Search found 20 matches

by JMartel
20 Mar 2014, 13:39
Forum: Feature suggestions
Topic: Quadratic Response Calculation for LSDalton
Replies: 3
Views: 8093

Re: Quadratic Response Calculation for LSDalton

tkjaer wrote:This feature will be added to the Dalton2014 release
Thanks Thomas, any projected release date for Dalton2014?
by JMartel
19 Mar 2014, 16:24
Forum: Feature suggestions
Topic: Quadratic Response Calculation for LSDalton
Replies: 3
Views: 8093

Quadratic Response Calculation for LSDalton

Hello,

It would be nice to have the quadratic response calculation to compute full dipole moment matrices to LSDalton.

Thanks,
Jean
by JMartel
18 Mar 2014, 23:12
Forum: Running LSDalton
Topic: Quadratic Response Calculation on LSDalton
Replies: 8
Views: 12743

Re: Quadratic Response Calculation on LSDalton

Hi Jean, I am not sure what your excatly want to do, but I use Dalton to compute transition dipole moments between excited states. This can typically be requested by the following entry: *QUADRA .DOUBLE RESIDUE .DIPLEN .ROOTS 50 Jean-Christophe Hi Jean-Christoph, Thanks for your suggestion, I have ...
by JMartel
18 Mar 2014, 23:09
Forum: Running LSDalton
Topic: Quadratic Response Calculation on LSDalton
Replies: 8
Views: 12743

Re: Quadratic Response Calculation on LSDalton

It turns out that "the transition dipole moment between exited states" have not been included in the released version of the code. Can I ask you to make a feature suggestion on this forum - then I will promise to include this feature in the next release. Thanks Thomas, where do I enter the feature ...
by JMartel
18 Mar 2014, 13:08
Forum: Running LSDalton
Topic: Quadratic Response Calculation on LSDalton
Replies: 8
Views: 12743

Re: Quadratic Response Calculation on LSDalton

Yes according to the manual it is possible to calculate quadratic response properties with LSDalton. Naturally the sample input would depend on the quadratic response property of interest. So what do you want to calculate? Thank you for your response. I need to compute the full dipole moment matrix...
by JMartel
14 Mar 2014, 04:04
Forum: Running LSDalton
Topic: Quadratic Response Calculation on LSDalton
Replies: 8
Views: 12743

Quadratic Response Calculation on LSDalton

Hello,

I am wondering if it is possible to run a quadratic response calculation on LSDalton. If so, can someone please provide a sample input file.

Thanks,
Jean
by JMartel
11 Mar 2014, 04:20
Forum: Running Dalton
Topic: Dalton Exits Without Any Errors
Replies: 6
Views: 6992

Re: Dalton Exits Without Any Errors

hi Jean, about the RAM, not sure it is the problem here but it could be since Dalton allocates more than the work array. there are static allocations from the binary, the work array, and dynamic allocations on top of that. perhaps something else ran on the node at the same time. otherwise it is dif...
by JMartel
10 Mar 2014, 23:13
Forum: Running Dalton
Topic: Dalton Exits Without Any Errors
Replies: 6
Views: 6992

Re: Dalton Exits Without Any Errors

hi Jean, about the RAM, not sure it is the problem here but it could be since Dalton allocates more than the work array. there are static allocations from the binary, the work array, and dynamic allocations on top of that. perhaps something else ran on the node at the same time. otherwise it is dif...
by JMartel
10 Mar 2014, 22:58
Forum: Running Dalton
Topic: Dalton Exits Without Any Errors
Replies: 6
Views: 6992

Re: Dalton Exits Without Any Errors

Hello Radovan, Thanks for your response. Yes the Dalton plug-in for Avogadro does work. At least it gives you the skeleton text file as it does not have all the options. To answer your other question, I have not encountered this error before, as a matter of fact I have run the same calculation on a ...
by JMartel
10 Mar 2014, 22:00
Forum: Running Dalton
Topic: Dalton Exits Without Any Errors
Replies: 6
Views: 6992

Dalton Exits Without Any Errors

Hello, I am not sure what is going on but Dalton (Dalton 2013 Patch 1) exits at the following with out any errors: <<< EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) >>> Operator symmetry = 1; triplet = F *** THE REQUESTED 4 SOLUTION VECTORS CONVERGED Convergence of RSP solution vect...
by JMartel
13 Feb 2014, 16:26
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix
Replies: 6
Views: 8430

Calculating Full Dipole Moment Matrix

Hello, I need to compute the full dipole moment matrix http://i1310.photobucket.com/albums/s650/jean-martel/7677140c-e9dc-4f84-b80a-e3eee59fa0a6_zps813381e4.jpg , where μ 11 is the state dipole moment of the ground state (GS), μ 22 and μ 33 are the state dipole moments of first and second excited st...
by JMartel
03 Feb 2014, 17:58
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Re: Modifying the Dalton script file with qsub

i think the reason why you don't see any stdout/stderr is because you ask for "#PBS -k n" (keep none). please remove this line. also you don't need the very long path to your dal file. add: cd $PBS_O_WORKDIR just before you call dalton. removing "#PBS -k n" did it!! Thanks very much for your sugges...
by JMartel
03 Feb 2014, 17:17
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Re: Modifying the Dalton script file with qsub

ok that makes sense (the dal file). please for testing start with less memory. increase only if you need to. add to your script: #PBS -e stderr.txt #PBS -o stdout.txt to get at least some information out why things failed. I have tried your suggestion, but I did not see any difference nor was I abl...
by JMartel
03 Feb 2014, 16:52
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Re: Modifying the Dalton script file with qsub

isn't your dalton script in /home/doudou/Programs/Dalton2013/build/dalton instead of /home/doudou/Programs/Dalton2013/./dalton ? also note that you allocate 40 GB RAM per MPI process (so in total 240 GB RAM) - unless you have a big-RAM machine this will most probably immediately crash. i would not ...
by JMartel
03 Feb 2014, 16:19
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Re: Modifying the Dalton script file with qsub

i agree with Daniel. the standard approach to this is to not modify the dalton script but to call the dalton script from within typically a bash script that contains some PBS directives understood by Torque. John, please post your actual script so that we can check and correct it. Hi Radovan, The f...
by JMartel
03 Feb 2014, 15:07
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Re: Modifying the Dalton script file with qsub

I use quite the oposite approach. Users use "qsub -N jobname script.sh", where script.sh is a wrapper that sets up the paths an copy files and then runs "somepath/dalton -N $(cat $PBS_NODEFILE | wc -l) ${PBS_JOBNAME}.dal". The distributed "dalton" script is unmodified. Hello Daniel, Thank you for y...
by JMartel
03 Feb 2014, 05:13
Forum: Running Dalton
Topic: Modifying the Dalton script file with qsub
Replies: 11
Views: 11713

Modifying the Dalton script file with qsub

Hello, i am wondering if anyone could provide some guidance on how to modify the dalton script file (the default dalton script to run Dalton jobs) with qsub to allow for job queuing. I know I will need to include in the script file something like 'qsub -q batch -r n -k n -N Dalton2013 -l nodes=1:ppn...
by JMartel
03 Feb 2014, 00:47
Forum: Installing Dalton
Topic: CMake Not Detecting MKL on Systems
Replies: 6
Views: 9605

Re: CMake Not Detecting MKL on Systems

ok the reason why this can't work is that the -mkl flag only works with Intel compilers. we will improve documentation to make it more clear. since you use the GNU compiler, you should set MATH_ROOT (you have done that correctly) but NOT use --mkl=sequential. in short for GNU you have to use MATH_R...
by JMartel
02 Feb 2014, 23:04
Forum: Installing Dalton
Topic: CMake Not Detecting MKL on Systems
Replies: 6
Views: 9605

Re: CMake Not Detecting MKL on Systems

I have used './setup --mpi --mkl=sequential' , I tried setting MATH_ROOT to '/opt/intel/mkl' but that didn't help. The following is the output doudou@Pumpkin-Ubuntu:~/Downloads/DALTON-2013.1-Source$ ./setup --mpi --mkl=sequential Configuring system: Ubuntu FC=mpif90 CC=mpicc CXX=mpicxx cmake -DENABL...
by JMartel
02 Feb 2014, 21:55
Forum: Installing Dalton
Topic: CMake Not Detecting MKL on Systems
Replies: 6
Views: 9605

CMake Not Detecting MKL on Systems

Hello, It appears that CMake is not detecting MKL on my system, because at linking I get a bunch of error of "undefined reference to `dgemm_'" which is relates to missing BLAS libraries. I have Ubuntu 12.04, and MKL 11.0.4 is installed in its standard location '/opt/intel/mkl', I am using GNU and Op...