Search found 249 matches

by bast
16 Apr 2014, 21:26
Forum: Installing Dalton
Topic: Error during Installation of DALTON 2013.2 on fedora
Replies: 10
Views: 14936

Re: Error during Installation of DALTON 2013.2 on fedora

first please try this:

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man stdio.h
if you see nothing, you probably need this:

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sudo yum install glibc-headers
by bast
14 Apr 2014, 10:57
Forum: Running Dalton
Topic: quadratic response for high-spin species, inclusion of .mol
Replies: 1
Views: 4353

Re: quadratic response for high-spin species

dear Massimiliano,
please also post the mol file. if this is a Dalton 2013 calculation,
then it is sufficient to post the output since it echoes both
dal and mol files.
thanks,
radovan
by bast
11 Apr 2014, 13:55
Forum: Running Dalton
Topic: Error: MXCENT exceed in CNTINP
Replies: 8
Views: 8616

Re: Error: MXCENT exceed in CNTINP

ok you need to either "make dalton.x" or "make".
if you type "make dalton" you rebuild everything except
the binary dalton.x.
by bast
11 Apr 2014, 09:37
Forum: Running Dalton
Topic: Error: MXCENT exceed in CNTINP
Replies: 8
Views: 8616

Re: Error: MXCENT exceed in CNTINP

hi, i just tested this (a test case with 210 atoms, same crash) and after increasing MXCENT works fine. how did you rebuild? also commenting on Pete's comment: the "make depend" is not needed anymore. this used to be required before we switched to CMake. all i did now was to edit mxcent.h and type "...
by bast
07 Apr 2014, 18:28
Forum: Running Dalton
Topic: ...limited to 255 orbitals - tried .DIRECT and .PRESORT
Replies: 3
Views: 5248

Re: ...limited to 255 orbitals - tried .DIRECT and .PRESORT

dear Yulia, your inputs run fine on my 2013.2 installation. one strange thing though is that you have a "**END OF DALTON INPUT" in line 4, probably not intentionally. not sure though whether this is relevant for the problem that you see. if the problem persists, please send the 2013 output - this wi...
by bast
28 Mar 2014, 14:24
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 11324

Re: Making use of al your computers capabilities

yes, you need to recompile - unfortunately you cannot do this through the input (to my knowledge - please correct me if i am wrong). note that you don't have to throw away previous compilation(s). you can configure and compile several builds with the same source code: ./setup -D2EL_MEM_WORDS=1300000...
by bast
28 Mar 2014, 14:20
Forum: Running Dalton
Topic: Problem with memory:WRKMEM conversion error
Replies: 2
Views: 4807

Re: Problem with memory:WRKMEM conversion error

hi Yulia,
you cannot allocate (address) arrays larger than 16 GB with 32bit integers.
best greetings,
radovan
by bast
28 Mar 2014, 14:10
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 11324

Re: Making use of al your computers capabilities

the computation of 2-electron integrals is typically the most time-consuming part. they can be either stored on disk, or recomputed in each iteration and discarded afterwards (direct method) or stored in RAM (in-core method) or combination of those. what you can try is to for instance reserve 1 GB (...
by bast
28 Mar 2014, 13:51
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 11324

Re: Making use of al your computers capabilities

RickV wrote:Ok. Was just checking if it was ok. :)
but more seriously: if you have a lot of RAM you can keep 2-electron integrals
in memory. for this you can use ./setup -D2EL_MEM_WORDS=N (where N means number of words
for storing 2-el integrals).
by bast
28 Mar 2014, 13:45
Forum: Running Dalton
Topic: Making use of al your computers capabilities
Replies: 11
Views: 11324

Re: Making use of al your computers capabilities

RickV wrote:Ok, now all my CPU's run at 100%, but usage of ram is still just at 7%-10% (around 1 GB).
:-) well i guess that's a good sign. it is never a problem to fill RAM and it is a sign of a good code
which keeps RAM water mark low. with bigger systems and bigger basis sets you will be able to fill it up.
by bast
27 Mar 2014, 17:39
Forum: Installing Dalton
Topic: include/c++/4.4.6/x86_64-unknown-linux-gnu/bits/c++locale.h(
Replies: 4
Views: 10164

Re: include/c++/4.4.6/x86_64-unknown-linux-gnu/bits/c++local

hi Jeff, i think there is some locale incompatibility at the compiler level (icpc/gcc). what i would do is to compile with make VERBOSE=1 until it stops due to the error. then you see exactly what compile line crashed it and you can test it interactively without cmake being there. IMO has nothing to...
by bast
26 Mar 2014, 17:52
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

ok next time you can download directly to linux and extract with:

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tar xvzf DALTON-2013.2-Source.tar.gz
windows does not allow "*" in file names.
by bast
26 Mar 2014, 17:43
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

how did you extract the tar.gz file?
the problem is that files with "*" in them are really problematic.
perhaps the tool that you used to extract the file renamed the files
for you?
by bast
26 Mar 2014, 17:24
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

interesting. so in dalton/basis they were with "*" and in dalton/build/basis with "_"?
or both with "_"?
the dalton/build/basis is created when you run setup.
by bast
26 Mar 2014, 15:39
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

please then try to run a test directly (ctest is a front-end to the TEST script):

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cd ~/Bureaublad/dalton/DALTON/test
./TEST -dalton ~/Bureaublad/dalton/build/dalton dft_pbe
by bast
26 Mar 2014, 15:15
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

hi Rick,
haven't seen this before.
what i would do now is to run one single test (for example the dft_pbe test but any failing one will do):

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ctest -R dft_pbe
then i would look in build/Testing/Temporary/LastTest.log
for clues why it failed.
good luck!
radovan
by bast
26 Mar 2014, 13:42
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

you get cmake with:
sudo apt-get install cmake
this is also in our documentation:
http://daltonprogram.org/installation/2 ... or-too-old
by bast
26 Mar 2014, 13:31
Forum: Installing Dalton
Topic: Installing Dalton on Ubuntu
Replies: 53
Views: 57365

Re: Installing Dalton on Ubuntu

this installs compilers and math libs:

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sudo apt-get install gfortran gcc g++ libblas3gf libblas-dev liblapack3gf liblapack-dev
if you want MPI, you need to install either OpenMPI or MPICH.
by bast
13 Mar 2014, 13:28
Forum: Running Dalton
Topic: Vibrational Averaging problems in Dalton 2.0
Replies: 4
Views: 5738

Re: Vibrational Averaging problems in Dalton 2.0

dear Antonio, i wish i could help you with that but time is unfortunately limited. still i believe that it will be beneficial for you to port your changes to Dalton 2013. if you are unsure about the meaning/changes of the routines that you depend on and which apparently changed, i suggest you ask he...
by bast
13 Mar 2014, 13:22
Forum: Installing Dalton
Topic: error with ctest and exit code 139
Replies: 9
Views: 29121

Re: error with ctest and exit code 139

nice! glad to hear that it worked. good luck with the project!
by bast
13 Mar 2014, 13:21
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13931

Re: Problems with parallel Dalton and DFT

hi Luca,
for 32bit integer Dalton you should use 32bit integer OpenMPI.
unfortunately i am a bit busy right now but i will try to reproduce the problem with 64bit integers
next week. you have sent good information to reproduce it but just cannot do it right now.
best wishes,
radovan
by bast
12 Mar 2014, 10:15
Forum: Running Dalton
Topic: Vibrational Averaging problems in Dalton 2.0
Replies: 4
Views: 5738

Re: Vibrational Averaging problems in Dalton 2.0

dear Antonio, Dalton 2.0 is almost exactly 9 years old and what you see there is probably a bug that has been fixed a long time ago. what are the modifications that you are using? can't they be applied on top of the 2013 version? in my opinion this would a much better solution than fixing an old bug...
by bast
11 Mar 2014, 22:25
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13931

Re: Problems with parallel Dalton and DFT

hi Luca, this looks to me like an integer type mismatch between the C code (DFT) and Fortran (rest of Dalton). unfortunately i cannot investigate this further at this stage but i will file a ticket in the bugtracking to verify it. the easy workaround is to not use 64bit integers, do you need them? b...
by bast
11 Mar 2014, 22:22
Forum: Running Dalton
Topic: Dalton Exits Without Any Errors
Replies: 6
Views: 7530

Re: Dalton Exits Without Any Errors

hi Jean,
in this case i recommend to recompile with ./setup --extra-fc-flags "-g -fbacktrace".
then you hopefully get a traceback and at least we will know where in the code the calc
gives up.
good luck,
radovan