Molcas Forum

rdykstra

Member

Registered: 2019-06-05

Posts: 3

Caspt2 calculation throwing Error in Get_Ln

Hello,

I am currently trying to run a caspt2 calculation on an iron complez with the following input:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

 &gateway 
    Coord
    ...
    Basis
    ANO-RCC
    Group
    Nosym 
  &SEWARD 
  &RASSCF
    Spin
      3 
    nactel  
      10  0  0 
    inactive
      94 
    ras2  
      11 
    ciroot  
      1 1
      1
    Outorbitals
    Canonical orbitals
  &CASPT2
    maxiter 
      40 
    multistate
      1  1 
  &RASSI  

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Initially the calculation gave the following error:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

  *** Error in MKSRT1 ***
  Insufficient memory
  nBin exceeds limits (nBin>mxBin)

 nBin=                10885
 mxBin=                 2048

 Increase MOLCAS_MEM and try again!

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

I then increased the memory allocated to the calculation and the program gave me this:

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

EOF reached for file=stdin                                                                                                                                                                                                                                                           
#    Error in Get_Ln                                        

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Any help would be reatly appreciated!

Thanks,

Ryan

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Caspt2 calculation throwing Error in Get_Ln

ANO-RCC is a huge basis set. Are you sure you don't want some reasonable contraction like ANO-RCC-VTZP?

The error looks like something is wrong with the input. Which program is failing, seward, rasscf, caspt2, rassi?

rdykstra

Member

Registered: 2019-06-05

Posts: 3

Re: Caspt2 calculation throwing Error in Get_Ln

The program is failing in the Gateway section:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &GATEWAY

                       only a single process is used, running in SERIAL mode
                        available to each process: 22 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

EOF reached for file=stdin                                                                                                                                                                                                                                                           
 ###############################################################################
 ###############################################################################
 ###                                                                         
 ###                                                                         
 ###    Error in Get_Ln                                                      
 ###                                                                       
 ###                                                                         
 ###############################################################################
 ###############################################################################
--- Stop Module:  gateway at Sat May 25 11:37:37 2019 /rc= _INPUT_ERROR_ ---
--- Module gateway spent 7 seconds 
Non-zero return code - check program input/output
--- Stop Module:  auto at Sat May 25 11:37:38 2019 /rc= _INPUT_ERROR_ ---
--- Module auto spent 10 seconds

rdykstra

Member

Registered: 2019-06-05

Posts: 3

Re: Caspt2 calculation throwing Error in Get_Ln

I will try to rerun the calculation with the truncated basis set.