Search found 66 matches

by arnfinn
30 Apr 2014, 17:27
Forum: Running Dalton
Topic: Error: MXCENT exceed in CNTINP
Replies: 8
Views: 8086

Re: Error: MXCENT exceed in CNTINP

leo_fisica wrote: 3- How could I enlarge the number of atoms (in my case point charges) to the order of 250000 particles?
Can´t you use QM/MM (either PEQM og QMMM)?
by arnfinn
28 Mar 2014, 10:35
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 10654

Re: Making use of al your computers capabilities

I guess, its also possible to compile for 8 cores, and then give commands for less cores to use, according to the calculation? Yes, you pick whatever number you want after -N. Running the tests after compiling on more cores and with more ram, is that possible? There is no point increasing the amoun...
by arnfinn
28 Mar 2014, 10:23
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 10654

Re: Making use of al your computers capabilities

If you want to run dalton in parallel (on more than one cpu) you have to compile the code with mpif90 or similar (you have to install OpenMPI or MPICH on your machine if you have not done so already). If you want to compile dalton with mpi you have to do the following ./setup --mpi build-mpi cd buil...
by arnfinn
26 Mar 2014, 13:25
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 54649

Re: Installing Dalton on Ubuntu

If you have your compilers installed (for instance gfortran and gcc), it should be rather straight forward.

Code: Select all

cd dalton
./setup
cd build
make
Please let us know if you are getting any problems or if you need more instructions.
by arnfinn
21 Mar 2014, 12:05
Forum: Running Dalton
Topic: how to get the absorption spectrum
Replies: 5
Views: 11279

Re: how to get the absorption spectrum

I was wrong. You do not have to increase the print level. Is it something like this you get in the end of your output? +-----------------------------------+ | Two-photon absorption summary | +-----------------------------------+ -----------------------------------------------------------------------...
by arnfinn
21 Mar 2014, 11:31
Forum: Running Dalton
Topic: how to get the absorption spectrum
Replies: 5
Views: 11279

Re: how to get the absorption spectrum

Have you tried to increase the print level to 5? For example: **DALTON .RUN RESPONSE .DIRECT **WAVE FUNCTIONS .DFT B3LYP **RESPONSE *QUADRATIC .TWO-PHOTON .ROOTS 5 .PRINT 5 **END OF INPUT Then you will get something like this --------------------------------------------------------------------------...
by arnfinn
06 Mar 2014, 14:39
Forum: Running Dalton
Topic: error exit code 136
Replies: 2
Views: 5321

Re: error exit code 136

Maybe you forgot to delete the scratch directory from an earlier calculation? Try running with

Code: Select all

../dalton -d dft c7h10
where -d will tell dalton to delete scratch before you start the calculation.
by arnfinn
03 Feb 2014, 15:18
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11714

Re: Modifying the Dalton script file with qsub

Personally I am using something like this: #!/bin/bash ################## DALTON2013 JOB-FILE ##################### # #PBS -lnodes=8:ppn=8 #PBS -lwalltime=10:00:00 dal="tpa" mol="water" out="myoutput" tmpdir=/global/work/$USER/$PBS_JOBID/ mkdir -p $tmpdir executable=/home/$USER/dalton/build/dalton w...
by arnfinn
03 Feb 2014, 13:37
Forum: Running Dalton
Topic: ECD calculations
Replies: 1
Views: 3428

Re: ECD calculations

Try add the .DIRECT keyword below .RUN PROPERTIES. Thus: **DALTON INPUT .RUN PROPERTIES .DIRECT **WAVE fUNCTIONS .HF **PROPERTIES .ECD *EXCITA .NEXCIT 3 **END OF DALTON INPUT Then the 2-electron integrals will not be stored on disk, but calculated on the fly. If you run the job in parallel, the DIRE...
by arnfinn
30 Jan 2014, 13:02
Forum: Bug reports
Topic: Basis set label problem
Replies: 2
Views: 9580

Re: Basis set label problem

FYI, this has been fixed in Dalton2013.1:
http://daltonprogram.org/forum/viewtopic.php?f=17&t=100

Thanks for reporting it!
by arnfinn
14 Jan 2014, 21:09
Forum: Installing Dalton
Topic: Testing the installation
Replies: 4
Views: 7121

Re: Testing the installation

Another option, if you want to avoid using too much time, is running only the test cases labelled "short":

Code: Select all

ctest -L short 
by arnfinn
13 Nov 2013, 10:00
Forum: Running Dalton
Topic: Parallel run error
Replies: 12
Views: 14814

Re: Parallel run error

I am not able to reproduce the error you are getting. Can you try to run some test cases in parallel and see if they fail? For instance: export DALTON_NUM_MPI_PROCS=8 ctest -L short Please be aware that running with "-nb" and "-mb", dalton will reserve 15000 MB memory on EACH core, so almost 120 GB ...
by arnfinn
13 Nov 2013, 08:47
Forum: Running Dalton
Topic: Parallel run error
Replies: 12
Views: 14814

Re: Parallel run error

CC is not supposed to work in parallel in Dalton2013.

Maybe you get some speedup if your library is OpenMP parallelized and you run with

Code: Select all

dalton -omp 8 optimize_CCSD_T SnCys
by arnfinn
12 Nov 2013, 20:20
Forum: Installing Dalton
Topic: cmake 2.8 required
Replies: 6
Views: 13441

Re: cmake 2.8 required

According to this page you can install cmake 2.8.10.2 or older on CentOS 5. Have you tried that?
by arnfinn
11 Nov 2013, 09:41
Forum: Running Dalton
Topic: One-, Two- and Three-photon absorption calculation
Replies: 4
Views: 7568

Re: One-, Two- and Three-photon absorption calculation

Here are examples of how to do one-, two-, and three-photon calculations with Dalton at the DFT/CAM-B3LYP level of theory. 1pa: **DALTON .RUN RESPONSE .DIRECT **WAVE FUNCTIONS .DFT CAMB3LYP **RESPONSE *LINEAR .DIPLEN .SINGLE .ROOTS 5 **END OF INPUT 2pa: **DALTON .RUN RESPONSE .DIRECT **WAVE FUNCTION...
by arnfinn
28 Aug 2013, 12:42
Forum: Running Dalton
Topic: READ THIS BEFORE POSTING
Replies: 0
Views: 10998

READ THIS BEFORE POSTING

If you have some sort of difficulties running Dalton and want to post your question(s) in this forum, please search the forum to see if your question has already been answered attach the dalton output file, standard output and standard error to your post, together with your question(s) choose a reas...