Search found 249 matches

by bast
01 Aug 2015, 12:51
Forum: Installing Dalton
Topic: static mkl compiling options
Replies: 4
Views: 9280

Re: static mkl compiling options

dear Juan, please try whether manually specifying the link line
worked for you. alternatively use --explicit-libs.
if this solves the problem we can also look how to do it nicer within
the cmake code.
radovan
by bast
01 Aug 2015, 12:50
Forum: Running Dalton
Topic: P212121
Replies: 5
Views: 7705

Re: P212121

dear Alvicler, for a molecule of this size you probably want to check out LSDalton.
the Dalton code will try to automatically detect highest supported symmetry
so you don't have to specify it explicitly.
radovan
by bast
29 Jul 2015, 12:56
Forum: Feature suggestions
Topic: General considerations on printing of results
Replies: 6
Views: 12281

Re: General considerations on printing of results

dear Pete, just a quick clarification on my point about JSON/XML: i am not suggesting that the user should be presented with output in JSON format. i don't enjoy reading any of those formats myself and much prefer the good old plain text. it's just that JSON/XML can easily be mapped to data used in ...
by bast
29 Jul 2015, 09:40
Forum: Feature suggestions
Topic: General considerations on printing of results
Replies: 6
Views: 12281

Re: General considerations on printing of results

hi, in my understanding grep-ability is computer-friendliness. human-friendliness is grep-ability for the human eye and the human eye may not be happy about very long lines repeating something that could be stated once above the block of numbers. this is easy to parse for the human eye but of course...
by bast
24 Jul 2015, 15:04
Forum: Installing Dalton
Topic: Dalton 2015.0 compilation fails on MAC OS X 10.10.2
Replies: 21
Views: 27922

Re: Dalton 2015.0 compilation fails on MAC OS 10.10.2

xiongyan21 wrote:
keyares wrote:
xiongyan21 wrote:On my computer, all the tests except rsp_soppapolarsymm(test 129) can pass. Some parameter should be changed for this test in order to make it pass.
If you turn int64 on, 129 can also pass.

How to turn int64 on?
$ ./setup --int64
see also:
$ ./setup -h
by bast
21 Jul 2015, 20:04
Forum: Installing Dalton
Topic: static mkl compiling options
Replies: 4
Views: 9280

Re: static mkl compiling options

good suggestion to edit the link line directly. this is a good workaround until we have a better solution. so one thing you can always do is this: cd build cat CMakeFiles/dalton.x.dir/link.txt # inspect link line vi CMakeFiles/dalton.x.dir/link.txt # edit it `cat CMakeFiles/dalton.x.dir/link.txt` # ...
by bast
21 Jul 2015, 19:04
Forum: Installing Dalton
Topic: static mkl compiling options
Replies: 4
Views: 9280

Re: static mkl compiling options

dear Juan,
i think that should be possible with some minor hacking.
i will look at it ASAP and write you about my findings.
best greetings,
radovan
by bast
21 Jul 2015, 15:22
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 11388

Re: DALTON-2015.1 Compilation Error

ok then the problem is a buggy cmake version.
if you get the latest release candidate or the last stable
version it should work. see also:
http://daltonprogram.org/forum/viewtopic.php?f=8&t=604
http://daltonprogram.org/forum/viewtopic.php?f=8&t=611
by bast
21 Jul 2015, 09:23
Forum: Running Dalton
Topic: What is the default radial grid for DFT in DALTON?
Replies: 1
Views: 4323

Re: What is the default radial grid for DFT in DALTON?

dear Roberto, this is the radial grid in DIRAC and AFAIK also the default in Dalton (i think there are several options within Dalton): http://dx.doi.org/10.1007/s002140100263 the radial grid is basis dependent so the number of points not only depends on the parameter but also on the basis set range ...
by bast
21 Jul 2015, 08:30
Forum: Installing Dalton
Topic: DALTON-2015.1 Compilation Error
Replies: 6
Views: 11388

Re: DALTON-2015.1 Compilation Error

please indicate your compiler, compiler version, and cmake version.
thank you,
radovan
by bast
20 Jul 2015, 13:05
Forum: Announcements
Topic: 2015.1 patch
Replies: 0
Views: 8781

2015.1 patch

Dear Dalton users, today we have released few fixes and updates as the 2015.1 patch (changes are listed below). The 2015.1 source tarball is available under http://daltonprogram.org/dalton2015_download/ Best regards, Radovan Bast Common - Added ANO-RCC basis set. DALTON - Update PElib (v.1.2.3): Wor...
by bast
17 Jul 2015, 12:40
Forum: Installing Dalton
Topic: Can't open modile file --- Dalton 2015
Replies: 1
Views: 6279

Re: Can't open modile file --- Dalton 2015

please check this thread:
http://daltonprogram.org/forum/viewtopic.php?f=8&t=604
in other words i think you got the buggy CMake version.
the problem is fixed in the meantime so if you take CMake 3.3.0-rc4
(or the last stable CMake release) it should be fine.
by bast
14 Jul 2015, 08:16
Forum: Feature suggestions
Topic: Proper printing of two-photon tensors
Replies: 8
Views: 13305

Re: Proper printing of two-photon tensors

hi, I was surprised to read that you (Daniel) were worried whether such a contribution was welcome. In my opinion every tested and documented contribution which makes the code better [*] is welcome - whether the contribution originates from a core developer or a collaborator or a user or computing c...
by bast
06 Jul 2015, 16:08
Forum: Installing Dalton
Topic: Compilation error on Linux x86-64 with gfortran
Replies: 5
Views: 11107

Re: Compilation error on Linux x86-64 with gfortran

This was indeed a bug and is now fixed in CMake:
https://github.com/Kitware/CMake/commit ... 7dd24137e2
If it passes nightly testing it will be merged to 'release' for 3.3.
Thanks again for reporting this! Thanks also to Brad King (Kitware) for the bugfix.
by bast
02 Jul 2015, 08:40
Forum: Installing Dalton
Topic: Compilation error on Linux x86-64 with gfortran
Replies: 5
Views: 11107

Re: Compilation error on Linux x86-64 with gfortran

I can reproduce this with CMake 3.3.0 RC3 where Fortran module dependency scanning in combination with preprocessing seems broken (it looks like CMake scans first and pre(post)processes then). I will try to create a small test case and submit this to CMake. We could work around this on the Dalton si...
by bast
01 Jul 2015, 17:13
Forum: Installing Dalton
Topic: Compilation error on Linux x86-64 with gfortran
Replies: 5
Views: 11107

Re: Compilation error on Linux x86-64 with gfortran

dear James,
thanks for the confirmation.
could also be a problem with preprocessing in the dependency scanner.
i will test it out with latest CMake and in case i hit the same problem,
it's time for me to submit an issue to the CMake repo.
radovan
by bast
01 Jul 2015, 09:01
Forum: Installing Dalton
Topic: Compilation error on Linux x86-64 with gfortran
Replies: 5
Views: 11107

Re: Compilation error on Linux x86-64 with gfortran

dear James, i think that there is no problem with your MPI installation. what cmake version are you using (cmake --version)? my feeling is that the cmake dependency scanner gets confused with ", only: &" and tries to build rma_windows.F90 before building the one_sided_communication_wrappers module. ...
by bast
26 Jun 2015, 08:49
Forum: Running Dalton
Topic: Scratch Delete
Replies: 3
Views: 5070

Re: Scratch Delete

adding to this, there is also some info here:
http://dalton-installation.readthedocs. ... ratch.html

it is highly recommended that you export DALTON_TMPDIR and then
you have full control over where the scratch directory is (provided
you use the "dalton" script).
by bast
24 Jun 2015, 18:06
Forum: Running Dalton
Topic: DFT vibrational analysis with symmetry
Replies: 2
Views: 4488

Re: DFT vibrational analysis with symmetry

it means that the DFT analytic Hessian cannot handle symmetry.
IMO the way out would be to specify a structure optimization algorithm
which does not explicitly compute the Hessian.
the other trivial option is to remove symmetry but this would
be a waste.
by bast
24 Jun 2015, 18:04
Forum: Running Dalton
Topic: Magnetic properties using uncontracted basis sets
Replies: 14
Views: 14666

Re: Magnetic properties using uncontracted basis sets

for the uncontracting, see .UNCONT in the manual page 210.
for the magnetizability, see for instance .MAGNET keyword, page 308.
by bast
22 Jun 2015, 08:06
Forum: Running Dalton
Topic: no calculation!
Replies: 2
Views: 4124

Re: no calculation!

please also report what you see (any stdout or stderr?). the other tip is to post code examples between code tags (click full editor) which preserves spaces. pasting them directly into the normal editor does not preserve spaces. this means that now if i wanted to know what error you have seen i woul...
by bast
21 Jun 2015, 13:00
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 11801

Re: Error in GRID_DISERR in dft_grid.F

this is strange: "/home/afca/ara-testes/benzene/DFT/.mol does not exist or is not readable".
why is the dalton script trying to open ".mol"? what is the name of your molecule file
and how did you launch the calculation?
by bast
21 Jun 2015, 09:47
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 11801

Re: Error in GRID_DISERR in dft_grid.F

hi, two recommendations from my side: i would personally stay away from --int64 until the moment when there is absolutely no other way and then as Pete wrote many times one has to have full control over the entire software/library stack. it is typically extremely rare that you really need --int64. t...
by bast
19 Jun 2015, 08:32
Forum: Installing Dalton
Topic: Failure of 12 tests for Dalton installation with intel
Replies: 1
Views: 6005

Re: Failure of 12 tests for Dalton installation with intel

dear Evgeniy, some tests can fail on certain compilers. and although we try hard, it is almost impossible to assure that all tests pass on all archs/compilers for a code of this size. anyway - i would do two things now: you can check why the tests failed [*] or you can focus on the tests that cover ...
by bast
19 Jun 2015, 08:24
Forum: Running Dalton
Topic: OMP and MPI tricks
Replies: 4
Views: 7398

Re: OMP and MPI tricks

dear Leopoldo, to my knowledge there is no explicit OMP parallelization in the Dalton code - in contrast to the LSDalton code. Dalton can implicitly benefit from shared memory parallelization via threaded MKL. if you run SCF in Dalton you will probably be better off running MPI and not using all cor...