[molpro-user] Molpro 2010.1.44 installation
Jacek Koput
koput at amu.edu.pl
Tue Sep 16 19:21:34 BST 2014
Andy,
I downloaded Molpro 2010.1.44 and tried to install it with ifort/icc
15.0.0 with the command
./configure -i8 -ifort -icc -mpp -auto-openmpi
which resulted in the CONFIG file including
CONFIGURE_OPTIONS="-i8" "-ifort" "-icc" "-mpp" "-openmpi" "-mppbase"
"/home/koput/Molpro/src/openmpi-install/include"
Installation stopped after building molpro.exe, and the log file tail is
linking ../bin/molpro.exe
link done
make[2]: Leaving directory `/home/koput/Molpro/src'
make[1]: Leaving directory `/home/koput/Molpro/src'
building bin/molpro.sh
make[1]: Entering directory `/home/koput/Molpro/lib'
building dfunc.registry
Every test example failed.
I would appreciate any advice.
Cheers,
Jacek
W dniu 2014-09-16 13:00, molpro-user-request at molpro.net napisał(a):
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> Today's Topics:
>
> 1. NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF
> ELECTRONS FOR CCSD (Bruno Pescara)
> 2. Re: Molpro-user Digest, Vol 74, Issue 7, an another failure
> example (Andy May)
> 3. Re: CI restart problem (Andy May)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 15 Sep 2014 17:01:32 +0200
> From: Bruno Pescara <pescarabruno at gmail.com>
> To: molpro-user at molpro.net
> Subject: [molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH
> NUMBER OF ELECTRONS FOR CCSD
> Message-ID:
> <CAAWRaE26H1kt7FavoAADmV5bwWDfdVFqX5OL2w5BHje=LSr2zg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi! to every one,
> i?m currently try to compute a task in wich i have to calculate the
> dissociation of to aluminium atoms in the vaacum with several method
> (didactical purpose).
> i really do not understand why when the program run to uccsd(t) the
> program
> stop with this error output
>
> NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR
> CCSD. NELEC= 26 NCORE= 10 NCLOS= 0 NOCC= 14 MS2= 2
>
>
> here is my input
>
> ***Al dimer dissociation curve
>
> memory, 5000, m
> gprint, orbital=20,basis,civector
>
> do,i=1,75;
>
> r=0.5+(i-1)*0.05;
>
> angstrom
>
> geometry={
> Al1
> Al2 Al1 r
> }
>
>
> basis = avtz
>
>
> {rhf;
> !HF Method
> occ,5,2,2,0,3,1,1,0;
> closed,3,1,1,0,3,1,1,0;
> open,2.2,2.3
> wf,26,4,2;
> }
>
> e_al2-hf-z3(i)=energy
>
>
> {mcscf;
> !MCSCF Method
> occ,5,2,2,0,3,1,1,0;
> closed,3,1,1,0,3,1,1,0;
> wf,26,4,2;
> }
>
> e_al2-mcscf-z3(i)=energy
>
>
>
>
> {uccsd(t);
> ! UCCSD(t) Method
> start,2100.2;
> occ,5,2,2,0,3,1,1,0;
> closed,3,1,1,0,3,1,1,0;
> wf,26,4,2;
> }
>
> e_al2-ccsdt-z3(i)=energy
>
>
> enddo
>
> ---
>
>
> do anyone knows how to help me?!
> thanks
> bruno
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> ------------------------------
>
> Message: 2
> Date: Tue, 16 Sep 2014 10:25:13 +0100
> From: Andy May <MayAJ1 at cardiff.ac.uk>
> To: Jacek Koput <koput at amu.edu.pl>, <molpro-user at molpro.net>
> Subject: Re: [molpro-user] Molpro-user Digest, Vol 74, Issue 7, an
> another failure example
> Message-ID: <541801F9.3070202 at cardiff.ac.uk>
> Content-Type: text/plain; charset="utf-8"; format=flowed
>
> Jacek,
>
> Molpro 2010.1.26 was created more than 2 years ago, and tested against
> the latest Intel compiler at the time (12.0.2). There have been a large
> number of changes since then, including changes to support Intel 14
> compiler, please download and install the latest version (currently
> 2010.1.44) which should hopefully fix the problem.
>
> Best wishes,
>
> Andy
>
> On 09/09/14 11:47, Jacek Koput wrote:
>> Dear Gabriel and developers,
>>
>> I am facing the same problem using Molpro 2010.1.26 (linux, ifort/icc
>> 14.0.3, mkl 11.1) and the input:
>>
>> (some geometry defined, rohf reference)
>> multi
>> {acpf,maxit=40;core;save,6000.2}
>> (an another geometry)
>> multi
>> {acpf,maxit=40;core;start,6000.2,1}
>>
>> In the CI part of the output:
>>
>> Restart information restored from record 6000.2
>> (some "usual" lines)
>> Overlap between present and previous reference vectors
>> 1
>> 1 0.9991768
>> insufficient memory available - require 337962386587649 have
>> 987134872
>>
>> Perhaps, it is a bug in the 'start' command of the CI program?
>>
>> Cheers,
>> Jacek
>>
>> W dniu 2014-09-08 13:00, molpro-user-request at molpro.net napisa?(a):
>>> Send Molpro-user mailing list submissions to
>>> molpro-user at molpro.net
>>>
>>> To subscribe or unsubscribe via the World Wide Web, visit
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>> or, via email, send a message with subject or body 'help' to
>>> molpro-user-request at molpro.net
>>>
>>> You can reach the person managing the list at
>>> molpro-user-owner at molpro.net
>>>
>>> When replying, please edit your Subject line so it is more specific
>>> than "Re: Contents of Molpro-user digest..."
>>>
>>>
>>> Today's Topics:
>>>
>>> 1. CI restart problem (Gabriel Freitas)
>>>
>>>
>>> ----------------------------------------------------------------------
>>>
>>> Message: 1
>>> Date: Sun, 7 Sep 2014 13:06:21 -0300
>>> From: Gabriel Freitas <gabrielnfreitas at gmail.com>
>>> To: molpro <molpro-user at molpro.net>
>>> Subject: [molpro-user] CI restart problem
>>> Message-ID:
>>>
>>> <CAOr-wM3zSij=NPL14e85-w7V_o9qz9scRpm8x8GMYFmeKjA+3A at mail.gmail.com>
>>> Content-Type: text/plain; charset="utf-8"
>>>
>>> Dear Molpro users/developers,
>>>
>>> I'm trying to use a converged CI wavefunction (more specifically, the
>>> ci
>>> vectors) as a guess for another CI calculation.
>>>
>>> Even working with a closed-shell, very small system in a same
>>> geometry, the
>>> program crashes asking for an impossibly large amount of memory.
>>>
>>> One example below. The same output is given even if I change same
>>> options
>>> in mrci saving/starting.
>>>
>>> I appreciate very much any help.
>>>
>>> Regards,
>>>
>>> Gabriel
>>>
>>> *INPUT*
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *memory,60,MnosymR1=1.34344609 ang,geometry={ H;
>>> S,1,R1;}basis=aug-cc-pV(T+d)Z{rhf;wf,18,1,0;}{mrci;core,5;closed,7;wf,18,1,0;save,5400.1,5401.1,1}{mrci;wf,18,1,0;start,5400.1,1}*
>>>
>>>
>>> *OUTPUT*
>>> (after converging first ci)
>>>
>>>
>>> * Wavefunction saved on 5400.1 Internal configurations saved on
>>> 5401.1*
>>>
>>> (second CI, after some lines)
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> * Number of p-space configurations: 1 Overlap between present and
>>> previous reference vectors 1 1
>>> 1.0000000 insufficient memory available - require 112652603903961664
>>> have 59999239 the request was for real words*
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>>> End of Molpro-user Digest, Vol 74, Issue 7
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>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 16 Sep 2014 10:50:34 +0100
> From: Andy May <MayAJ1 at cardiff.ac.uk>
> To: Gabriel Freitas <gabrielnfreitas at gmail.com>, molpro
> <molpro-user at molpro.net>
> Subject: Re: [molpro-user] CI restart problem
> Message-ID: <541807EA.7030403 at cardiff.ac.uk>
> Content-Type: text/plain; charset="windows-1252"; format=flowed
>
> Gabriel,
>
> I tried locally and your input ran fine with latest 2012. I suspect
> this
> is the same issue that I've just written to Jacek about; if so please
> update your Molpro install.
>
> Best wishes,
>
> Andy
>
> On 07/09/14 17:06, Gabriel Freitas wrote:
>> Dear Molpro users/developers,
>>
>> I'm trying to use a converged CI wavefunction (more specifically, the
>> ci
>> vectors) as a guess for another CI calculation.
>>
>> Even working with a closed-shell, very small system in a same
>> geometry,
>> the program crashes asking for an impossibly large amount of memory.
>>
>> One example below. The same output is given even if I change same
>> options in mrci saving/starting.
>>
>> I appreciate very much any help.
>>
>> Regards,
>>
>> Gabriel
>>
>> *INPUT*
>> /memory,60,M
>> nosym
>> R1=1.34344609 ang,
>> geometry={
>> H;
>> S,1,R1;}
>> basis=aug-cc-pV(T+d)Z
>> {rhf;wf,18,1,0;}
>> {mrci;core,5;closed,7;wf,18,1,0;save,5400.1,5401.1,1}
>> {mrci;wf,18,1,0;start,5400.1,1}/
>>
>> *OUTPUT*
>> (after converging first ci)
>> / Wavefunction saved on 5400.1
>>
>> Internal configurations saved on 5401.1/
>>
>> (second CI, after some lines)
>>
>> / Number of p-space configurations: 1
>>
>> Overlap between present and previous reference vectors
>> 1
>> 1 1.0000000
>> insufficient memory available - require 112652603903961664 have
>> 59999239
>> the request was for real words/
>>
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
>
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