Hi Adf'ers,

                I'm running some jobs to gain insight into the linear scaling option
included into ADF. My system is a transition metal cluster having about
50
atoms. Even though the job reach (acceptable) scf convergence (using
smearq), it doesn't end normally due to some memory problem:

    =========================================================
   Workspace Manager Error Exit
   ---------------------------------------------------------
   iraloc: exceeded maximum memory
   alloc integ FitIntegrals%_data
   length= 14928045, istart= 320881206
   Memory left: 47646384
   =========================================================

                An analysis involving integer, real, logical, and string allocation
follows and then the program prints

   Total memory: 83886080
   Free memory: 47646384

                And finally,

   ADF EXIT called
   iraloc: exceeded maximum memory

                I guess that this problem should be worked out using a larger value of
maxmemoryusage, but my question is, how can I learn from the output what
maxmemoryusage value is the optimal one?
                Any hints will be appreciated.
                Regards,

                                                                        Reinaldo
Received on 2003-06-10 12:18:30