Molcas Forum

esolisrq

Member

Registered: 2017-02-24

Posts: 1

problems with memory

I am trying to run a calculation of a molecule with about 150 atoms and 1800 basis functions.
The problem is always the same in SEWARD, about the memory.
I try with MOLCAS_MEM keyword, using 2000, 3500, 4000, 6000 values and the calculations not work.
The characteristics of the nodes where I run are from 24GB of RAM till 256GB.
I test with de MOLCAS version 8.1 and 8.2
I dont know what to do it. I need help.

The error message is:

MMA failed to allocate a memory block.
--- Stop Module:  seward at Fri Mar  9 19:22:14 2018 /rc= _MEMORY_ERROR_ ---
--- Module seward spent 1 hour and 2 minutes

     Segmentation dump

     ...................................................................................................
     ...................................................................................................
     ....Let me put it this way, Mr. Amor...............................................................
     ....The 9000 series is the most reliable computer ever made........................................
     ....No 9000 computer has ever made a mistake or distorted information..............................
     ....We are all, by any practical definition of the words, foolproof and incapable of error.........
     ...................................................................................................

Non-zero return code - check program input/output
--- Stop Module:  auto at Fri Mar  9 19:22:16 2018 /rc= _MEMORY_ERROR_ ---
--- Module auto spent 1 hour and 2 minutes

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: problems with memory

Try larger values, 1800 basis functions are quite a few. Go up to ~18000 with 24GB RAM and ~192000 with 256GB.