TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: cest_la_vie on June 25, 2010, 06:08:47 PM

Title: single point ricc2 riccaux error for large system
Post by: cest_la_vie on June 25, 2010, 06:08:47 PM

Hi,

I've tried to do single point MP2 with parallel ricc2, with TM 6.02, everything is fine with system of 60 atoms, but when increasing size to 80 atoms the run seems fail.
basis set: def2-QZVPP
machine: IBM System x 3550: 2 quad-core Intel "Harpertown" E5420 CPUs and 32GB of shared physical memory per node.
I use 32 cores

control file:

Code: [Select]

$maxcor  3000
$ricc2
mp2 energy only
$statistics  on
$parallel_parameters maxtask = 4000


dscf run properly but ricc2 > ricc2.out give:

Code: [Select]

total memory allocated for calculation of (Q|P)**(-1/2) : 948 MiB


     calculation of (P|Q) ...

 ========================
  internal module stack:
 ------------------------
    ricc2
    riccaux
 ========================
Is is related to memory ?
Thanks for any help!

Title: Re: single point ricc2 riccaux error for large system
Post by: christof.haettig on July 20, 2010, 05:21:31 PM

Dear User,

your output looks a bit strange. I miss the real error message...
Can you please report the problem to your TURBOMOLE reseller (including input and output files)?

Christof