Molcas Forum

meilani.wibowo

Member

Registered: 2015-11-25

Posts: 9

[SOLVED] rc= _MEMORY_ERROR_ ---

Hello all,
I am running a quite big calculation, i.e. RASSCF/RASPT2(30,2,2;10,8,8) for a particular system. In the RASSCF program, it is printed the number of CSF and determinants, i.e. 4965184 and 11174016. Before running the first iteration, I got the following,

MA error: MA_allocate_heap: block 'I4', not enough space to allocate 1605728 bytes
MA failed to allocate a memory block.

Is there any way to increase the memory block in this case? I have tried with MOLCASMEM 2000, 4000, and 8000 but did not work (I think that this should not be the problem).
Thanks in advance, regards,
Meilani.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] rc= _MEMORY_ERROR_ ---

What does the header of the RASSCF program say in the output? It should be something like:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module RASSCF with 2048 MB of memory
                                              at 09:37:10 Thu Aug  4 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

If the memory reported here doesn't change, you are not changing anything. Try setting MOLCAS_MEM instead. But as far as I know MOLCASMEM should work too, so maybe there's something else going on...

meilani.wibowo

Member

Registered: 2015-11-25

Posts: 9

Re: [SOLVED] rc= _MEMORY_ERROR_ ---

Hi Ignacio,
Thank you for the reply. Problem solved. The problem was the underscore but I do not understand why this should be a problem.