Search found 6 matches

by bogdan
09 Jun 2014, 09:02
Forum: Running Dalton
Topic: dalton memory errors!
Replies: 4
Views: 5328

Re: dalton memory errors!

thanx alot, it works now
by bogdan
08 Jun 2014, 15:44
Forum: Running Dalton
Topic: dalton memory errors!
Replies: 4
Views: 5328

Re: dalton memory errors!

thanx for replying,
is it correct to assume that if i want each slave process to access a maximum of 600 MB, and the job runs on let's say 20 nodes, then i should specify the total memory (-mb flag) to 20×600 MB ?
by bogdan
08 Jun 2014, 13:44
Forum: Running Dalton
Topic: dalton memory errors!
Replies: 4
Views: 5328

dalton memory errors!

hi, i came across this error: " MEMGET ERROR, insufficient free space for next allocation ( Need: 26873862, available (LFREE): 4125992 )" after which dalton simply crashes. i then specified more memory by invoking the dalton script with "dalton -nb 600", but this seems futile since dalton crashes at...
by bogdan
03 Jun 2014, 11:52
Forum: Running LSDalton
Topic: how to skip SCF for response calculation?
Replies: 6
Views: 10251

Re: how to skip SCF for response calculation?

Thanx alot,

if that doesn't require a considerable programming effort i think implementing this would be quite nice.

/bogdan
by bogdan
03 Jun 2014, 11:42
Forum: Running LSDalton
Topic: how to skip SCF for response calculation?
Replies: 6
Views: 10251

Re: how to skip SCF for response calculation?

I am confused - why do you not just use *DENSOPT .RESTART it will restart SCF - do a single iteration to verify that it is converged and start the response. TK Thanx Thomas, at the moment i'm using the .RESTART feature but the problem is that one SCF iteration takes around 2-3 hours for the calcula...
by bogdan
03 Jun 2014, 09:49
Forum: Running LSDalton
Topic: how to skip SCF for response calculation?
Replies: 6
Views: 10251

how to skip SCF for response calculation?

hi, is it possible to skip completely the SCF part for a response calculation? i'm looking for a keyword similar to the .RESTART one in the *DENSOPT section, in the sense that it reads the available dens.restart file, but from that moment on, the program should assume that the SCF is already converg...