[molpro-user] Triplet state calculations
Alan Chien
alandc at umich.edu
Fri Feb 21 19:44:02 GMT 2014
Update: Problem Resolved.
I reinstalled using Intel compilers v. 13.1.2. I also switched to OpenMPI
v. 1.4.3 because I noticed my previous GlobalArray installation was failing
some of its self-check tests and rather than deal with reinstalling it,
just opted for OpenMPI.
The job now works and gives the same answers as Chen Jun posted.
Thanks all for your help,
Alan Chien
On Wed, Feb 19, 2014 at 8:01 AM, Alan Chien <alandc at umich.edu> wrote:
> Thanks for the input. The indication seems to be that my installation is
> incorrect.
>
> I'll try re-installing Molpro as suggested by Andy.
>
> I'll be sure to update this thread once complete.
>
> Thanks,
> Alan Chien
>
>
> On Wed, Feb 19, 2014 at 3:04 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
>
>> Alan,
>>
>> I've built a version as similar as possible (ifort, MKL, same
>> version/patchlevel of Molpro) and the input runs for me. I would guess it's
>> the compiler version which seems quite old, perhaps the compiler is making
>> a mistake whilst optimizing one of the files (I tested with 14.0.2).
>>
>> If you've access to a more recent ifort try that, or if not try using the
>> latest (4.8.2) gfortran. It could well be the case that a new version of
>> gfortran outperforms this old version of ifort anyway.
>>
>> Best wishes,
>>
>> Andy
>>
>> On 18/02/14 20:55, Alan Chien wrote:
>>
>>> Update: this error also occurs on a _serial_ version of Molpro which
>>>
>>> we've been running for a while. Similarly, it seg faults after trying to
>>> access the 2100.2 record. There is an extra line at the end of the
>>> Molpro output - "GLOBAL ERROR fehler on processor 0."
>>>
>>> ~Alan Chien
>>>
>>>
>>> On Tue, Feb 18, 2014 at 1:14 PM, Alan Chien <alandc at umich.edu
>>> <mailto:alandc at umich.edu>> wrote:
>>>
>>> The output is attached. The program quits after trying to read from
>>> a record -> "Reading UHF information from record 2100.2". I know
>>> it says UHF, but I'm assuming its just a textual bug since I ran a
>>> HF command, which is restricted HF according to the manual. Just to
>>> check, I ran it with RHF as the command and the same error occurs.
>>>
>>> The error log is also attached. You can see it mentions a seg fault.
>>> That, plus the fact that the program output has no errors before it
>>> crashes, made me suspicious of my installation vs the actual program.
>>>
>>> As for Bin's suggestions, 1) using the WF card gives the same
>>> behavior as the SET card and gives the same error log.
>>> 2) Running in uccsd(t) goes to completion, but I would like to have
>>> restricted orbitals in the end, thus the rmp2. Am i correct in
>>> assuming this suggestion was just to test whether the HF code was
>>> working correctly?
>>>
>>> Finally, it may be worth noting that I'm running this on a parallel
>>> version of molpro and I'm using 2 processors for this h2o test. Just
>>> an extra piece of info that may or may not be helpful.
>>>
>>> Thank you all of your time,
>>> Alan Chien
>>>
>>>
>>> On Tue, Feb 18, 2014 at 11:02 AM, binjiang.nju
>>> <binjiang.nju at gmail.com <mailto:binjiang.nju at gmail.com>> wrote:
>>>
>>> __
>>>
>>> Alan Chien,
>>> It seems to me that the problem is in the rmp2 command. Can you
>>> change it to a uccsd(t) and see what will happen?
>>> In addition, I usually use wf,nelec,symm,spin for calculations,
>>> for example, it is wf,10,1,2 for the H2O( 3^A_1) triplet state.
>>> Hope this helps.
>>> Best, Bin.
>>> ------------------------------------------------------------
>>> ------------
>>> Bin Jiang____
>>>
>>> Department of Chemistry and Chemical Biology
>>> University of New Mexico
>>> Albuquerque, NM, 87106
>>> binjiang.nju at gmail.com <mailto:binjiang.nju at gmail.com>____
>>> *From:* Alan Chien <mailto:alandc at umich.edu>
>>> *Date:* 2014-02-17 13 <tel:2014-02-17%C2%A013>:40
>>> *To:* molpro-user at molpro.net <mailto:molpro-user at molpro.net>
>>> *Subject:* [molpro-user] Triplet state calculations
>>>
>>> Hello all,
>>>
>>> I'm trying to figure out how to triplet state calculations
>>> single point energy calculations.
>>>
>>> It seems that all i have to do is set spin to 2. But all of my
>>> runs quit soon after it enters the rmp2 portion of the
>>> calculation.
>>>
>>> Does anything in my input look wrong to anyone?
>>>
>>>
>>> ***,H2O Geom Opt.
>>> geometry={
>>> O 0.3055720076 <tel:3055720076> 1.5171722167
>>>
>>> -0.0002576327
>>> H 1.2948983799 1.4743170340 0.0001818921
>>> H 0.0162065756 0.5701892449 0.0094546691
>>> }
>>> basis=VTZ
>>> SET,SPIN=2
>>> hf
>>> rmp2
>>>
>>> Or does this input work for anyone else? Maybe its my
>>> installation that's incorrect?
>>>
>>> Thanks for any help
>>> Alan Chien
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>>>
>
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