.cc> wrote:
> >>
> >> my pleasure to help!
> >>
> >>
> >> ----- Original message -----
> >> From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> >> To: "Emily" <listemily at eml.cc>
> >> Date: Mon, 22 Feb 2010 09:15:44 +0000
> >> Subject: Re: [Octopus-users] Writing of restart info
> >>
> >> Hi emily,
> >>
> >> Thanks for the reply - I'm surprised I couldn't find this. Thanks for
> >> saving
> >> me the bother!
> >>
> >> All the best,
> >> Conn
> >>
> >> On Mon, Feb 22, 2010 at 1:15 AM, Emily <listemily at eml.cc> wrote:
> >>
> >> >
> >> > I believe the variable OutputEvery controls that.
> >> >
> >> >
> >> >
> http://www.tddft.org/programs/octopus/doc/3.2.0/html/vars.php?section=Output&name=OutputEvery
> >> >
> >> > You can't specify how many minutes/hours go by before Octopus writes
> the
> >> > restart files, but you can at least specify how many iterations. You
> >> > just have to guess and check how many iterations you get in how much
> >> > time.
> >> >
> >> > :) Emily
> >> >
> >> >
> >> > ----- Original message -----
> >> > From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> >> > To: octopus-users at tddft.org
> >> > Date: Sun, 21 Feb 2010 13:15:48 +0000
> >> > Subject: [Octopus-users] Writing of restart info
> >> >
> >> > Dear Octopus users,
> >> >
> >> > I'm running some unocc calculations on a cluster for which there is a
> >> > limited time for jobs.
> >> > I would like to be able to restart the jobs if they run over the time
> >> > limit,
> >> > but there sometimes is no restart information written to
> unocc_restart.
> >> >
> >> > Is there a variable which controls the writing of the restart
> >> > information?
> >> > (Apologies if there is one in the variable list, as I have looked
> >> > through
> >> > and really can't find one)
> >> > ?Or could someone suggest where to look in the code to force the
> restart
> >> > information to be written at regular intervals.
> >> >
> >> > Thanks in advance,
> >> > Conn
> >> >
> >
> >
> > _______________________________________________
> > Octopus-users mailing list
> > Octopus-users at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-users
> >
> >
>
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Prof. Matthieu Verstraete
>
> Universite de Li?ge
> Institut de Physique, Bat. B5, 3/7
> All?e du 6 aout, 17
> B- 4000 Sart Tilman, Li?ge
> Belgium
>
> Associate member European Theoretical Spectroscopy Facility (ETSF
> http://www.etsf.eu)
>
> Phone : +32 4 366 90 17
> Fax : +32 4 366 36 29
>
> Mail : matthieu.verstraete at ulg.ac.be
> matthieu.jean.verstraete at gmail.com
>
>
>
> ------------------------------
>
> Message: 6
> Date: Mon, 22 Feb 2010 16:33:41 +0000
> From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> Subject: Re: [Octopus-users] Writing of restart info
> To: matthieu verstraete <Matthieu.Verstraete at ulg.ac.be>,
> octopus-users at tddft.org
> Message-ID:
> <8bcfcf421002220833y3899a90eu315c38e7d5abd6d8 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Matthieu,
>
> Thanks for the advice - I'll try the gradually lowering the tolerance like
> you suggest.
>
> Cheers,
> Conn
>
> On Mon, Feb 22, 2010 at 4:22 PM, matthieu verstraete <
> Matthieu.Verstraete at ulg.ac.be> wrote:
>
> > There are no SCF iterations, in the sense that for nonSCF runs (unocc)
> > the hamiltonian is fixed (because the density is). It looks like
> > OutputEvery is linked to this loop over SC evaluation of the
> > hamiltonian. Formally, an unocc run is like a single gs iteration (so
> > outputevery 1 anyway).
> >
> > Your only recourse is to limit the number of steps (I believe
> > MaximumIter also governs the unocc run mode, although the doc claims
> > it's only for SCF: try with MaximumIter = 1 to see if it stops
> > immediately) and set FromScratch=no for the next round.
> >
> > Or try your luck with an initial high tolerance on the unocc states,
> > then lower it for the next tries of convergence.
> >
> > Matthieu
> >
> > On Mon, Feb 22, 2010 at 4:40 PM, Conn O'Rourke
> > <conn.orourke at googlemail.com> wrote:
> > > Hi All,
> > >
> > > So I have tried Emily's suggestion of using OutputEvery to get restart
> > > information written at regular intervals when running an unocc
> > calculation,
> > > but it doesn't seem to work.
> > >
> > > In the variables list it says that OutputEvery works for gs and td
> runs,
> > so
> > > does this mean that the variable doesn't apply to unocc calculations?
> It
> > > seems to only want to write the restart info at the very end of the
> > > calculation.
> > >
> > > Any suggestions would be appreciated!
> > >
> > > Cheers,
> > > Conn
> > >
> > > On Mon, Feb 22, 2010 at 11:42 AM, Emily <listemily at eml.cc> wrote:
> > >>
> > >> my pleasure to help!
> > >>
> > >>
> > >> ----- Original message -----
> > >> From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> > >> To: "Emily" <listemily at eml.cc>
> > >> Date: Mon, 22 Feb 2010 09:15:44 +0000
> > >> Subject: Re: [Octopus-users] Writing of restart info
> > >>
> > >> Hi emily,
> > >>
> > >> Thanks for the reply - I'm surprised I couldn't find this. Thanks for
> > >> saving
> > >> me the bother!
> > >>
> > >> All the best,
> > >> Conn
> > >>
> > >> On Mon, Feb 22, 2010 at 1:15 AM, Emily <listemily at eml.cc> wrote:
> > >>
> > >> >
> > >> > I believe the variable OutputEvery controls that.
> > >> >
> > >> >
> > >> >
> >
> http://www.tddft.org/programs/octopus/doc/3.2.0/html/vars.php?section=Output&name=OutputEvery
> > >> >
> > >> > You can't specify how many minutes/hours go by before Octopus writes
> > the
> > >> > restart files, but you can at least specify how many iterations. You
> > >> > just have to guess and check how many iterations you get in how much
> > >> > time.
> > >> >
> > >> > :) Emily
> > >> >
> > >> >
> > >> > ----- Original message -----
> > >> > From: "Conn O'Rourke" <conn.orourke at googlemail.com>
> > >> > To: octopus-users at tddft.org
> > >> > Date: Sun, 21 Feb 2010 13:15:48 +0000
> > >> > Subject: [Octopus-users] Writing of restart info
> > >> >
> > >> > Dear Octopus users,
> > >> >
> > >> > I'm running some unocc calculations on a cluster for which there is
> a
> > >> > limited time for jobs.
> > >> > I would like to be able to restart the jobs if they run over the
> time
> > >> > limit,
> > >> > but there sometimes is no restart information written to
> > unocc_restart.
> > >> >
> > >> > Is there a variable which controls the writing of the restart
> > >> > information?
> > >> > (Apologies if there is one in the variable list, as I have looked
> > >> > through
> > >> > and really can't find one)
> > >> > Or could someone suggest where to look in the code to force the
> > restart
> > >> > information to be written at regular intervals.
> > >> >
> > >> > Thanks in advance,
> > >> > Conn
> > >> >
> > >
> > >
> > > _______________________________________________
> > > Octopus-users mailing list
> > > Octopus-users at tddft.org
> > > http://www.tddft.org/mailman/listinfo/octopus-users
> > >
> > >
> >
> >
> >
> > --
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > Prof. Matthieu Verstraete
> >
> > Universite de Li?ge
> > Institut de Physique, Bat. B5, 3/7
> > All?e du 6 aout, 17
> > B- 4000 Sart Tilman, Li?ge
> > Belgium
> >
> > Associate member European Theoretical Spectroscopy Facility (ETSF
> > http://www.etsf.eu)
> >
> > Phone : +32 4 366 90 17
> > Fax : +32 4 366 36 29
> >
> > Mail : matthieu.verstraete at ulg.ac.be
> > matthieu.jean.verstraete at gmail.com
> >
> > _______________________________________________
> > Octopus-users mailing list
> > Octopus-users at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-users
> >
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