<div dir="ltr">Thanks for the input. The indication seems to be that my installation is incorrect.<div><br></div><div>I'll try re-installing Molpro as suggested by Andy. </div><div><br></div><div>I'll be sure to update this thread once complete.</div>
<div><br></div><div>Thanks,</div><div>Alan Chien</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Feb 19, 2014 at 3:04 AM, Andy May <span dir="ltr"><<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Alan,<br>
<br>
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).<br>
<br>
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.<br>
<br>
Best wishes,<br>
<br>
Andy<br>
<br>
On 18/02/14 20:55, Alan Chien wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Update: this error also occurs on a _serial_ version of Molpro which<div class=""><br>
we've been running for a while. Similarly, it seg faults after trying to<br>
access the 2100.2 record. There is an extra line at the end of the<br>
Molpro output - "GLOBAL ERROR fehler on processor 0."<br>
<br>
~Alan Chien<br>
<br>
<br>
On Tue, Feb 18, 2014 at 1:14 PM, Alan Chien <<a href="mailto:alandc@umich.edu" target="_blank">alandc@umich.edu</a><br></div><div class="">
<mailto:<a href="mailto:alandc@umich.edu" target="_blank">alandc@umich.edu</a>>> wrote:<br>
<br>
The output is attached. The program quits after trying to read from<br>
a record -> "Reading UHF information from record 2100.2". I know<br>
it says UHF, but I'm assuming its just a textual bug since I ran a<br>
HF command, which is restricted HF according to the manual. Just to<br>
check, I ran it with RHF as the command and the same error occurs.<br>
<br>
The error log is also attached. You can see it mentions a seg fault.<br>
That, plus the fact that the program output has no errors before it<br>
crashes, made me suspicious of my installation vs the actual program.<br>
<br>
As for Bin's suggestions, 1) using the WF card gives the same<br>
behavior as the SET card and gives the same error log.<br>
2) Running in uccsd(t) goes to completion, but I would like to have<br>
restricted orbitals in the end, thus the rmp2. Am i correct in<br>
assuming this suggestion was just to test whether the HF code was<br>
working correctly?<br>
<br>
Finally, it may be worth noting that I'm running this on a parallel<br>
version of molpro and I'm using 2 processors for this h2o test. Just<br>
an extra piece of info that may or may not be helpful.<br>
<br>
Thank you all of your time,<br>
Alan Chien<br>
<br>
<br>
On Tue, Feb 18, 2014 at 11:02 AM, binjiang.nju<br></div>
<<a href="mailto:binjiang.nju@gmail.com" target="_blank">binjiang.nju@gmail.com</a> <mailto:<a href="mailto:binjiang.nju@gmail.com" target="_blank">binjiang.nju@gmail.com</a><u></u>>> wrote:<br>
<br>
__<div class=""><br>
Alan Chien,<br>
It seems to me that the problem is in the rmp2 command. Can you<br>
change it to a uccsd(t) and see what will happen?<br>
In addition, I usually use wf,nelec,symm,spin for calculations,<br>
for example, it is wf,10,1,2 for the H2O( 3^A_1) triplet state.<br>
Hope this helps.<br>
Best, Bin.<br></div>
------------------------------<u></u>------------------------------<u></u>------------<br>
Bin Jiang____<div class=""><br>
Department of Chemistry and Chemical Biology<br>
University of New Mexico<br>
Albuquerque, NM, 87106<br></div>
<a href="mailto:binjiang.nju@gmail.com" target="_blank">binjiang.nju@gmail.com</a> <mailto:<a href="mailto:binjiang.nju@gmail.com" target="_blank">binjiang.nju@gmail.com</a><u></u>>____<br>
*From:* Alan Chien <mailto:<a href="mailto:alandc@umich.edu" target="_blank">alandc@umich.edu</a>><br>
*Date:* <a href="tel:2014-02-17%2013" value="+12014021713" target="_blank">2014-02-17 13</a> <tel:2014-02-17%C2%A013>:40<br>
*To:* <a href="mailto:molpro-user@molpro.net" target="_blank">molpro-user@molpro.net</a> <mailto:<a href="mailto:molpro-user@molpro.net" target="_blank">molpro-user@molpro.net</a><u></u>><br>
*Subject:* [molpro-user] Triplet state calculations<div class=""><br>
Hello all,<br>
<br>
I'm trying to figure out how to triplet state calculations<br>
single point energy calculations.<br>
<br>
It seems that all i have to do is set spin to 2. But all of my<br>
runs quit soon after it enters the rmp2 portion of the calculation.<br>
<br>
Does anything in my input look wrong to anyone?<br>
<br>
<br>
***,H2O Geom Opt.<br>
geometry={<br></div>
O 0.<a href="tel:3055720076" value="+13055720076" target="_blank">3055720076</a> <tel:<a href="tel:3055720076" value="+13055720076" target="_blank">3055720076</a>> 1.5171722167<div class=""><br>
-0.0002576327<br>
H 1.2948983799 1.4743170340 0.0001818921<br>
H 0.0162065756 0.5701892449 0.0094546691<br>
}<br>
basis=VTZ<br>
SET,SPIN=2<br>
hf<br>
rmp2<br>
<br>
Or does this input work for anyone else? Maybe its my<br>
installation that's incorrect?<br>
<br>
Thanks for any help<br>
Alan Chien<br>
<br>
<br>
<br>
<br>
<br></div><div class="">
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</blockquote></div><br></div>