Search found 9 matches

by jmelo
21 Jul 2015, 18:27
Forum: Installing Dalton
Topic: static mkl compiling options
Replies: 4
Views: 8734

static mkl compiling options

Hola to all I am suffering a ' user experience' on a cluster where i am not the admin. Aiming to install and run LSdalton. LS/Dalton builds and run test perfectly on central node, but does not run on any node in this cluster. Reason, mkl is not installed on compute nodes. The answer i got from sysad...
by jmelo
09 Jan 2015, 17:58
Forum: Running Dalton
Topic: relativistic corrections to NMR shieldings
Replies: 11
Views: 16004

Re: relativistic corrections to NMR shieldings

Hola Rosendo, Sorry for my delay, i am on vacations and had little time to answer. I’ve read Pete’s and Kenneth’s comments and both comments are more specific than what i would have answered. Anyway i will make a brief on LRESC capabilities ‘in’ Dalton and ‘in-theory’ , so this post helps also anoth...
by jmelo
04 Jan 2015, 15:29
Forum: Running Dalton
Topic: relativistic corrections to NMR shieldings
Replies: 11
Views: 16004

Re: relativistic corrections to NMR shieldings

Hola

Please give a couple of days.


jim
by jmelo
03 Jan 2015, 13:10
Forum: Running Dalton
Topic: relativistic corrections to NMR shieldings
Replies: 11
Views: 16004

Re: relativistic corrections to NMR shieldings

Hola Rosendo, I will use you inputs to track this error. Yo have unfortunately reached a bug, i am sorry to hear that. Will you please provide me full output file ? As you say Dalton is stopping at the begining of calculation the second property (so called ' diak'). Do also provide the way you calle...
by jmelo
07 Jul 2014, 14:35
Forum: Installing Dalton
Topic: Ctest failed for installation with mkl and int64
Replies: 13
Views: 16658

Re: Ctest failed for installation with mkl and int64

Hola Leo, Regarding to 2. Asuming that your cluster has enough ram to run that calculation (that is 12 threads and 7Gb of ram each) The problem might be that you splipped .PARALLEL on your .dal file. Please do attach you input files in order to be able to help you a bit more. Best regards and salu2,...
by jmelo
19 Feb 2014, 00:38
Forum: Running Dalton
Topic: Molecular Orbitals Output
Replies: 4
Views: 7490

Re: Molecular Orbitals Output

Dear Carla, Your M.O’s are a linear combination of the given atomic basis set. In the case you show, the columns corresponds to each M.O order by its energy, and the rows are which atomic orbital is involved. The coefficient at each position is the corresponding coefficient that your ground state so...
by jmelo
19 Nov 2013, 13:56
Forum: Bug reports
Topic: relativistic corrections to the shielding
Replies: 2
Views: 7776

Re: relativistic corrections to the shielding

Dear Michal Jaszunski Seems you are right. Thank you. ! Just to be sure, did you ask for all the corrections did you ? This is because there are a few ways to ask to all the corrections, and would like to be sure there is no other bug in the logic part of the print. If you can please just send us yo...
by jmelo
16 Nov 2013, 15:53
Forum: Installing Dalton
Topic: Command line 'dalton' not working
Replies: 3
Views: 5320

Re: Command line 'dalton' not working

Hola Jessalyn, I was about to say: Your question is a bit general. But may be this can help If dalton script sits on a particular dir and you are calling it from somewhere else. Then you sould check dalton's dir is in your PATH. echo $PATH should contain that directory. The other thing you can do is...
by jmelo
16 Nov 2013, 15:50
Forum: Installing Dalton
Topic: Command line 'dalton' not working
Replies: 3
Views: 5320

Re: Command line 'dalton' not working

Hola Jessalyn