Frequently answered questions about Dalton
- Reporting problems
- Please discuss problems on dalton-users. In
particular, do not send requests for help to dalton-admin -
bug fixes and patches are still welcome, though.
An archive of dalton-users mailing list is available.
- Dalton 2.0 manual
- Hypertext Dalton 2.0 manual
(with internal links and all) is available in PDF form.
Compilation and setup
- Intel fortran compiler issues
- Intel fortran compilers generate admiteddly fastest code but such
a complex code as dalton exposes many bugs in the compiler. Always run
the test suite! We know of following issues:
- several 7.x compilers miscompile coupled-cluster code.
- some 8.1.x compilers in particular 8.1.025 and 8.1.26 have
problems with character comparisons resulting in failed keyword
recognition leading to following abnormal termination:
1043: --> ERROR (OPENDX) INVALID STATUS KEYWORD: NEW
1063: --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
1067: Reason: ERROR (OPENDX) INVALID STATUS KEYWORD
You can find out whether your compiler has still this bug by running
s = 'NEW'
print *, "Bug in the compiler"
print *, "this compiler has no ifort-8.1.025 bug"
|8.1.024||OK || Fail
|8.1.036|| || OK
|9.0.021||Fail || Fail
- GNU compilers issues
- Dalton on OSX 10.4 (Tiger)
- Currently, linking Dalton on OSX 10.4 (Tiger) fails. Two
suggestions were made. One workaround is to use the older 3.3
compiler. It can be selected as follows:
sudo gcc_select 3.3
The other - probably better - alternative is to manually
add -lSystemStubs to LIBS variable
- Portland Compilers
- We have received an yet unconfirmed report that PGI 5.2.4
generates incorrect code that gives rise to wrong results in response
calculations (iterative solver may not converge).
- ..limited to 255 orbitals
- You get message similar to:
TRACTL_1-ERROR: TRACTL_1 is limited to 255 orbitals
The solution is to run the calculation in direct mode, as enabled with
Sometimes presorting of integrals helps. It can be enabled with
This page written by Pawel Salek
and hosted by Theoretical Chemistry, KTH.