Search found 37 matches

by RickV
07 Jan 2015, 10:03
Forum: General discussions
Topic: calculation of aggregates
Replies: 5
Views: 6772

Re: calculation of aggregates

Thank you both for your answers! This definetly helps me.
I have a colleague who is used to doing dft calculations, so I will ask him about the dft part. I am by far no specialist on computational chemistry.

Thank you for your help.
by RickV
06 Jan 2015, 10:59
Forum: General discussions
Topic: calculation of aggregates
Replies: 5
Views: 6772

Re: calculation of aggregates

Firstly, sorry, my post was not meant to be aggressive, or to waste someones time. My mistake. I will give some more information: I didn't do some calculations on some molecules that for whatever reason I don't identify. I did some real life experimental Faraday rotation measurements in my setup on ...
by RickV
06 Jan 2015, 10:02
Forum: General discussions
Topic: calculation of aggregates
Replies: 5
Views: 6772

calculation of aggregates

Hello all,

I have done some measurements on a small, rod-like, rigid molecule and I'm thinking the molecule switches over time from h-aggregates to j-aggregates. I was wondering if it is possible to confirm this hypothesis with some calculations using Dalton?

Thanks!
by RickV
09 Jul 2014, 09:44
Forum: Running Dalton
Topic: queuing calculations
Replies: 5
Views: 4094

Re: queuing calculations

Ok, thanks!
by RickV
09 Jul 2014, 09:05
Forum: Running Dalton
Topic: queuing calculations
Replies: 5
Views: 4094

Re: queuing calculations

I actually have the same mol file, but different dal files.
by RickV
09 Jul 2014, 08:31
Forum: Running Dalton
Topic: queuing calculations
Replies: 5
Views: 4094

queuing calculations

Hello,

I was wondering if it is possible to queue calculations. For example: I need to do 5 calculations, but I'm not always there when the previous calculation is ready, so is it possible to set the program so the 5 calculations run by itself?
by RickV
07 Apr 2014, 10:39
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6830

Re: center of mass

So: 1) The COM is given at the beginning of the file. 2) The coordinates at the end are nat at the COM 3) To get the coordinates at the COM, I have to recalculate the coordinates myself if I want my molecule at the COM for further calculations. Then is my new question: When I got the COM, do I reca...
by RickV
02 Apr 2014, 16:03
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6830

Re: center of mass

So: 1) The COM is given at the beginning of the file. 2) The coordinates at the end are nat at the COM 3) To get the coordinates at the COM, I have to recalculate the coordinates myself if I want my molecule at the COM for further calculations. Then is my new question: When I got the COM, do I recal...
by RickV
02 Apr 2014, 12:23
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6830

Re: center of mass

So, will the output coordinates from a calculation be of the molecule at the center of mass (if i didn't specify the symmetry)?
by RickV
02 Apr 2014, 10:52
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6830

center of mass

Hello! I have another question. For now, I always make a certain input file, on which I first run a geometry optimization. After the optimization, I run other calculations with the output from the optimization. Now I was wondering, if I make the inputfile for the geometry optimization, does the coör...
by RickV
28 Mar 2014, 14:15
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Re: Making use of al your computers capabilities

then, do I need to recompile dalton again? Or do I just have to say it in the command line?
And do I have to do it before each calculation? Or can I say it once, and it will be this way until I change it?
And in which folder should I be to type this command?
by RickV
28 Mar 2014, 13:54
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Re: Making use of al your computers capabilities

Well, I'm not very familliar with Dalton already, so I probably need more explanation about that. I have 16 GB of ram.
by RickV
28 Mar 2014, 13:47
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Re: Making use of al your computers capabilities

Ok. Was just checking if it was ok. :)
by RickV
28 Mar 2014, 13:43
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Re: Making use of al your computers capabilities

Ok, now all my CPU's run at 100%, but usage of ram is still just at 7%-10% (around 1 GB).
by RickV
28 Mar 2014, 10:25
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Re: Making use of al your computers capabilities

Ok, thanks!
I guess, its also possible to compile for 8 cores, and then give commands for less cores to use, according to the calculation?
Running the tests after compiling on more cores and with more ram, is that possible?
by RickV
28 Mar 2014, 10:13
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 8585

Making use of al your computers capabilities

Hey, is there a way to make Dalton use more of the computers capabilities. I have an intel(R) Xeon(R) CPU E3-1245 v3 @ 3.40GHz with 8Mb cache and 8 CPU's and 16 GB ram, but when a calculation is running, and I check my processor and memory work, only 1 CPU is running at 100% and only 5% of the ram m...
by RickV
26 Mar 2014, 17:47
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

I used winrar on windows, than i transferred the extracted folder with usb to a computer with ubuntu.
by RickV
26 Mar 2014, 17:33
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

Both dalton/basis and dalton/build/basis were with "_".
Though, now I only changed the _ to * in the build folder, which works fine now.
by RickV
26 Mar 2014, 17:17
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

Found the problem. For some reason, basis sets with * were named with _
e.g.: 6-31G* was named 6-31G_
Don't know why this was. Renaming the problem files solved it.
by RickV
26 Mar 2014, 16:33
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

Tests are running, but quite a lot of tests are failing. In the log files, I can find that the reason for failing is: Non-existing basis set in HERBAS. Full test is still running (now at 115), but it failed at: 37 38 39 56 57 64 67 in the meantime also following tests failed: 117 118 119 123 157 158...
by RickV
26 Mar 2014, 16:10
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

ok, it's solved.
make test is running now.

Thanks for all!
by RickV
26 Mar 2014, 15:58
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

That worked. * rick@ubuntu:~/Bureaublad/dalton/DALTON/test$ ./TEST -dalton ~/Bureaublad/dalton/build/dalton dft_pbe DALTON test : dft_pbe invoked with : ./TEST -dalton /home/rick/Bureaublad/dalton/build/dalton dft_pbe date and time : wo mrt 26 15:58:07 CET 2014 dalton script : /usr/bin/time /home/ri...
by RickV
26 Mar 2014, 15:35
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

I've started to recompile it again, see if something went wrong during compiling.
by RickV
26 Mar 2014, 15:17
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

What I get: rick@ubuntu:~/Bureaublad/dalton/build$ ctest -R dft_pbe Test project /home/rick/Bureaublad/dalton/build Start 24: dft_pbe 1/1 Test #24: dft_pbe ..........................***Not Run 0.00 sec 0% tests passed, 1 tests failed out of 1 Label Time Summary: dalton = 0.00 sec dft = 0.00 sec para...
by RickV
26 Mar 2014, 14:37
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 46387

Re: Installing Dalton on Ubuntu

Example of my output for the last tests (i'm not copying the full list): 501 - LSint/LSDALTON_LSlib (BAD_COMMAND) 502 - LSresponse/LSresponse_HF_alpha (BAD_COMMAND) 503 - LSresponse/LSresponse_HF_alpha_aK (BAD_COMMAND) 504 - LSresponse/LSresponse_HF_alpha_astv (BAD_COMMAND) 505 - LSresponse/LSrespon...