Search found 249 matches

by bast
15 May 2016, 12:55
Forum: Installing Dalton
Topic: DALTON with OpenACC directive
Replies: 7
Views: 12108

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: 13548

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: 10
Views: 14610

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: 10
Views: 14610

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.
by bast
10 May 2016, 08:14
Forum: Running Dalton
Topic: Excited states permanent dipole moment
Replies: 14
Views: 18867

Re: Excited states permanent dipole moment

Dear Olav, Although my supercomputing centre provides Dalton, there are no test files where they should be. Could you or anyone else be so kind to post proper input here, please? Best regards, Dawid dear Dawid, here is the test case posted unedited: **DALTON INPUT .RUN RESPONS **WAVE FUNCTIONS .HF ...
by bast
05 May 2016, 17:43
Forum: Installing Dalton
Topic: make and make test
Replies: 23
Views: 28495

Re: make and make test

dear Luis,
it's good that you got it debugged.
And please open a new thread for a new problem.
This is because when 2PA experts
see the subject "make and make test" they may click "delete"
and vice versa.
thank you,
radovan
by bast
04 May 2016, 10:36
Forum: Running Dalton
Topic: NUCPRO Nuclei too close ERROR
Replies: 12
Views: 15973

Re: NUCPRO Nuclei too close ERROR

dear Matt,
thanks for sharing the solution - good catch.
radovan
by bast
02 May 2016, 16:04
Forum: Installing Dalton
Topic: make and make test
Replies: 23
Views: 28495

Re: make and make test

To me the error looks like you are testing a sequential binary launched with mpirun (probably you have incorrectly exported DALTON_LAUNCHER). It looks like several sequential jobs are launched in parallel and they step on each other's toes and one process deletes/overwrites a file and the other proc...
by bast
02 May 2016, 08:11
Forum: Installing Dalton
Topic: make and make test
Replies: 23
Views: 28495

Re: make and make test

Please have a look at build/Testing/Temporary/LastTest.log and search for "failed". I suspect all tests fail for the same reason. Please post here the error message.
by bast
19 Feb 2016, 12:34
Forum: Installing Dalton
Topic: lsdalton 2016.0, make install failed
Replies: 6
Views: 12313

Re: lsdalton 2016.0, make install failed

I can now see that this problem has been fixed in the development repo but possibly not
released yet. However it still installs into "dalton" which probably should be changed to "lsdalton".
by bast
19 Feb 2016, 12:03
Forum: Running Dalton
Topic: parallel run
Replies: 2
Views: 4269

Re: parallel run

It's great that you solved it. Thanks for sharing the solution.
by bast
22 Jan 2016, 12:39
Forum: Installing Dalton
Topic: lsdalton 2016.0, make install failed
Replies: 6
Views: 12313

Re: lsdalton 2016.0, make install failed

dear Lois,
I will look at it. It is likely broken but should be easy to fix.
radovan
by bast
21 Nov 2015, 11:10
Forum: Running Dalton
Topic: Commands for execution
Replies: 1
Views: 3832

Re: Commands for execution

dear Saisudhakar, have you consulted the manual? And if yes, please indicate which aspect is not clear.
radovan
by bast
17 Nov 2015, 10:06
Forum: Installing Dalton
Topic: problem in make
Replies: 5
Views: 9610

Re: problem in make

saisudhakar wrote:I have the same problem as like John. So used make VERBOSE=1 command as mentioned by Radovan. Observed error as reported by John. It is not clear to me. What to do next? Help would be grateful for me.


Thanking you
Saisudhakar
what are the last few lines that you see when the compilation stops?
by bast
13 Nov 2015, 09:15
Forum: Installing Dalton
Topic: cmake 2.8 required
Replies: 6
Views: 13685

Re: cmake 2.8 required

saisudhakar wrote:I am also trying to install DALTON on our centOS 5 linux system. It is asking CMake2.8. Now I have CMake 2.6.4. How to get the CMake2.8 or higher version ?
please have a look here:
http://dalton-installation.readthedocs. ... or-too-old
by bast
29 Oct 2015, 09:35
Forum: General discussions
Topic: Check running status or run queue
Replies: 6
Views: 9806

Re: Check running status or run queue

Two ideas: you follow the output with "tail -f your_output.out",
or you set up a script which launches dalton and sends you an email
once it has finished. There are many solutions but they are all
in the Linux territory and not in the Dalton territory.
by bast
28 Oct 2015, 09:43
Forum: General discussions
Topic: Check running status or run queue
Replies: 6
Views: 9806

Re: Check running status or run queue

Hi all, Is it possible to check the running status of calculation jobs submitted (like whether they are stopped or still running ) and check job queue by some script etc.. ? (new to Dalton ) Ankit dear Ankit, most probably yes. But this is not a problem/question directly related to Dalton. This is ...
by bast
15 Oct 2015, 11:55
Forum: Installing Dalton
Topic: MAC OS X EI Capitan Supports Dalton 2015.1 Compilation
Replies: 4
Views: 9496

Re: MAC OS X EI Capitan Supports Dalton 2015.1 Compilation

The compilation of Dalton2015.1 on Version 10.11 of MAC OS X EI Capitan has been successful with Cmake 3.3.2, mpich2 3.1.4_1 and Fortran 4.9.2 installed, and all the tests, by ctest -j4 with the default parameters, except the failure of 160 - rsp_soppapolarsymm and timeout of 426 - cc3r12_n2_sym_ex...
by bast
12 Oct 2015, 08:47
Forum: Installing Dalton
Topic: problem in make
Replies: 5
Views: 9610

Re: problem in make

dear John,
great. glad it worked.
best wishes,
radovan
by bast
11 Oct 2015, 18:27
Forum: Installing Dalton
Topic: problem in make
Replies: 5
Views: 9610

Re: problem in make

dear John, one possible way out is to lower optimization for that particular file. and the way i would do it is this: 1) compile with "make VERBOSE=1" 2) at some point compilation stops with the error that you have reported 3) copy paste the compilation command for that one file and change -O3 to -O...
by bast
04 Oct 2015, 21:39
Forum: Feature suggestions
Topic: Are there interest in the GUI?
Replies: 1
Views: 10544

Re: Are there interest in the GUI?

dear Alexei,
if this is interesting for you then go for it.
typically if it is interesting for you it is also interesting
for other people.
good luck!
radovan
by bast
03 Oct 2015, 11:52
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 50479

Re: Windows 10

I agree that distributing binaries would be nice. It's something I would like to do or help with one day but also this takes some spare time. Until then, please let's be nice to each other. We are all trying to do our best here and I confirm that most if not all developers get no salary directly rel...
by bast
03 Oct 2015, 10:54
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 50479

Re: Windows 10

thanks James for very useful information!
by bast
01 Oct 2015, 20:13
Forum: Installing Dalton
Topic: Windows 10
Replies: 25
Views: 50479

Re: Windows 10

Since the site claims that Dalton supports Windows, I would like to ask what compiler use developers? Can they provide a binary file? our current support for Windows is limited due to the fact that we support the code mostly in our free time and due to the fact that probably 0% of the developers de...
by bast
09 Sep 2015, 10:41
Forum: Running Dalton
Topic: MPI parallelization of cubic response?
Replies: 1
Views: 3874

Re: MPI parallelization of cubic response?

sorry that i am not answering your actual question but
my information about this specific problem on this specific machine
is that it was submitted in a way that did not use all available cores
so independently of the parallelization of the code this was not
Dalton's "fault".