Search found 249 matches
- 01 Oct 2019, 10:28
- Forum: Installing Dalton
- Topic: Dalton 2018 build error
- Replies: 14
- Views: 8877
Re: Dalton 2018 build error
Super! Glad it works now.
- 15 Sep 2019, 16:53
- Forum: Installing Dalton
- Topic: Dalton 2018 build error
- Replies: 14
- Views: 8877
Re: Dalton 2018 build error
It is possible that this is the same problem: not being able to create the temporary directory. It can be that /scratch does not exist or that you do not have permissions to write to it.
- 15 Sep 2019, 16:13
- Forum: Installing Dalton
- Topic: Dalton 2018 build error
- Replies: 14
- Views: 8877
Re: Dalton 2018 build error
And are able/allowed to create it manually?
I would expect that no.
Code: Select all
mkdir -p /scratch/DALTON_scratch_phd668
- 13 Sep 2019, 15:37
- Forum: Installing Dalton
- Topic: Dalton 2018 build error
- Replies: 14
- Views: 8877
Re: Dalton 2018 build error
I just tried to reproduce this with Python 2 and could not. I suspect that what we see is a side effect of another problem. I recommend that you try to run this example directly like so: $ cd DALTON/test/dft_camb3lyp/ $ ./test -b ../../../build Then please look at the output dft_camb3lyp_H_aug-cc-pV...
- 26 Jul 2019, 09:24
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
Re: Boost/PCMSolver/LSDalton
Cool! Glad it works - I created an issue: https://gitlab.com/dalton/lsdalton/issues/58
- 25 Jul 2019, 10:57
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
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...
- 25 Jul 2019, 10:38
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
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.

- 25 Jul 2019, 09:01
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
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...
- 24 Jul 2019, 13:24
- Forum: Running Dalton
- Topic: pbe0 functional
- Replies: 5
- Views: 5312
- 24 Jul 2019, 13:22
- Forum: Running Dalton
- Topic: pbe0 functional
- Replies: 5
- Views: 5312
Re: pbe0 functional
I am finally working on fixing this. I will report as soon as I am done.
- 24 Jul 2019, 13:14
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
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...
- 24 Jul 2019, 11:49
- Forum: Installing Dalton
- Topic: Boost/PCMSolver/LSDalton
- Replies: 10
- Views: 11524
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 ...
- 24 Jul 2019, 11:42
- Forum: Running Dalton
- Topic: MEMGET ERROR
- Replies: 17
- Views: 11194
Re: MEMGET ERROR
Were you able to clone and build the code in the meantime? Anything I can help with?
- 04 May 2018, 09:03
- Forum: Installing Dalton
- Topic: When Will New Versions of DALTON and LSDALTON Be Released?
- Replies: 5
- Views: 7408
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
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
- 15 Mar 2017, 10:45
- Forum: General discussions
- Topic: Dalton forum is restored
- Replies: 2
- Views: 6244
Re: Dalton forum is restored
It seems that we still have troubles with the email notification for new posts.
- 15 Mar 2017, 10:26
- Forum: General discussions
- Topic: Dalton forum is restored
- Replies: 2
- Views: 6244
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
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
- 12 Dec 2016, 09:35
- Forum: Installing Dalton
- Topic: No dalton.x file after compilation without errors
- Replies: 5
- Views: 8616
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.
- 15 Nov 2016, 17:07
- Forum: Installing Dalton
- Topic: Building Dalton on Fedora 24
- Replies: 3
- Views: 13112
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...
- 15 Nov 2016, 17:04
- Forum: Installing Dalton
- Topic: Building Dalton on Fedora 24
- Replies: 3
- Views: 13112
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...
- 12 Sep 2016, 17:34
- Forum: Running Dalton
- Topic: Trouble with the 64-bit version of Dalton
- Replies: 4
- Views: 8134
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...
- 31 Aug 2016, 06:48
- Forum: Running Dalton
- Topic: How to calculate NICS with Dalton?
- Replies: 4
- Views: 8398
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
radovan
- 31 Aug 2016, 06:39
- Forum: Running Dalton
- Topic: How to calculate NICS with Dalton?
- Replies: 4
- Views: 8398
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 ...
- 14 Aug 2016, 20:22
- Forum: Installing Dalton
- Topic: Dalton2015-make compilation error
- Replies: 3
- Views: 8416
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...
- 16 Jun 2016, 08:51
- Forum: Feature suggestions
- Topic: Condensed Fukui Function, Reactivity Index
- Replies: 6
- Views: 28102
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
thank you for the suggestion. We value these suggestions and this is why we have this forum section.
best regards,
radovan
- 16 May 2016, 10:51
- Forum: Installing Dalton
- Topic: DALTON with OpenACC directive
- Replies: 7
- Views: 12978
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...