Author Topic: aoforce stops during construction of vectors  (Read 4503 times)

bogac

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aoforce stops during construction of vectors
« on: April 20, 2015, 03:46:02 PM »
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.

antti_karttunen

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Re: aoforce stops during construction of vectors
« Reply #1 on: April 20, 2015, 07:23:40 PM »
Hi,

You could in principle run out of disk space, although this is not probably for 70-80 atoms. What does the stderr output say? This often gets directed into some queue system log if you have not explicitly directed it elsewhere (aoforce > aof.out 2> aof.err). Also, what is your Turbomole version?

Best,
Antti

uwe

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Re: aoforce stops during construction of vectors
« Reply #2 on: April 21, 2015, 11:22:21 AM »
Hi,

if the job stops after the memory settings, and if you do not see an error message, it is quite likely that the Linux system killed the job because of memory limitations. Probably your user limits are too low, see: http://www.turbo-forum.com/index.php/topic,23.0.html

Regards,

Uwe

bogac

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Re: aoforce stops during construction of vectors
« Reply #3 on: April 21, 2015, 01:48:43 PM »
Dear all,

It has happened as exactly you have said uwe. Reducing maxcor helped me to solve the problem. Thank you very much for your help.  I have also set the limitations to unlimited. I will check if it is going to help.

Kindest regards,

bogac