We are trying to compile the new version.
I have run a huge number of calculations (each job takes a lot of computer time) with the 2013 version and if the bug does not effect my MO I will not run all the jobs again and fill up the queue for all the other users.
Search found 11 matches
- 13 May 2016, 18:06
- Forum: General discussions
- Topic: Is there something wrong with the molden.inp
- Replies: 6
- Views: 8791
- 13 May 2016, 16:34
- Forum: General discussions
- Topic: Is there something wrong with the molden.inp
- Replies: 6
- Views: 8791
Re: Is there something wrong with the molden.inp
Super, thank you for the help.
I can definitely figure out which orbital number that should be my HOMO, since I know the number of electrons.
I can definitely figure out which orbital number that should be my HOMO, since I know the number of electrons.
- 13 May 2016, 16:01
- Forum: General discussions
- Topic: Is there something wrong with the molden.inp
- Replies: 6
- Views: 8791
Re: Is there something wrong with the molden.inp
Dalton version 13.
If so, thus the bug effect the results that I get with visualizing MO with molden?
If so, thus the bug effect the results that I get with visualizing MO with molden?
- 13 May 2016, 15:13
- Forum: General discussions
- Topic: Is there something wrong with the molden.inp
- Replies: 6
- Views: 8791
Is there something wrong with the molden.inp
Hi at I have generated the molden.inp file for visualizing the orbitals in molden. However, when I open the molden.inp file (it is 2.8MB so I cannot attached it) it states that the occupation number is zero for all orbitals, which is strange since the job has succeed and has no error messages. And w...
- 09 May 2016, 14:13
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
Thank you for the many good suggestions. I am trying to do all the corrections and hopefully I will have my jobs done soon
Once again, thank you for your time and help.

Once again, thank you for your time and help.
- 06 May 2016, 21:42
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
and here is my error message.
It should be noted that it is printed as 'filename'.err and not as a .out as attached - I was just not allowed to upload it with is orginal name: diethenyl_small.rot-3502522.err .
It should be noted that it is printed as 'filename'.err and not as a .out as attached - I was just not allowed to upload it with is orginal name: diethenyl_small.rot-3502522.err .
- 06 May 2016, 21:36
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
I am sorry that I did not get that I should upload - I am new in here and did not see that it was a possibility. It is attached now. This, diethenyl_small.rot.out , is my output for my jobs which does not give me my tar.gz or molden.inp. I cannot figure out to upload two files so I will upload the f...
- 06 May 2016, 21:04
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
Kenneth: I can give you the start and end of my output file (it is to long to be here): .... ALL the standard of who made Dalton ...... .... Date and time (Linux) : Thu May 5 21:15:50 2016 Host name : node043.cluster * Work memory size : 512000000 = 3.815 gigabytes. * Directories for basis set searc...
- 06 May 2016, 19:58
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
Thanks for the replies. Pete: Yes, I want to create a file called 'something-or-other.out' (my output file from my job) in a directory called "polar" underneath whatever directory I am trying to run my job from. And it is working fin - The problem is that Dalton is not printing the tar.gz file for m...
- 06 May 2016, 17:29
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
Re: The tar.gz file is not printed
I am not sure I understand you. It is not a toplevel directory. Polar is just a directory I have in the same level where my input files is - thus it is just a folder collecting all my output files so they are separately collected from my inputfiles (and my .out files come without problems into this ...
- 06 May 2016, 15:45
- Forum: General discussions
- Topic: The tar.gz file is not printed
- Replies: 20
- Views: 19727
The tar.gz file is not printed
Hi I am having the same problem as last time, since I cannot get my tar.gz file (or molden.inp by -get). But my jobs run without any problems and I get the .out file. I am writing the following: /kemi/stine/Dalton2013/DALTON-2013.0-Source/build/dalton -t /scratch/\$SLURM_JOB_ID -N 8 -M 4000 -get mol...