Dalton memory error MEMGET ERROR

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Zeljka.San
Posts: 44
Joined: 13 Mar 2014, 16:24
First name(s): Zeljka
Last name(s): Sanader
Affiliation: University of Split
Country: Croatia

Dalton memory error MEMGET ERROR

Post by Zeljka.San » 30 Jun 2014, 08:55

Hi,

I am having some memory issues. I am calculating two photon spectra for rather large system and after about month of calculation I got following error in my calculation:

QRLRVE: SINGLET SOLUTION FOR SYMMETRY 1 LABEL ZDIPLEN FREQUENCY 0.815931D-01
@ QRLRVE: << XDIPLEN ; ZDIPLEN >> ( 0.08159): -59.3424719506
@ QRLRVE: << YDIPLEN ; ZDIPLEN >> ( 0.08159): -27.7544814917
@ QRLRVE: << ZDIPLEN ; ZDIPLEN >> ( 0.08159): 877.813556369

MEMGET ERROR, insufficient free space for next allocation
( Need: 8854586, available (LFREE): 4470950 )

QTRACE dump of internal trace stack

========================
level module
========================
14 MEMGET2
13 HER_PARDRV
12 PARDRV
11 HRFCK1
10 HERFCK
9 SIRFCK
8 Q3FOCK
7 E3INIT
6 T3DRV
5 QRSMO
4 QRCALC
3 RSPDRV
2 DALTON
1 DALTON main
========================

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---

First, I would like to know is there any way to continue this calculation from last point or I have to start all over from the beginning? If there is a way to continue this calculation can you give me directions how to proceed?

Second, I am calculating this job on 16 cores node with around 96 GB of free ram and around 48 GB of swap space. So can you help me to set parameters -mb and -nb for master and slave processes so I can avoid this error in future?

Thank you very much.
Željka

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