[molpro-user] ERROR on big_normal_ccsd benchmark - trouble in the latest patches

Vitaliy V. Koval smit at ipoc.rsu.ru
Tue Feb 8 12:52:06 GMT 2011

Dear MOLPRO Developers,

I think, I found source of troubles.

I tried to downgrade intel compilers from v. 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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