[molpro-user] ERROR on big_normal_ccsd benchmark - trouble in the latest patches
MayAJ1 at cardiff.ac.uk
Wed Feb 16 09:38:46 GMT 2011
This is hopefully fixed with patch 2010.1.fixes10.
On 08/02/11 12:52, Vitaliy V. Koval wrote:
> Dear MOLPRO Developers,
> I think, I found source of troubles.
> I tried to downgrade intel compilers from v.184.108.40.206 to v.11.1.075.
> GA is 4.3.3 with tcgmsg.
> Molpro2010.1 Patch level 14.
> But result of benchmark big_normal_ccsd on 4 cores is the same:
> ? Error
> ? Field CCDIIS not defined in mpp_state=2
> ? The problem occurs in add_mpptim
> But the test works fine on 1 core.
> Then I removed last patches and recompiled molpro with compilers v.12.
> So installed patches: auth2 fix2838 fixes fixes2 fixes3 fixes4 fixes5.
> And benchmark big_normal_ccsd running on 4 cores without ERROR!
> So, it seems that latest patches have problem in parallel mode.
> Yours faithfully,
> Vitaliy Koval.
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> Molpro-user at molpro.net
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