Search found 226 matches

by magnus
18 May 2020, 18:45
Forum: Running Dalton
Topic: Print Darwin and Mass-velocity corrections for single point run
Replies: 2
Views: 315

Re: Print Darwin and Mass-velocity corrections for single point run

Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.
by magnus
01 May 2020, 15:19
Forum: General discussions
Topic: How to compute phosphorescence rates
Replies: 2
Views: 1384

Re: How to compute phosphorescence rates

I'm don't know if such a tutorial exists. Also I cannot help you with the choice of best method. I'd recommend that you do a literature search for that. With respect to the input, you need a structure like this (where of course the ... in the wavefunction part has to be changed to something reasonab...
by magnus
11 Apr 2020, 10:47
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 1592

Re: Test Failures after Building Dalton 2020

I would say that your build is ok. The benchmark tests time out, and the one that doesn't time out, runs out of memory. Also those tests have not been maintained and therefore may not be up-to-date with recent modifications of the output etc. The other two tests are probably failing due to Python 2 ...
by magnus
10 Apr 2020, 10:28
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 1592

Re: Test Failures after Building Dalton 2020

Dalton2020 has not been released yet so expect issues like this. I would recommend that you do not use it for production calculations.
by magnus
08 Apr 2020, 10:58
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 1053

Re: MEMCHK ERROR

Actually that looks weird. It looks like the launch script is from a really old version of Dalton.
by magnus
08 Apr 2020, 10:25
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 1053

Re: MEMCHK ERROR

I noticed that you're using a development version. This is not recommended for production calculations.
by magnus
08 Apr 2020, 10:22
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 1053

Re: MEMCHK ERROR

Give Dalton more memory by using the "-mb" or "-gb" option which is memory in MB or GB, respectively. For example:

Code: Select all

dalton -gb 2 -mol ScB3_631gdp_optim.mol -dal ScB3_optvib_c2v_cas44.dal
by magnus
29 Mar 2020, 19:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 13243

Re: Which test illustrates SHG calculation in Dalton

Then what exactly are you interested in? What is the point of your posts? This is a Dalton support forum so please stop posting unless you want support.
by magnus
06 Mar 2020, 11:16
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 13243

Re: Which test illustrates SHG calculation in Dalton

Polarizable embedding is a QM/MM type embedding so it requires that you explicitly include statistical sampling of structures, e.g., through molecular dynamics. I recommend this tutorial paper if you're interested: https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25717 Of course the easy way to ...
by magnus
03 Mar 2020, 16:10
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 1976

Re: Dalton aborts w/ segfault for ANY calculations

I'm very sorry! I didn't notice until now that you had replied :oops: This segfault is really puzzling. It seems that it doesn't even complete the printing of author names. This is on Ubuntu, right? Which version is it? The only next step I can think of is to try again in debug mode to see if that t...
by magnus
03 Mar 2020, 06:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 13243

Re: Which test illustrates SHG calculation in Dalton

The error message tells you what is wrong:
STOP ERROR: potential input file not found
It's because you took the dal file from a polarizable embedding test which requires a potential input file. Removing the ".PEQM" keyword will disable polarizable embedding.
by magnus
28 Feb 2020, 15:11
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 1976

Re: Dalton aborts w/ segfault for ANY calculations

Yes, that is normal. Can you either attach the DALTON.OUT file from the scratch directory, or run the calculation again as follows: /path/to/dalton/build/dalton -dal energy_symm.dal -mol H2O_cc-pVDZ.mol -o test.out and attach the test.out file. The "-o [filename]" option redirects the output from Da...
by magnus
27 Feb 2020, 23:28
Forum: Running Dalton
Topic: Transition moments with CCQR2R
Replies: 2
Views: 2691

Re: Transition moments with CCQR2R

From https://doi.org/10.1063/1.475671 it looks like the first value is the transition strength element defined as S_XY^if = 1/2*(<i|X|f><f|Y|i> + <i|Y|f><f|X|i>) and from the code I can see that the second value in parentheses is the square root of S_XY^if if it is positive and minus the square root...
by magnus
27 Feb 2020, 23:00
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 1976

Re: Dalton aborts w/ segfault for ANY calculations

Thanks. This looks ok. Sorry, I only now noticed that you're using the development version. Can you try to check out a released version to see if you still have problems? You can do this by following these steps (from the root of the Dalton distribution): git checkout Dalton2018.2 git submodule upda...
by magnus
27 Feb 2020, 20:04
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 1976

Re: Dalton aborts w/ segfault for ANY calculations

Can you provide some details about your compilation, e.g. the output from the setup step?
by magnus
19 Feb 2020, 20:32
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

That could be because of a discrepancy between the compiler used to compile OpenMPI and the compiler used here. What is the output you get from "mpif90 --version"? You could try:

Code: Select all

./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx | tee setup.out
by magnus
19 Feb 2020, 15:54
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Great! Except I just realized that the "--mkl" option will not work since this is intended only for Intel compilers. So you'll need to either let CMake find suitable math libraries and hopefully it will find the MKL. Otherwise, you may need to set MATH_ROOT to point to the MKL installation directory...
by magnus
19 Feb 2020, 15:42
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Ok, sounds like you just need to export the environment variables. For OpenMPI when installed through dnf, e.g., on Fedora, then you need to load it by running "module load mpi/openmpi-x86_64" before running the Dalton setup script.
by magnus
19 Feb 2020, 11:19
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Btw. the failed "benchmark_*" tests are ok since they just timeout. These tests are skipped if you run "ctest -L dalton". The last one is most likely also ok.
by magnus
19 Feb 2020, 11:18
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Ok, so the problem is that there are no MPI compiler wrappers available on your machine (at least not that the build system can find). Do you know that they are installed on your system?
by magnus
19 Feb 2020, 09:37
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Don't worry about asking for help on the forum. That's why it is here :) I recommend that you try: ./setup --mpi --mkl=sequential cd build make This will let the build system find the compilers and allow you to use MKL together with MPI. The output from the setup step will let you know which compile...
by magnus
17 Feb 2020, 20:53
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Yes, compile with MPI. To do this add the "--mpi" option when you run the setup script. Note, however, that the coupled cluster code will not be able to use MPI.
by magnus
14 Feb 2020, 21:15
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Glad I could help! Yes, we unfortunately have some outdated information in some places that we would like to update, but since this is mostly volunteer work, it is sometimes difficult to find time. Can I ask which instructions you used originally?
by magnus
14 Feb 2020, 09:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 40
Views: 13243

Re: Which test illustrates SHG calculation in Dalton

For SCF and MCSCF there is rsp_2ndharm and I suggest that you also take a look at section 30.1.4 in the manual. For CC there is cc_rsp_betafreq and cc_rsp_betafreq2, and the relevant section in the manual is 32.4.
by magnus
13 Feb 2020, 22:18
Forum: Installing Dalton
Topic: gen1int and CMakeLists.txt.
Replies: 17
Views: 7794

Re: gen1int and CMakeLists.txt.

Unfortunately, downloading the source code from the GitLab repository does not work (hopefully this will change for the next release). Instead you need to clone it using git. The following commands should work: git clone --recursive https://gitlab.com/dalton/dalton.git cd dalton git checkout Dalton2...