Molcas Forum

adamjaros

Member

Registered: 2023-06-13

Posts: 1

Memory problem

Dear users,

I've encountered a weird error recently. My calculation was asking for more memory, so I gave it more both through the MOLCAS_MEM variable and SGE queuing system. Interestingly, the calculation fails nevertheless and the output has some contradictory information, see below.

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

                                              &RASSCF

                                   only a single process is used
                       available to each process: 300 GB of memory, 1 thread?
                                            pid: 3114309
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

  Orbital specification was read from input.
?mma_allo_?D: error: out-of-memory
label: CTS
  available (kB):      5199041
  required  (kB):      64990640

According to the output, 300 GB of memory should be available. Instead is says it's limited to 5 GB and asks for 65 GB.

Version is OpenMolcas 23.02, compiled with following:

C Compiler ID: GNU
C flags: -std=gnu99
Fortran Compiler ID: GNU
Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576

Can anyone help? Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Memory problem

The available and required amounts are meant at that particular time in the code, i.e. after allocating some stuff (I guess), there were only 5 GB left, and it needed more. There's no guarantee that if it succeeds everything will be fine, it may still fail when it needs to allocate something else.