[molpro-user] Molpro 2010.1.44 installation
Andy May
MayAJ1 at cardiff.ac.uk
Tue Sep 16 21:50:49 BST 2014
Jacek,
I tried with the same compiler and saw no such problem. My guess since
this happens for every job, including the initialization job needed to
complete the build, is that openmpi is failing to launch. Perhaps you
can try running with -v option, eg.:
cd lib
make libmol_list.txt
../bin/molpro.sh -v -n 1 --init libmol_list.txt
and see if this gives a clue. It sounds like the kind of problem when
password-less ssh is not setup, although it would be strange for mpirun
to need to run ssh for a serial job.
Best wishes,
Andy
On 16/09/14 19:21, Jacek Koput wrote:
> 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):
>> Send Molpro-user mailing list submissions to
>> molpro-user at molpro.net
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
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>> or, via email, send a message with subject or body 'help' to
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>>
>> When replying, please edit your Subject line so it is more specific
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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
>> -------------- next part --------------
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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*
>>>> -------------- next part --------------
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>>>>
>>>>
>>>>
>>>> ------------------------------
>>>>
>>>> Subject: Digest Footer
>>>>
>>>> _______________________________________________
>>>> Molpro-user mailing list
>>>> Molpro-user at molpro.net
>>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>>
>>>> ------------------------------
>>>>
>>>> End of Molpro-user Digest, Vol 74, Issue 7
>>>> ******************************************
>>>
>>> _______________________________________________
>>> 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
>>>
>>
>>
>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>> ------------------------------
>>
>> End of Molpro-user Digest, Vol 74, Issue 12
>> *******************************************
>
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