Search found 165 matches

by magnus
09 Jul 2019, 13:28
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

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: 4349

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: 4349

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: 2
Views: 895

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: 4349

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: 4349

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: 4349

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: 4349

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: 4349

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: 187

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: 4349

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: 4349

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: 4349

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: 4349

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: 620

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: 4349

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...
by magnus
25 Jun 2019, 14:57
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

Hi Pete, Perhaps it will work if you follow Roberto's suggestion quoted below. At least that did the trick for me on Fedora 30. Hi again, you need to edit this file: src/pcm/CMakeLists.txt and set -DENABLE_CXX11_SUPPORT=ON at line 23. The PCMSolver submodule own CMake system will check whether your ...
by magnus
19 Jun 2019, 08:09
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

3) asked about another installation problem, on a machine belonging to a computational cluster with a moderately outdated system. This is where I got problems with make install and then proceeded with some wacky moves (with symlinking and copying things from other installations, both of Dalton and ...
by magnus
19 Jun 2019, 08:02
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

4) On the machine mentioned in 1) and 2), my only problems right now are with DEC things and linsca energy (tha last one just says there is some error in Unicode and ASCII usage by some Python script in the installation). I am somewhat interested in using DEC, but it is not crucial for me. PCM is t...
by magnus
18 Jun 2019, 10:43
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

Regarding the testing. First of all note that the DEC functionality is disabled by default. Possibly because some tests are failing. If you don't this functionality then just leave it disabled. In any case, the timeouts may be related to the number of threads being set to the default on your system ...
by magnus
12 Jun 2019, 08:12
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

Ah yeah sorry I should have told you to keep the "--output-on-failure" option. I'm not sure about the linsca_energy but the failing dectests are most likely related to the fact that these tests require a certain number of MPI processes. If you run, e.g., "ctest --output-on-failure -R dectests/decmp2...
by magnus
08 Jun 2019, 13:49
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 4349

Re: Compiling LSDalton with PCM Solver

I'm not sure about the install part. It may very well be broken. To run the testset, it is not necessary to copy files or anything else. Just running 'ctest' from the build directory should be enough, after a successful make. Perhaps try to simply run "ctest" without the options.
by magnus
05 Jun 2019, 10:50
Forum: Running Dalton
Topic: No output file
Replies: 3
Views: 338

Re: No output file

Also note that it is given as memory per MPI process, so that "mpirun -np 32" combined with "dalton -gb 2" will use 32*2 gb in total.
by magnus
03 Jun 2019, 17:38
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 6
Views: 474

Re: MEMGET ERROR

There was a major Google Cloud outage that affected GitLab among many others, so perhaps that is why it failed. Can you try again?
by magnus
28 May 2019, 21:41
Forum: Running Dalton
Topic: VCD and ECD examples for Dalton 2018?
Replies: 1
Views: 208

Re: VCD and ECD examples for Dalton 2018?

The manual has a VCD and ECD section, 10.2 and 10.3, respectively. In addition you can take a look at the test cases. Most likely there will be examples there that you can use as a starting point.