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DALTON 2018 on x86_64

Posted: 16 Aug 2019, 06:16
by RikaK
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 failures).
But as our system guys are now going zero-tolerance on test-suite failures is there a recommended compiler version for the test-suite to pass?
Dalton used to provide such a recommendation in the past which I found helpful but I couldn't immediately see one (apart from "Don't use Intel 2015") for Dalton 2018.

The following tests FAILED:
340 - choles_ccsdpt_energy (Failed)
422 - cc2_r12_aux_ne (Failed)
435 - cc2_r12_aux_ch4_cbs1 (Failed)
437 - cc2_r12_aux_ch4_cbs3 (Failed)
440 - ccsdr12_bh_direct (Failed)
441 - ccsdr12_n2_direct (Failed)
442 - ccsdr12_bh (Failed)
443 - ccsdr12_n2 (Failed)
446 - ccsdr12_n2_sym_exc (Failed)
447 - ccsdr12_n2_sym_exc_lhtr (Failed)
449 - ccsdr12_n2_gamma (Failed)
450 - ccsdr12_n2_gamma2 (Failed)
451 - ccsdr12_h2o_gamma (Failed)
452 - ccsdr12_h2o_gamma2 (Failed)
453 - ccsdr12_be (Failed)
454 - cc3r12_n2_sym_exc (Failed)
455 - cc3r12_n2_sym_exc_lhtr (Failed)
456 - cc3r12_n2_sym_exc_tight (Failed)
457 - cc3r12_n2_sym_exc_lhtr_tight (Failed)
487 - benchmark_eri_adz (Timeout)
489 - benchmark_eri_atzs (Failed)
491 - benchmark_eri_r12xl (Timeout)
492 - benchmark_her_adz (Timeout)
494 - benchmark_her_atzs (Timeout)
Errors while running CTest

Re: DALTON 2018 on x86_64

Posted: 16 Aug 2019, 09:43
by magnus
I can reproduce these errors and had to go all the way back to compiler version 15 (specifically tested 15.0.3) which corresponds to 2015 update 3.

Re: DALTON 2018 on x86_64

Posted: 16 Aug 2019, 09:50
by magnus
I've created an issue for this: https://gitlab.com/dalton/dalton/issues/101

Re: DALTON 2018 on x86_64

Posted: 17 Aug 2019, 01:37
by RikaK
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 fail using Intel 2015. Therefore we currently do not recommend to compile Dalton 2018.1 using Intel 2015." advice though.
Cheers,
Rika
PS And I was going to say that I have just tried intel2019 but I see from gitlab issues that you have too.

Re: DALTON 2018 on x86_64

Posted: 17 Aug 2019, 18:26
by magnus
Ah yes, that is an oversight. We had some issues with Intel 2015 but that was a long time ago. The documentation is not up to date.

Re: DALTON 2018 on x86_64

Posted: 18 Aug 2019, 08:34
by taylor
Update3 for the 2015 compiler is fine, and most of the time so is 2016.U0 (to my surprise...). No comment on more recent Intel compilers because we have issues with licences that involve a four-way dialog between Intel, Dell, people who are no longer here, and ourselves. Oh, and university purchasing.

Meanwhile, I posted a question about the latest Portland Group compilers on the developer's forum three months ago: no replies, which suggests no-one is using the pgroup compilers??

Best regards
Pete