Search found 245 matches

by bast
26 Jul 2019, 09:24
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

Cool! Glad it works - I created an issue: https://gitlab.com/dalton/lsdalton/issues/58
by bast
25 Jul 2019, 10:57
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

I tried now with LSDalton and with Python 2 got indeed: Error: Error: Getkw, line 34 in /home/bast/tmp/lsdalton/external/pcmsolver/src/utils/getkw/Getkw.cpp: Open failed: @pcmsolver.inp A bit further up I got: Traceback (most recent call last): File "/home/bast/tmp/lsdalton/build/external/bin/go_pcm...
by bast
25 Jul 2019, 10:38
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

Oops - my bad. Wrong code :-) I will have a look at LSDalton whether I can reproduce it and whether I see something there.
by bast
25 Jul 2019, 09:01
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

dear Pete, in this case Python 2/3 is probably not the problem. I don't think the code explicitly invokes Python 3 - rather that it assumes Python 2. In my case I got this error with Python 3: Traceback (most recent call last): File "/home/bast/tmp/dalton/build/external/pcmsolver/install/bin/pcmsolv...
by bast
24 Jul 2019, 13:24
Forum: Running Dalton
Topic: pbe0 functional
Replies: 3
Views: 1198

Re: pbe0 functional

by bast
24 Jul 2019, 13:22
Forum: Running Dalton
Topic: pbe0 functional
Replies: 3
Views: 1198

Re: pbe0 functional

I am finally working on fixing this. I will report as soon as I am done.
by bast
24 Jul 2019, 13:14
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

I can reproduce the error with Python 3 but the calculation runs fine with Python 2. This error comes from the depths of libgetkw, the library parsing input to the PCMSolver. Unfortunately libgetkw is not really supported anymore. With Roberto and Stig we are in the process of implementing a next ge...
by bast
24 Jul 2019, 11:49
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 3202

Re: Boost/PCMSolver/LSDalton

hi Pete, (I am catching up on this forum after being under water for a long time with other tasks) This error rings a bell. I suspect a problem with copying to scratch disk. I need to run a PCM calc to refresh my memory on how the input file copying was set up and will report back as soon as I know ...
by bast
24 Jul 2019, 11:42
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 7
Views: 1711

Re: MEMGET ERROR

Were you able to clone and build the code in the meantime? Anything I can help with?
by bast
04 May 2018, 09:03
Forum: Installing Dalton
Topic: When Will New Versions of DALTON and LSDALTON Be Released?
Replies: 5
Views: 3741

Re: When Will New Version of DALTON and LSDALTON Be Released?

We plan to release October: https://twitter.com/daltonprogram/statu ... 9858166784

But please also note that you can clone/download the latest development versions any time:
- https://gitlab.com/dalton/dalton
- https://gitlab.com/dalton/lsdalton
by bast
15 Mar 2017, 10:45
Forum: General discussions
Topic: Dalton forum is restored
Replies: 2
Views: 3149

Re: Dalton forum is restored

It seems that we still have troubles with the email notification for new posts.
by bast
15 Mar 2017, 10:26
Forum: General discussions
Topic: Dalton forum is restored
Replies: 2
Views: 3149

Dalton forum is restored

dear all,

as many of you have noticed we had technical issues with the Dalton forum after a migration to another server.
The forum is now restored and you can again post questions and answers.

We apologize for the downtime and the troubles.

best regards,
radovan
by bast
12 Dec 2016, 09:35
Forum: Installing Dalton
Topic: No dalton.x file after compilation without errors
Replies: 5
Views: 4899

Re: No dalton.x file after compilation without errors

Just adding to this that -D ENABLE_CHEMSHELL=ON was designed to be used by the ChemShell code (which then builds Dalton) and not when compiling Dalton directly. When ChemShell builds the code, it needs the Dalton libraries and not the executable.
by bast
15 Nov 2016, 17:07
Forum: Installing Dalton
Topic: Building Dalton on Fedora 24
Replies: 3
Views: 9915

Re: Building Dalton on Fedora 24

[quote="Henrique"] -- Performing Test COMPILER_UNDERSTANDS_FORTRAN03 -- Performing Test COMPILER_UNDERSTANDS_FORTRAN03 - Success -- Performing Test PTR_RESHAPE_WORKS -- Performing Test PTR_RESHAPE_WORKS - Success -- Math lib search order is MKL;ESSL;OPENBLAS;ATLAS;ACML;SYSTEM_NATIVE -- You can selec...
by bast
15 Nov 2016, 17:04
Forum: Installing Dalton
Topic: Building Dalton on Fedora 24
Replies: 3
Views: 9915

Re: Building Dalton on Fedora 24

I have fixed the problem in LSDalton in the development version some time ago like this (the "+" mark added lines): Author: Radovan Bast <bast@users.noreply.github.com> Date: Thu Aug 4 15:43:07 2016 +0200 restore compilation with gcc 6.1.1; fixes #53 diff --git a/src/deccc/rimp2.F90 b/src/deccc/rimp...
by bast
12 Sep 2016, 17:34
Forum: Running Dalton
Topic: Trouble with the 64-bit version of Dalton
Replies: 4
Views: 5571

Re: Trouble with the 64-bit version of Dalton

dear Marcin, the probably best thing you can do at this moment is to try to create a test case which demonstrates the problem. when doing this, please reduce the system to the minimum possible (while still demonstrating the problem). this not only speeds up and simplifies debugging, it often isolate...
by bast
31 Aug 2016, 06:48
Forum: Running Dalton
Topic: How to calculate NICS with Dalton?
Replies: 4
Views: 5465

Re: How to calculate NICS with Dalton?

thanks to Pete for this comment - ATOMBASIS and "Basis=pointcharge" is even better (I did not know about Basis=pointcharge) than typing exponents and contractions explicitly. Please follow his advice.
radovan
by bast
31 Aug 2016, 06:39
Forum: Running Dalton
Topic: How to calculate NICS with Dalton?
Replies: 4
Views: 5465

Re: How to calculate NICS with Dalton?

dear Walter, nice to see you on this forum :-) I think that Dalton can do it - although I never tried. And the strategy is precisely as you describe, place a nuclear center without charge and without a basis at the point of interest. The reason why it fails for you is that the basis set format that ...
by bast
14 Aug 2016, 20:22
Forum: Installing Dalton
Topic: Dalton2015-make compilation error
Replies: 3
Views: 5425

Re: Dalton2015-make compilation error

dear Bruno, I recommend to first try to compile a C++ hello world program, e.g.: http://groups.engin.umd.umich.edu/CIS/course.des/cis400/cpp/hworld.html Save it to a file (hello.cpp) and try to compile it with: $ icpc hello.cpp does that work? I suspect that this will fail and then you can debug thi...
by bast
16 Jun 2016, 08:51
Forum: Feature suggestions
Topic: Condensed Fukui Function, Reactivity Index
Replies: 6
Views: 23777

Re: Condensed Fukui Function, Reactivity Index

dear Ariel,
thank you for the suggestion. We value these suggestions and this is why we have this forum section.
best regards,
radovan
by bast
16 May 2016, 10:51
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 8856

Re: DALTON with OpenACC directive

Dear Ankit, Adding valid OpenACC directives should be understood by the compiler provided you turn the CMake variable on. Please note that to avoid confusion I have removed the compiler flags in future releases of Dalton so if you port your code to a later version of Dalton it might stop working. Bu...
by bast
15 May 2016, 12:55
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 8856

Re: DALTON with OpenACC directive

dear Ankit, currently there are no OpenACC directives in Dalton. The CMake variable is a leftover from the Dalton/LSDalton development code repository split. LSDalton can do OpenACC - however I am not sure this functionality has been released yet. I will now remove the leftover code from Dalton repo...
by bast
11 May 2016, 20:42
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10089

Re: DALTON-2015.0 running tests failed

i recommend to use DALTON_LAUNCHER (in your example the only difference will be 2 vs. 8 MPI tasks). DALTON_LAUNCHER is more general. i think sooner or later we will retire DALTON_NUM_MPI_PROCS. until then you can achieve the same with either. the reason why DALTON_LAUNCHER is more general is that th...
by bast
11 May 2016, 14:11
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 9
Views: 11720

Re: Wrong number of electrons in DFTINT

Interesting, for me it failed with GNU 6.1.1.
by bast
11 May 2016, 13:27
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 9
Views: 11720

Re: Wrong number of electrons in DFTINT

Just to narrow it down I can reproduce the problem with a default 32-bit integer sequential build. In other words I think this is a bug.