Search found 18 matches

by simensr
05 Dec 2018, 16:29
Forum: Running LSDalton
Topic: Reading TPA Output Files
Replies: 2
Views: 858

Re: Reading TPA Output Files

Dear Terri, The two-photon cross-sections for linear and polarized light are printed in the output under the line: ``` State No. Exc. Energy Linear pol. Circ. pol.``` Only the transition dipolmoments and Oscillator strengths are printed for the excitations. Permanent dipole moments for excited state...
by simensr
26 Oct 2018, 11:33
Forum: Installing Dalton
Topic: Compiling LSDALTON in Cray
Replies: 3
Views: 925

Re: Compiling LSDALTON in Cray

PS:

1. you might want to add OpenMP (`--omp`) for better performance

2. we are now on the verge of making a new release (scheduled in November, ongoing work on branch `release/2018`)

3. please also note that it has been some time since we have tested the code using cray

Simen
by simensr
26 Oct 2018, 11:27
Forum: Installing Dalton
Topic: Compiling LSDALTON in Cray
Replies: 3
Views: 925

Re: Compiling LSDALTON in Cray

Dear Alvaro,

Thanks for your feedback.

This problem should now have been fixed with the latest merge. The following should solve it:

```
git pull
git submodule update --init --recursive
cd build
make
```

Great if you can let us know if this solves it.

Best regards,
Simen
by simensr
06 Oct 2017, 12:30
Forum: Running LSDalton
Topic: What is the LSDalton Fock matrix construction doing apart from computing J and K?
Replies: 3
Views: 2545

Re: What is the LSDalton Fock matrix construction doing apart from computing J and K?

Dear Elias, Great to hear, and yes, ScaLapack should be used together with threaded BLAS. You can in fact also use the default ATOMS startguess together with the NOGCBASIS. I converges nicely with VanLenthe DIIS in 8 iteration for your 96-atom water cluster. So either replace H1DIAG with ATOMS or si...
by simensr
05 Oct 2017, 14:18
Forum: Running LSDalton
Topic: What is the LSDalton Fock matrix construction doing apart from computing J and K?
Replies: 3
Views: 2545

Re: What is the LSDalton Fock matrix construction doing apart from computing J and K?

Dear Elias, Clearly this is not the typical behaviour, and looking at your output it is clear that the PBLAS/ScaLapack interface is not working as it should for your run; since the CPU and wall timings of the matrix operations (in G_GRAD, AVERAG and G_DENS) are identical. So the first step here woul...
by simensr
12 Jun 2017, 16:02
Forum: Announcements
Topic: Release of Dalton 2016
Replies: 3
Views: 9705

Re: Release of Dalton 2016

A new LSDalton version has been added to the download folder:

LSDalton1.3.tar.gz

This version includes:

1. bugfixes and improvements for the handling of non-integer point and molecular charges (as needed by Chemshell interface)
2. update of cmake structure and test handling
by simensr
11 May 2016, 21:41
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Ifort version 16 was released in 2016 and is not supported for dalton 2015. I can no longer remeber which versions we did support but I believe all 12, 13 and 14 versions. There is a short introduction to running lsdalton on the forum: http://daltonprogram.org/forum/viewtopic.php?f=15&t=61 The synta...
by simensr
11 May 2016, 09:09
Forum: Installing Dalton
Topic: DALTON-2015.0 running tests failed
Replies: 8
Views: 10204

Re: DALTON-2015.0 running tests failed

Dear Qinghua, There seems to be four different causes for errors here: 1. the dalton test case that fail is energy_lucita_gasci (the others are all lsdalton test cases). I don't know what causes this, but there is at least some indication in the log file 2. the dectests fails because they are only i...
by simensr
21 May 2015, 13:02
Forum: Installing Dalton
Topic: error installing dalton on centos 7.x, openmpi 1.8.3, intel
Replies: 6
Views: 9711

Re: error installing dalton on centos 7.x, openmpi 1.8.3, in

He writes intel 2015. Intel 2015 is not supported for this release, and we recommend to use 2014 or earlier versions instead: http://dalton-installation.readthedocs.org/en/latest/doc/supported.html Technical: The problem you report is typically related to problems with inter-procedural optimisation,...
by simensr
09 Mar 2015, 11:37
Forum: Installing Dalton
Topic: Error in installing Dalton with ATLAS
Replies: 2
Views: 6887

Re: Error in installing Dalton with ATLAS

You can instead do a: export MATH_ROOT=/home/lz/TEST_BUILDS/atlas_gfortran and then run the setup: ./setup --fc=gfortran --cc=gcc --cxx=g++ --cmake=/home/lz/TEST_BUILDS/cmake-3.2.0-rc2-Linux-x86_64/bin/cmake This should automatically detect and add the needed libraries for you. With the explicit lib...
by simensr
27 Aug 2014, 09:14
Forum: Running LSDalton
Topic: How to Restart Optimization Calculation
Replies: 1
Views: 4921

Re: How to Restart Optimization Calculation

Good point! In the run directory each geometry is stored as MOLECULE.XXX, where XXX is the current geometry step. On convergence the final geometry is stored in MOLECULE.OUT. These files are in a format that can be used as input for a subsequent calculation. However, at current, I see no good way to...
by simensr
27 Aug 2014, 08:37
Forum: Running LSDalton
Topic: Problem During Optimization.
Replies: 2
Views: 5730

Re: Problem During Optimization.

Dear Varuniltr,

Apologies for the long response time on this one. Somehow the geometry step goes wrong, but I cannot really say why. If you still would like help to resolve this, please provide you input/output so that we can look into this.

Kind regards,
Simen
by simensr
27 Mar 2014, 19:00
Forum: Installing Dalton
Topic: include/c++/4.4.6/x86_64-unknown-linux-gnu/bits/c++locale.h(
Replies: 4
Views: 8384

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

Hi Jeff,

I was confusing your error with another error, and my suggestion will of course not work. I think Radovan is right that it is an incompatibility between gnu and intel going on here (as it tries to use the gnu version of c++locale.h).

Best regards,
Simen
by simensr
26 Mar 2014, 20:29
Forum: Installing Dalton
Topic: include/c++/4.4.6/x86_64-unknown-linux-gnu/bits/c++locale.h(
Replies: 4
Views: 8384

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

Hi Jeff,

For some reason it seems -lstdc++ is missing. I am trying to figure out why. If you are impatient I think:

./setup --fc mpif90 --cc mpicc --cxx mpicxx --mkl=parallel --mpi --explicit-libs "-L$MKLROOT -mkl -llstdc++"

might do the trick.

Best regards,
Simen
by simensr
09 Feb 2014, 09:07
Forum: Running LSDalton
Topic: LSDalton memory requirements
Replies: 3
Views: 8584

Re: LSDalton memory requirements

We have no a priori estimate of the memory consumption in LSDALTON. However, we do have an a posteriori printing of the memory statistics for a successful run, for example: Max allocated memory, TOTAL 43.272 GB Max allocated memory, type(matrix) 9.730 GB Max allocated memory, real(realk) 43.270 GB ....
by simensr
23 Oct 2013, 11:06
Forum: Tutorials
Topic: Getting started with the LSDALTON
Replies: 0
Views: 24681

Getting started with the LSDALTON

The purpose of this tutorial is to get you acquainted with running LSDALTON. Before starting this tutorial you must first: 1. Successfully install lsdalton (full installation or lsdalton only) 2. Successfully complete the test suite (full or linsca only) See the post 'Installing Dalton' for installa...