LSDalton 2016 with MKL and CSR

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vivanic
Posts: 4
Joined: 03 Mar 2016, 14:02
First name(s): Vedran
Last name(s): Ivanic
Affiliation: University of Split
Country: Croatia

LSDalton 2016 with MKL and CSR

Post by vivanic » 03 Mar 2016, 15:13

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_xe_2011_sp
| 1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel
| 64/libmkl_gf_lp64.so;/home/software/arch64/intel/c
| omposer_cc_xe_2011_sp1.10.319/composer_xe_2011_sp1
| .10.319/mkl/lib/intel64/libmkl_sequential.so;/home
| /software/arch64/intel/composer_cc_xe_2011_sp1.10.
| 319/composer_xe_2011_sp1.10.319/mkl/lib/intel64/li
| bmkl_core.so;/usr/lib64/libpthread.so;/usr/lib64/l
| ibm.so
LAPACK | /home/software/arch64/intel/composer_cc_xe_2011_sp
| 1.10.319/composer_xe_2011_sp1.10.319/mkl/lib/intel
| 64/libmkl_lapack95_lp64.a;/home/software/arch64/in
| tel/composer_cc_xe_2011_sp1.10.319/composer_xe_201
| 1_sp1.10.319/mkl/lib/intel64/libmkl_gf_lp64.so
When running LSDalton without "**GENERAL .CSR" all calculations are OK. But when I turn on calculations with "**GENERAL .CSR" error occurs and it hangs at calculation od overlap matrix. I included 2 files in which this error can be seen. If more precise information about the problem is required I will post it.
Thanks in advance for the help.

Regards,
Vedran
Attachments
LSDALTON.OUT
(49.38 KiB) Downloaded 232 times
output.log
(5.32 KiB) Downloaded 210 times

chandan
Posts: 2
Joined: 09 Mar 2015, 16:45
First name(s): Chandan
Last name(s): Kumar
Affiliation: University of Oslo, CTCC
Country: Norway
Contact:

Re: LSDalton 2016 with MKL and CSR

Post by chandan » 03 Mar 2016, 16:56

Hi Vedran,

Can you please try the latest version of LSDalton (LSDALTON 2016.alpha) to test the calculations . I suppose, the latest version is working well with .CSR keyword. I am certainly no expert on this topic though.

Regards,
Chandan

chandan
Posts: 2
Joined: 09 Mar 2015, 16:45
First name(s): Chandan
Last name(s): Kumar
Affiliation: University of Oslo, CTCC
Country: Norway
Contact:

Re: LSDalton 2016 with MKL and CSR

Post by chandan » 03 Mar 2016, 17:14

Sorry for the previous post, I misunderstood the version of LSDalton in the output file.

Chandan

tkjaer
Posts: 300
Joined: 27 Aug 2013, 20:35
First name(s): Thomas
Last name(s): Kjaergaard

Re: LSDalton 2016 with MKL and CSR

Post by tkjaer » 07 Mar 2016, 12:49

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 will say that .CSR will not be beneficial for this system. You need 0~20 % sparsity(number of nonzero elements) before the CSR keyword will be faster than the default dense matrices.

Best Regards
Thomas Kjærgaard

vivanic
Posts: 4
Joined: 03 Mar 2016, 14:02
First name(s): Vedran
Last name(s): Ivanic
Affiliation: University of Split
Country: Croatia

Re: LSDalton 2016 with MKL and CSR

Post by vivanic » 11 Mar 2016, 10:29

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 installation I will try it with debug options (--check and --type=debug) for more info.

Regards,
Vedran

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