Search found 62 matches

by tkjaer
18 Dec 2016, 13:30
Forum: Installing Dalton
Topic: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2
Replies: 14
Views: 11843

Re: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

I do not know what the error is.

Do you need to run correlated calculations or do you just need the HF/DFT code?

looks like it is only the DEC (coupled-cluster code) that fails.
by tkjaer
16 Dec 2016, 10:42
Forum: Installing Dalton
Topic: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2
Replies: 14
Views: 11843

Re: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

Sorry I have not seen nor could I find such a posting.
by tkjaer
16 Dec 2016, 09:23
Forum: Installing Dalton
Topic: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2
Replies: 14
Views: 11843

Re: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

year my post used a development version. Glad you made it work. Concerning the failing dectestcases. It looks like you compiled using MPI ? Did you set the environmental variable export DALTON_NUM_MPI_PROCS=2 The MPI version of DEC is only properly tested if you use more than 1 node. So if you have ...
by tkjaer
15 Dec 2016, 11:26
Forum: Installing Dalton
Topic: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2
Replies: 14
Views: 11843

Re: LSDalton1.2 Cannot Be Built on macOS Sierra10.12.2

The fix is (the "+" mark added lines): Author: Radovan Bast <bast@users.noreply.github.com> Date: Thu Aug 4 15:43:07 2016 +0200 restore compilation with gcc 6.1.1; fixes #53 diff --git a/src/deccc/rimp2.F90 b/src/deccc/rimp2.F90 index 65c4cbf..14f7bff 100644 --- a/src/deccc/rimp2.F90 +++ b/src/deccc...
by tkjaer
14 Dec 2016, 22:00
Forum: Installing Dalton
Topic: LSDalton compilation problem
Replies: 3
Views: 3989

Re: LSDalton compilation problem

I only seee one error associated with quartic precision lapack, which I do not understand I suggest you export the MATH_ROOT variable export MATH_ROOT=$MKLROOT if you have MKL installed (you can get a non-commercial version of MKL for free) or set it to some other math library path. this is anyway m...
by tkjaer
19 Aug 2016, 19:20
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

As far as I remember the excitation energy of 0.004 Eh could indicate an issue with the SCF convergence - that the density is not fully converged I suggest to use .CONVDYN TIGHT when doing response in general It does look like you have problems with the SCF convergence (converging very slowly - 76 i...
by tkjaer
24 Mar 2016, 14:58
Forum: Running LSDalton
Topic: Basis function not found for aug-pcseg-2
Replies: 7
Views: 15094

Re: Basis function not found for aug-pcseg-2

I do not understand why this thread is under "Running LSDALTON" clearly you are running DALTON not LSDALTON the aug-pcseg-2 is exported from EMSL in what they think is the Dalton basis set format. I changed the LSDalton code to be able to read this file, but a similar thing is apparently missing in ...
by tkjaer
15 Mar 2016, 16:03
Forum: Installing Dalton
Topic: lsdalton 2016.0, make install failed
Replies: 6
Views: 9462

Re: lsdalton 2016.0, make install failed

It turns out that there was a miscommunication.

so now you can download the new version LSDalton1.2.tar.gz

in the download section. Hope that fixes things.
by tkjaer
15 Mar 2016, 16:01
Forum: Announcements
Topic: Release of Dalton 2016
Replies: 3
Views: 9279

Re: Release of Dalton 2016

A new version of LSDalton have been added to the download folder

LSDalton1.2.tar.gz

This version includes 2 bugfixes

1. Fixing the "make install" command
2. A bug in the handling of cartesian basis functions was identified and fixed
by tkjaer
11 Mar 2016, 15:26
Forum: Running LSDalton
Topic: Using CSR (Compressed sparse row)
Replies: 1
Views: 3912

Re: Using CSR (Compressed sparse row)

I would prefer the opposite definition but Sparsity in LSDalton is defined as the procentage of nnz(=number of nonzero) elements so 100% sparsity means all elements in the matrix is non zero 0% sparsity means that all elements are zero The crossover for .CSR is somewhere between 10~20 % sparsity so ...
by tkjaer
07 Mar 2016, 12:49
Forum: Installing Dalton
Topic: LSDalton 2016 with MKL and CSR
Replies: 4
Views: 6972

Re: LSDalton 2016 with MKL and CSR

Hi I do not see anything wrong in the installation and the error is unknown to me. So I am afraid that I cannot help, unless you run it through a debugger and send the stack. You could also try to compile with debug options (--check and --type=debug) to hopefully see more info about the problem. I w...
by tkjaer
07 Mar 2016, 12:42
Forum: Running LSDalton
Topic: Preformance MPI vs MPI/OpenMP hybrid code
Replies: 1
Views: 3850

Re: Preformance MPI vs MPI/OpenMP hybrid code

Hi While LSDalton is designed as a MPI/OpenMP code, in principle both your runs should take a approximately the same amount of time (as it uses the same resources). Personally I am a little surprised. As far as I can see 1. The Lapack calls takes the same amount of time on both runs as expected 2. T...
by tkjaer
19 Feb 2016, 12:40
Forum: Installing Dalton
Topic: lsdalton 2016.0, make install failed
Replies: 6
Views: 9462

Re: lsdalton 2016.0, make install failed

sorry for the late response.

I did do something to fix it and wanted to wait until the new tarball was online, but forgot.

I am not sure where people want to have it installed, we can change it to lsdalton but that does not seem of a high priority

TK
by tkjaer
08 Jan 2016, 10:49
Forum: Installing Dalton
Topic: lsdalton 2016.0, make install failed
Replies: 6
Views: 9462

Re: lsdalton 2016.0, make install failed

the

"make install"

step is unneccesary, but it should not give a error like the one you report.

I am looking into this and the

${CMAKE_INSTALL_PREFIX}/lsdalton

you may be right since this is the first release after the Dalton and LSDalton git repos split. TK
by tkjaer
06 Jan 2016, 11:21
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9611

Re: DALTON 2016 on x86_64

OK thanks.
by tkjaer
06 Jan 2016, 10:35
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9611

Re: DALTON 2016 on x86_64

Concerning the LSDalton test cases If the failing testcases are the ones with "decmp2", "decccsd", "decrimp2", "fullccsd" etc. Then this could be because the DEC code, compiled with MPI, expects atleast 2 MPI processors for proper testing. did you export the DALTON_NUM_MPI_PROCS enviromental variabl...
by tkjaer
17 Nov 2015, 19:19
Forum: Running LSDalton
Topic: ECD spectrum of a large molecule
Replies: 1
Views: 4870

Re: ECD spectrum of a large molecule

LSDalton do not have ECD capabilities at the moment.

As far as I know all the basic building blocks are there but no one have put the pieces together and made a .ECD keyword.
by tkjaer
22 Sep 2015, 08:27
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

Concerning the excitation energies I can only suggest that you 1. Converge the SCF harder. However, .CONVDYN TIGHT should be tight enough 2. request more excitation energies 3. If the SCF converge to a saddle point the excitation energies would not make sense - but this should not happen with ARH FU...
by tkjaer
04 Sep 2015, 14:14
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

Thank you very much. It looks like the calculations are very close to convergence (gradient = 2.67E-05 which means the energy is converged to around 1E-10 ) but fail to converge. My thoughts would be that this is a DFT grid precision issue or an issue that needs a more careful investigation. if you ...
by tkjaer
04 Sep 2015, 10:05
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

I would be interested in figuring out why those 2 do not converge, so could you send the input? Concerning you problems with excited state I agree that you should try to increase the number of excitation energies. Remember that you can "RESTART" you calculation from the converged density of you prev...
by tkjaer
17 Aug 2015, 08:16
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

Did the rate of success also increase?

Naturally you can do both for this.

*DENSOPT
.ARH FULL
.MAXIT
300

Let us know if we can be of further assistance
by tkjaer
07 Aug 2015, 14:27
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 34617

Re: Problems converging TDDFT calculations

It looks to be a complicated electronic structure Concerning 2dTyrBchla_2dTyrBchla_0_0.6.out 1. there is a warning - you seem to only use 1 OpenMP thread but 4 MPI nodes - this is not optimal 2. it looks to converge smmothly, but slow. I suggest that you increase the maximum number of SCF iterations...
by tkjaer
16 Mar 2015, 19:53
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 13189

Re: Performance: MPI (OpenMPI) vs. threaded (OpenMP)

LSDalton have been designed as a MPI/OpenMP hybrid code - so if you only have 1 node with several core - you should use OpenMP Dalton is designed as a MPI code with only Lapack call OpenMP parallel - as far as I know. So here you need to try what is best. Note OpenMPI is a vendor of MPI where OpenMP...
by tkjaer
09 Mar 2015, 15:14
Forum: Running Dalton
Topic: LSDALTON vs. DALTON for transition dipole moments and TPA's
Replies: 1
Views: 2676

Re: LSDALTON vs. DALTON for transition dipole moments and TP

1. The signs of transition dipol moments are undetermined (not an observable quantity) and will differ from run to run. 2. ECPs in LSDalton have been discussed and it may be included in the next release but so far that project have not begun. Bin Gao could elaborate. 3. No effort have been made to h...
by tkjaer
05 Mar 2015, 23:01
Forum: Running Dalton
Topic: tests fail
Replies: 11
Views: 6970

Re: tests fail

did the non-mpi work?

most likely you have not set the MPI path correctly or something: See

http://dalton-installation.readthedocs. ... neral.html