[molpro-user] Molpro-user Digest, Vol 82, Issue 18
Mano Priya
manoophys at gmail.com
Sun May 24 06:51:56 BST 2015
Dear Molpro developer,
How to rectify the error in single point
calculation of ccsd(T).
The error have been pasted below
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
1.1)
?Error: RHF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive
On Tue, May 19, 2015 at 12:42 AM, <molpro-user-request at molpro.net> wrote:
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> Today's Topics:
>
> 1. Problem insufficient memory available (???)
> 2. Re: Problem insufficient memory available (Kirk Peterson)
> 3. Re: Technical Question (Gerald Knizia)
> 4. Re: Technical Question (Martin Spenke)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 19 May 2015 00:49:15 +0800
> From: ??? <h7911200 at gmail.com>
> To: molpro-user at molpro.net
> Subject: [molpro-user] Problem insufficient memory available
> Message-ID:
> <CACwCUQDeD=e69U-dG6F_q=
> hwXLWKy+yxOZJCMemkx-VP_aiOiQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Molpro-users,
>
> Whether this problem can be solved?
> I tried many way to slove it.but the problem still exists.
>
> that it my input:
> GEOMETRY = {ang; O1; O2,O1,R}
> GPRINT
> BASIS = AVQZ
> R = 1.4
> closed,2,0,0,0,2,0,0
> occ,5,2,2,0,4,1,1,0
> do i = 1,8
> wf,16,i,2
> multi;ORBITAL,IGNORE_ERROR;state,6
> mrci;ORBITAL,IGNORE_ERROR;state,6;MEMORY,4,M
>
> enddo
>
> problem:
> insufficient memory available - require 3713294 have
> 2331704
> the request was for real words
>
> Thank you for your help.
>
>
> Best regards
>
> Andy
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> ------------------------------
>
> Message: 2
> Date: Mon, 18 May 2015 11:42:00 -0700
> From: Kirk Peterson <kipeters at wsu.edu>
> To: ??? <h7911200 at gmail.com>
> Cc: molpro-user molpro-user <molpro-user at molpro.net>
> Subject: Re: [molpro-user] Problem insufficient memory available
> Message-ID: <3B959A18-B0C4-41FF-9606-19A38C680AFE at wsu.edu>
> Content-Type: text/plain; charset="utf-8"
>
> Andy,
>
> the memory directive is global and does not belong in a program block as
> you have it below. It should be at the very top of your
> input file. Even so, what you have specified, 4 megaword,s is quite
> small. I would recommend starting with
> a value of at least 50.
>
> best regards,
>
> -Kirk
>
> > On May 18, 2015, at 9:49 AM, ??? <h7911200 at gmail.com> wrote:
> >
> > Dear Molpro-users,
> >
> > Whether this problem can be solved?
> > I tried many way to slove it.but the problem still exists.
> >
> > that it my input:
> > GEOMETRY = {ang; O1; O2,O1,R}
> > GPRINT
> > BASIS = AVQZ
> > R = 1.4
> > closed,2,0,0,0,2,0,0
> > occ,5,2,2,0,4,1,1,0
> > do i = 1,8
> > wf,16,i,2
> > multi;ORBITAL,IGNORE_ERROR;state,6
> > mrci;ORBITAL,IGNORE_ERROR;state,6;MEMORY,4,M
> >
> > enddo
> >
> > problem:
> > insufficient memory available - require 3713294 have
> > 2331704
> > the request was for real words
> >
> > Thank you for your help.
> >
> >
> > Best regards
> >
> > Andy
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> >
> https://urldefense.proofpoint.com/v1/url?u=http://www.molpro.net/mailman/listinfo/molpro-user&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=JCzI3u1f6mfD1xUA27AItmLWeUWdzFH1ws22m4K5Wi8%3D%0A&s=39d7654bd35de2de23920774404e8aec637ab4964ca07dab54c018417a1d2ab0
>
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> ------------------------------
>
> Message: 3
> Date: Mon, 18 May 2015 14:46:52 -0400
> From: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> To: Martin Spenke <martinspenke at yahoo.de>
> Cc: "molpro-user at molpro.net" <molpro-user at molpro.net>
> Subject: Re: [molpro-user] Technical Question
> Message-ID: <1431974812.29913.9.camel at theochem.uni-stuttgart.de>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Martin,
> FCIDUMP is not meant for actual calculations in this way. It is more of
> a debugging & experimenting tool, meant for cases in which the full
> integral transformation is trivial(!) compared to what you intend to do
> with it afterwards (that is, high-order coupled cluster, FCI-like
> treatments, stochastic methods, etc). It is not for routine
> calculations.
>
> Note also that fci computes the FULL integral transformation, not only
> the active space integrals, as you seem to imply. The only orbitals
> which get removed are core orbitals, but non-core closed and virtual
> orbitals stay in.
>
> If you need more complex stuff, you could try to hack up your own
> integrals. E.g., from fitting integrals via wmme (which is a program
> available at my homepage and also comes with some python code for
> reading Molpro xml files).
>
> Best wishes,
> Gerald
>
>
>
> On Sat, 2015-05-16 at 17:27 +0000, Martin Spenke wrote:
> > Thanks a lot Muammar,
> >
> >
> > now i have another problem, i try to dump the 2-electron integrals by
> > FCIDUMP keyword for 110 atoms, but regardless of using gdirect or
> > not,
> > it takes me huge huge amount of memory, any possible way to circumvent
> > this ?
> > I have 512 GB ram available and let it run on 16 processors, but it
> > seems it is not enough to obtain FCIDUMP file.
> >
> >
> > number of electrons : 6
> > considered occupied states : 3
> > considered unoccupied states : 3
> > The molecule has many orbitals but i am only interested in homo-lumo
> > region,
> > i do not figure it out why molpro needs such a huge amount of memory
> > for dumping
> > FCIDUMP file for this relatively small active space ?????
> >
> >
> > Best wishes
> > Martin
> >
> >
> >
> >
> > Muammar El Khatib <muammarelkhatib at gmail.com> schrieb am 19:07
> > Samstag, 16.Mai 2015:
> >
> >
> >
> > Hi Martin,
> >
> > On 14/05/15 21:19, Martin Spenke wrote:
> > > Unfortunately my tmp file increase to some 200-300 GB, how can i
> > avoid that
> > > molpro writes the 2-electron integrals into the disk
> >
> >
> > Check the GDIRECT directive in the manual:
> >
> > https://www.molpro.net/info/2012.1/doc/manual/node131.html
> >
> >
> > Regards,
> >
> > --
> > Muammar El Khatib.
> > http://muammar.me | http://proyectociencia.org
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 18 May 2015 19:08:57 +0000 (UTC)
> From: Martin Spenke <martinspenke at yahoo.de>
> To: Gerald Knizia <knizia at theochem.uni-stuttgart.de>
> Cc: "molpro-user at molpro.net" <molpro-user at molpro.net>
> Subject: Re: [molpro-user] Technical Question
> Message-ID:
> <1870345913.2371788.1431976137997.JavaMail.yahoo at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Gerald,?
> many many thanks, i was?falsely assuming that ?integral transformation
> is?only done for the active space.I need FCIDUMP for a subsequent dmrg
> calculation, but before dumping the integrals, i also need to perform
> orbital localization and rotation.
> Any way i already downloaded your wmme code. I may come back to you
> again.Best wishesMartin
>
>
> Gerald Knizia <knizia at theochem.uni-stuttgart.de> schrieb am 20:46
> Montag, 18.Mai 2015:
>
>
> Dear Martin,
> FCIDUMP is not meant for actual calculations in this way. It is more of
> a debugging & experimenting tool, meant for cases in which the full
> integral transformation is trivial(!) compared to what you intend to do
> with it afterwards (that is, high-order coupled cluster, FCI-like
> treatments, stochastic methods, etc). It is not for routine
> calculations.
>
> Note also that fci computes the FULL integral transformation, not only
> the active space integrals, as you seem to imply. The only orbitals
> which get removed are core orbitals, but non-core closed and virtual
> orbitals stay in.
>
> If you need more complex stuff, you could try to hack up your own
> integrals. E.g., from fitting integrals via wmme (which is a program
> available at my homepage and also comes with some python code for
> reading Molpro xml files).
>
> Best wishes,
> Gerald
>
>
>
> On Sat, 2015-05-16 at 17:27 +0000, Martin Spenke wrote:
> > Thanks a lot Muammar,
> >
> >
> > now i have another problem, i try to dump the 2-electron integrals by
> > FCIDUMP keyword for 110 atoms, but regardless of using gdirect or
> > not,
> > it takes me huge huge amount of memory, any possible way to circumvent
> > this ?
> > I have 512 GB ram available and let it run on 16 processors, but it
> > seems it is not enough to obtain FCIDUMP file.
> >
> >
> > number of electrons : 6
> > considered occupied states : 3
> > considered unoccupied states : 3
> > The molecule has many orbitals but i am only interested in homo-lumo
> > region,
> > i do not figure it out why molpro needs such a huge amount of memory
> > for dumping
> > FCIDUMP file for this relatively small active space ?????
> >
> >
> > Best wishes
> > Martin
> >
> >
> >
> >
> > Muammar El Khatib <muammarelkhatib at gmail.com> schrieb am 19:07
> > Samstag, 16.Mai 2015:
> >
> >
> >
> > Hi Martin,
> >
> > On 14/05/15 21:19, Martin Spenke wrote:
> > > Unfortunately my tmp file increase to some 200-300 GB, how can i
> > avoid that
> > > molpro writes the 2-electron integrals into the disk
> >
> >
> > Check the GDIRECT directive in the manual:
> >
> > https://www.molpro.net/info/2012.1/doc/manual/node131.html
> >
> >
> > Regards,
> >
> > --
> > Muammar El Khatib.
> > http://muammar.me | http://proyectociencia.org
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
> >
> >
> >
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
>
>
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> End of Molpro-user Digest, Vol 82, Issue 18
> *******************************************
>
--
*With regards*
*A.Mano priya,Research Scholar,Molecular Quantum Mechanics
LaboratoryDepartment of Physics,Bharathiar university,Coimbatore.*
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