Search found 4 matches

by vivanic
11 Mar 2016, 13:36
Forum: Running LSDalton
Topic: Using CSR (Compressed sparse row)
Replies: 1
Views: 5974

Using CSR (Compressed sparse row)

Dear all, I have few questions (and results) using sparse matrix (CSR from MKL) in lsdalton. Test run was one SCF run with DFT on cyanine dye, 96 atoms, def2-tzvp basis (1776 basis functions). Outputs are attached for more information. Timings: for entire SCF are 4:03 hours without CSR and 13:34 hou...
by vivanic
11 Mar 2016, 10:29
Forum: Installing Dalton
Topic: LSDalton 2016 with MKL and CSR
Replies: 4
Views: 8974

Re: LSDalton 2016 with MKL and CSR

Hi thanks for the help and suggestions. Managed to get access lsdalton on node with whole intel stack (compiler, omp and mkl). CSR works there, and I will post some results and question in "Running LSDALTON" section (seems more appropriate section). If I ever get back to this problematic installatio...
by vivanic
07 Mar 2016, 11:42
Forum: Running LSDalton
Topic: Preformance MPI vs MPI/OpenMP hybrid code
Replies: 1
Views: 5877

Preformance MPI vs MPI/OpenMP hybrid code

Dear all, I was testing performance of MPI vs MPI/OpenMP hybrid code. Test is SCF run with DFT for organic dye. Details can be seen in attached output files. MPI (20 processes) >>> CPU Time used in LSDALTON is 4 hours 38 minutes 1 second >>> wall Time used in LSDALTON is 4 hours 56 minutes 2 seconds...
by vivanic
03 Mar 2016, 15:13
Forum: Installing Dalton
Topic: LSDalton 2016 with MKL and CSR
Replies: 4
Views: 8974

LSDalton 2016 with MKL and CSR

Dear all, I'm having trouble running some calculations in LSDalton. I'm not sure if the problem is coming from bad installation. Install is done by: ./setup --mpi --csr cd build make (node I'm using doesn't have omp installed) MKL libraries are found: BLAS | /home/software/arch64/intel/composer_cc_x...