Search found 174 matches

by magnus
19 Sep 2019, 07:35
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 11
Views: 131

Re: Dalton 2018 build error

To change the path where the scratch directory is created, you can export DALTON_TMPDIR before you run the tests, e.g.

Code: Select all

export DALTON_TMPDIR=/path/to/scratch
by magnus
12 Sep 2019, 10:19
Forum: Bug reports
Topic: Please file bug reports on GitLab
Replies: 0
Views: 29

Please file bug reports on GitLab

If you found a bug, please file an issue on the Dalton or LSDalton GitLab. If you're not sure if it is a bug, feel free to discuss it first in the relevant foorum section, i.e. either Installing Dalton, Running Dalton, or Running LSDalton.
by magnus
12 Sep 2019, 08:55
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 11
Views: 131

Re: Dalton 2018 build error

Ok, Python 2.7.5 should be fine. The reason I suspect Python is the following error which comes from the Python test script:
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 480: ordinal not in range(128)
Do you get the same message when using Python 3?
by magnus
11 Sep 2019, 07:34
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 11
Views: 131

Re: Dalton 2018 build error

Looks like a Python issue. Perhaps too old version of Python. What does "python --version" say?

Sorry, I didn't mean to imply that there is a problem combining GCC and MKL. It was just an FYI in case it wasn't intentional.
by magnus
10 Sep 2019, 20:45
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 11
Views: 131

Re: Dalton 2018 build error

The warnings are not problematic. At least not in terms of producing a working executable. The fact that all the tests fail is of course a problem. Could you try to run a single test showing also the output, e.g., as follows: ctest -R dft_camb3lyp --output-on-failure and provide the output? Also I n...
by magnus
10 Sep 2019, 10:23
Forum: Running Dalton
Topic: Characterising Excited states in TDDFT Calculation
Replies: 3
Views: 93

Re: Characterising Excited states in TDDFT Calculation

You can increase print level by adding, e.g.: .PRINT 4 under the relevant section in the Dalton input file. I'm not sure what it will give in the *QUADRATIC section, but for excitation energies through the response module, i.e. **RESPONSE & *LINEAR, this will give you orbital contributions and some ...
by magnus
17 Aug 2019, 18:26
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 195

Re: DALTON 2018 on x86_64

Ah yes, that is an oversight. We had some issues with Intel 2015 but that was a long time ago. The documentation is not up to date.
by magnus
16 Aug 2019, 09:50
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 195

Re: DALTON 2018 on x86_64

I've created an issue for this: https://gitlab.com/dalton/dalton/issues/101
by magnus
16 Aug 2019, 09:43
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 195

Re: DALTON 2018 on x86_64

I can reproduce these errors and had to go all the way back to compiler version 15 (specifically tested 15.0.3) which corresponds to 2015 update 3.
by magnus
09 Jul 2019, 13:28
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Did you apply this change:
rob wrote:
17 Apr 2019, 15:54
Hi again, you need to edit this file:

Code: Select all

src/pcm/CMakeLists.txt
and set

Code: Select all

-DENABLE_CXX11_SUPPORT=ON
at line 23. The PCMSolver submodule own CMake system will check whether your compiler really supports C++11 (GCC 6.3.0 is fully compliant) and enable it.
by magnus
09 Jul 2019, 12:10
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Possibly the openmpi-x86_64 module is for GCC but in any case it looks like you also have intel/15.0.0, did you try using that compiler instead of the 15.0.0 version?
by magnus
08 Jul 2019, 19:09
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Most likely there is also an MPI that works with the GCC compilers. Try running "module spider mpi" (or "module spider openmpi" if you're only interested in that implementation of MPI). That should give you a list modules containing the given string.
by magnus
08 Jul 2019, 08:11
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3029

Re: ZMAT and Symmetry

It's because you're using symmetry generators which will apply the specified symmetry operations. Instead remove the generators and let Dalton detect the symmetry.
by magnus
07 Jul 2019, 14:00
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Running "git status" should produce output even if you do not have an internet connection. I've experienced before that it can take a long time on some machines but it should produce some output at some point. This output would be good to have just to be absolutely sure that the code is unchanged. O...
by magnus
05 Jul 2019, 12:58
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Just to be sure, can you run "git status" from your build directory and paste the output here? Also can you run a calculation using the attached input files and attach the output file as well as the output from the terminal? You can run the calculation, e.g., as: /path/to/build/lsdalton -mol h2o.mol...
by magnus
05 Jul 2019, 10:01
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Sure, since you would like to have MPI enabled in the end. The serial compilation is just to check whether or not the failed tests are related to MPI or not.
by magnus
05 Jul 2019, 09:52
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

I'm quite certain that the problem is not related to BLAS/LAPACK, since you used MKL before and there it also failed. The question is whether it is even related to MPI, so one other thing you could try is to compile without MPI (but optionally with OpenMP) and then see if the tests still fail. In th...
by magnus
05 Jul 2019, 09:37
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

[lasc87:~]$ mpif90 --version ifort (IFORT) 14.0.1 20131008 Copyright (C) 1985-2013 Intel Corporation. All rights reserved. [lasc87:~]$ mpirun --version mpirun (Open MPI) 2.1.5 Report bugs to http://www.open-mpi.org/community/help/ [lasc87:~]$ I was hoping it would give more information but apparent...
by magnus
03 Jul 2019, 13:35
Forum: Running Dalton
Topic: Two-photon transition tensor derivatives
Replies: 1
Views: 535

Re: Two-photon transition tensor derivatives

As far as I can see this is not possible to do automatically, neither directly nor through the WALK module.
by magnus
03 Jul 2019, 13:14
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

I tried a different versions of BLAS/LAPACK (3.8.0, the newest one), and got the following error at the very end of the compilation: [100%] Linking Fortran executable lsdalton.x /home/igors/cmake372/bin/cmake -E cmake_link_script CMakeFiles/lsdalton.x.dir/link.txt --verbose=1 /opt/openmpi-2.1.5/bin...
by magnus
03 Jul 2019, 12:57
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

Can you provide the output from the setup? Probably you already mentioned it, but which compiler are you using? Also which version of LSDalton are you compiling? I am using the Intel 14.0.1.20131008 compiler and compiling LSDalton v2018.0 (I cloned the git repository which actually had only this br...
by magnus
03 Jul 2019, 12:46
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

But what about the build finding the boost libraries in their default location? Does it make more sense to "hide" these or set the directories explicitly to null values (as well as trying to force a local boost headers build)? Best regards Pete I'm not sure but in my case boost wasn't detected by c...
by magnus
26 Jun 2019, 11:13
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

I tried using the same setup command and was able to compile and pass the pcm tests, but I think the trick is that no Boost was found which forces use of a custom Boost: -- Could NOT find Boost -- No libraries required, installing headers You may be able to force it by adding -DBUILD_CUSTOM_BOOST=ON...
by magnus
25 Jun 2019, 20:42
Forum: General discussions
Topic: Dalton output format on the Basis Set Exchange
Replies: 1
Views: 1856

Re: Dalton output format on the Basis Set Exchange

Sorry for the late reply and thanks for reaching out! Both Dalton and LSDalton were adjusted a while back to be able to read the EMSLs Dalton format so there shouldn't be any issues. I'm not sure what exactly that note in the manual refers to but I believe it is no longer valid. I've made a pull req...
by magnus
25 Jun 2019, 15:16
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 10228

Re: Compiling LSDalton with PCM Solver

So, where am I now and how to proceed? The errors look quite worrisome, especially for the PCM tests which I am interested in, but also for geometry optimization and Grimme's dispersion correction. EDIT: OK, PCM errors actually seem to be solvable by asking the system administrator to install the m...