The Periodic Table

6:13 AM

Everybody is welcome to join the NCAA bracket challenge Password is quora.

For added banter:

The Clubhouse

General discussion for sports.stackexchange.com

6:28 AM

Brackets lock in 8 hours.

7:07 AM

!!wiki/Feynman point

Chemobot

Six nines in pi

A sequence of six 9s occurs in the decimal representation of π, starting at the 762nd decimal place. It has become famous because of the mathematical coincidence and because of the idea that one could memorize the digits of π up to that point, recite them and end with "nine nine nine nine nine nine and so on", which seems to suggest that π is rational. The earliest known mention of this idea occurs in Douglas Hofstadter's 1985 book Metamagical Themas, where Hofstadter states I myself once learned 380 digits of π, when I was a crazy high-school kid. My never-attained ambition was to reach the spot...

4 hours later…

10:52 AM

%mem=16Gb
%NprocShared=6
Will use up to 6 processors via shared memory.
%chk=compd4.chk
----------------------------------------------------------------------
#T M06L/GenECP/W06 SCF=QC Int=UltraFine Stable=Opt Opt=CalcFC Maxdisk=
16Gb Test DenFit EmpiricalDispersion=GD3
Restoring state from the checkpoint file "anti3j.chk".
ONIOM data not found on unit 2.
FileIO operation on non-existent file.

Why is gaussian trying to read from a checkpoint file, while it should be creating a new one since it does not exist and it is just the first calculation?

sorry typo: anti3j should be compd4

11:55 AM

%mem=16Gb
%NprocShared=6
Will use up to 6 processors via shared memory.
----------------------------------------------------------------------
#T M06L/GenECP/W06 SCF=QC Int=UltraFine Stable=Opt Opt=CalcFC Maxdisk=
16Gb Test DenFit EmpiricalDispersion=GD3
----------------------------------------------------------------------
Restoring state from the checkpoint file "/jobfs/local/3157263.r-man2/Gau-7329.c
hk".
ONIOM data not found on unit 2.
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)= -997 Len= 20 IPos= 0 Q= 140723046732256

why does it persists on trying to read checkpoint file??

12:26 PM

If that is not supposed to happen, what shoudl I type in the input file to FORCE gaussian to STOP reading from the checkpoint file and FORCE it to save a new checkpoint file?

1:07 PM

← 1 message moved from g-block elements

@barlop You can post it on Chemistry Meta.

1:19 PM

@barlop Although, in this case, I have reopened it.

It seems to have been closed because your previous edit essentially added a whole new question, and that's generally not a good idea here. I personally think that a rollback is a better way of dealing with this, not closure. In any case, since you have moved the new section to a different question, there's no reason to leave it closed.

Your comment is also slightly incorrect: the question was closed after you added the new section, not after you deleted it.

After you removed the new section, it passed through the reopen queue without being reopened, which was a mistake (and I have since corrected it). Generally, the best course of action is then to either flag for moderator attention, or post it on meta. In either case, it would be helpful if you gave a clear explanation of the events that had transpired.

pentavalentcarbon

1:44 PM

@Secret you may have to clean out the scratch directory /jobfs/local if it's persistent between calculations.

actually, does any of the above keywords need some prior data, cause I recall the problem only started to pop up after I change gen to genecp and then included the ECP specification from EMSL basis stack exchange?

barlop

@orthocresol thanks. What I had noticed was that looking at the question with my edit, I recall it saying it was "on hold". So then I removed that bit, and after I removed it, I saw it had then been closed..

so it was closed after I removed that section

At the time that I removed that section, it wasn't closed, it was "on hold".

(from my recollection anyway).

So my comment asking why it was closed, was after I removed that section

Just before i'd removed that section, it was just "on hold". And maybe somebody had voted for it to be closed, but it hadn't been closed.

(my comment asking why it was closed, was after I removed that section, but not immediately after,, 'cos immediately after, it was still "on hold")

And it was "on hold" for the reason that it was a changing question.

2:06 PM

Oh... on hold and closed is basically the same thing. There are some slight differences but yeah.

I see where you are coming from.

The transition from on hold -> closed is due to the system, after 5 days of being on hold IIRC. When we say "vote to close" it essentially means "vote to put on hold". The only human input is to put the question "on hold".

It's really confusing.

M.A.R.

That.

Also, I cannot reach that gaussian file, it said it does not exist

@M.A.R. thanks, it's reassuring when you agree

M.A.R.

ᕙ(⇀‸↼‶)ᕗ

Really, I am supposed to be doing quantum chemistry, but these computational code things is really driving me nuts with their vague errors

I don't understand why these errors can never be as clear cut as chemistry

2:27 PM

Ok nailed it: It's stable=opt, for some reason it needs a prior calculation

2:54 PM

Calculation is finally working. Will see how it goes

good luck pal :-)

3 hours later…

barlop

6:09 PM

@orthocresol it also was strange that when it was closed it was for a different reason than the reason given when it was on hold. So when it was on hold it was that the question had changed, and when it was closed it was closed for the reason of being "off topic", and a link was given as to what makes it off topic. e.g. not a chemistry question. So the closing reason was a different reason to the "on hold" reason.