Molcas Forum

bass

Member

Registered: 2018-12-05

Posts: 11

Seward: Cholesky decomposition of ERIs

Dear team,
I'm trying to do some calculations using RASSCF and RASSI which include (SEWARD) and (RASSC or RASSI). In both options i faced an error and the calculations were aborted as following:

--------------------------------------------

 Nuclear Potential Energy            861.24144105 au


      Basis set specifications :
      Symmetry species         a  
      Basis functions          419

MOLCAS cannot get 18855086519 bytes of memory !
MOLCAS cannot get 18855086519 bytes of memory !
MOLCAS cannot get 18855086519 bytes of memory !
MOLCAS cannot get 18855086519 bytes of memory !
MOLCAS cannot get 16969577868 bytes of memory !
MOLCAS cannot get 15272620082 bytes of memory !
MOLCAS cannot get 18855086519 bytes of memory !
MOLCAS cannot get 18855086519 bytes of memory !

-----------------------------------------------------------------------------------------
and this warning was appeared in status output file:

(Seward: Cholesky decomposition of ERIs)

how can i solve this abortion please?

thanks a lot

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Seward: Cholesky decomposition of ERIs

You probably need more memory (increase MOLCAS_MEM)

bass

Member

Registered: 2018-12-05

Posts: 11

Re: Seward: Cholesky decomposition of ERIs

thank you Ignacio for you response
there are two memory input one is in input file :
---------------------------------------------
> export MOLCAS_MEM=5000
> export MOLCAS_PRINT=2
> export MOLCAS_MOLDEN=ON
---------------------------------------------
and the other one is in (.pbs) submission file:
---------------------------------------------
           MOLCAS_CPUS = 72                 
  |        MOLCAS_MEM = 20000               
  |        MOLCAS_DISK = 4000000
---------------------------------------------

which one i need to increase?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Seward: Cholesky decomposition of ERIs

Probably the one in the input file. Check the output, it should say how much memory it is using in the header of each program.

bass

Member

Registered: 2018-12-05

Posts: 11

Re: Seward: Cholesky decomposition of ERIs

yah
Thank you so much