Search found 11 matches

by RikaK
17 Aug 2019, 01:37
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 55

Re: DALTON 2018 on x86_64

Hi Magnus, Thanks for the confirmation and follow-up. Unfortunately/fortunately, we're upgrading our supercomputer but we are not carrying over any of the older compilers or libraries so 15.0.3 (we have intel-fc/15.0.3.187) won't be an option. Can't help being amused by the irony of the "Many tests ...
by RikaK
16 Aug 2019, 06:16
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 55

DALTON 2018 on x86_64

Back to my favourite topic. I just noticed that Dalton 2018 is out so have checked out Dalton2018.2 and taken it through a build. With intel-fc/2018.3.222 intel-cc/2018.3.222 intel-mkl/2018.3.222 the test suite is giving me 95% tests passed, 24 tests failed out of 496 (I have still to chase down the...
by RikaK
13 Jul 2016, 05:06
Forum: Running Dalton
Topic: SOPPA ECD
Replies: 5
Views: 8113

Re: SOPPA ECD

I thought that it would work, but I cannot be sure, that someone turned it off for the last release.
Hi Stephan,
Ran the same through Dalton 2016.2 and still:
Incompatible input. ECD cannot be calculated with SOPPA
Any further news on availability?
Mvh,
Rika
by RikaK
03 Jun 2016, 23:28
Forum: Running Dalton
Topic: SOPPA ECD
Replies: 5
Views: 8113

Re: SOPPA ECD

Hi Stephan,
Attached is the Dalton ECD test example (prop_ecd) SOPPAfied.
Cheers,
Rika
by RikaK
03 Jun 2016, 03:42
Forum: Running Dalton
Topic: SOPPA ECD
Replies: 5
Views: 8113

SOPPA ECD

Hello, I have been reading the SOPPA NMR thread with interest as I finally managed to push through my .SOPPA(CC2) calculation, after several memory fails, with 48 GB memory only to hit the SEVERE ERROR: Incompatible input. ECD cannot be calculated with SOPPA However, the Dalton manual (p95 under sec...
by RikaK
06 Jan 2016, 11:19
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9977

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 at least 2 MPI processors for proper testing. did you export the DALTON_NUM_MPI_PROCS enviromental varia...
by RikaK
05 Jan 2016, 23:36
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9977

Re: DALTON 2016 on x86_64

> > It's perhaps not entirely surprising that LSDalton shows more failed tests than Dalton (although I admit I'm astounded that every test passes for the latter! ). > Yes, exactly. That was my main motivation for posting. And also because for an earlier Dalton build I found the note "Tested on CentO...
by RikaK
05 Jan 2016, 03:13
Forum: Installing Dalton
Topic: DALTON 2016 on x86_64
Replies: 6
Views: 9977

DALTON 2016 on x86_64

Hello world, Re: "Many tests fail using Intel 2015. Therefore we currently do not recommend to compile Dalton 2016.0 using Intel 2015." FWIW Dalton 2016 successfully built on our x86_64 system running CentOS release 6.7: http://nci.org.au/systems-services/national-facility/peak-system/raijin/detaile...
by RikaK
23 Apr 2015, 14:02
Forum: General discussions
Topic: Performance: MPI (OpenMPI) vs. threaded (OpenMP)
Replies: 9
Views: 13744

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

"Hence the user is asking (I think) "if the library uses 8 threads and 8 times the overall CPU time, why is the walltime the same?" "Why is there no improvement in throughput when apparently the library matrix multiply should be running eight times faster?" And if this is indeed the observation, I a...
by RikaK
15 Mar 2015, 11:46
Forum: Running Dalton
Topic: Why Oxygen is not supported by pcS-n?
Replies: 7
Views: 5529

Re: Why Oxygen is not supported by pcS-n?

Thank you very much. So I just send an email to Dr Frank Jensen to ask if he could provide me this basis file? Yes, I would say so (Frank may even see this forum) unless the other developers know of an official file. In the meantime, you could have a play with the attached. It's my basis from EMSL ...
by RikaK
14 Mar 2015, 23:35
Forum: Running Dalton
Topic: Why Oxygen is not supported by pcS-n?
Replies: 7
Views: 5529

Re: Why Oxygen is not supported by pcS-n?

Hello, I haven't checked Dalton2015 yet but I can run your inputs without that error (though you have an error in your input later on): Atomic type no. 1 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for thi...