Dear all,
I am having a weird problem that I do not understand the reason at all. I am running a aoforce on systems which have 70-80 atoms in average containing an iron. I use DFT with B3-LYP.
The calculation stops during the contruction of vectors without giving any errors.
CONSTRUCTING second deriv. of 2e energy -> Hessian
treating Coulomb (and exchange) contribution
integrals will be neglected if total contribution < 6.385696040868455E-011
...terminated. cpu: 1.53 wall: 1021.06
treating exchange-correlation contribution
...terminated. cpu: 1.73 wall: 3898.94
CONSTRUCTING S(i,j)xi
...terminated. cpu: 5.65 wall: 5.72
CONSTRUCTING <i|x,y,z|j>*S(i,j)xi -> Dip. deriv.
...terminated. cpu: 0.63 wall: 0.63
CONSTRUCTING epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian
...terminated. cpu: 1.27 wall: 1.27
CONSTRUCTING G(a,i)[S(k,l)xi] -> RHS
G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian
Maximum core memory set to 2000 MB
This corresponds to 212 vectors in CAO basis
I have $maxcor 2000 in my control file as you can see. Do you have any idea what might be causing this error. I have enough memory on the cluster, and my submitting scripts are fine.
Thank you very much for your help.