[molpro-user] Calculation suddendly stops

[Ulises Miranda]

Good evening, dear users.
I am trying to calculate a diatomic molecule at MCSCF/MRCI level. I first
calculated the atomic energy and then I moved to the molecule. When I send
the job for the molecule it starts correctly but suddendly it stops at the
point:

NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   17501927.     BUFFER LENGTH:
32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:   17501927      RECORD LENGTH:
524288

 Memory used in sort:      18.06 MW

 SORT1 READ   219333672. AND WROTE    11960884. INTEGRALS IN     35 RECORDS.
CPU TIME:    31.46 SEC, REAL TIME:    38.12 SEC

and it does not send an error. When checking the calculation status it
changes from "R" to "C". The output file does not mention any error. Two
files are created, the first one is "DimeroSc.e15198", which says:

Exit code -5 signaled from compute040
Killing remote processes...MPI process terminated unexpectedly
Last System Error Message from Task 2:: No such file or directory
[2] [MPI Abort by user] Aborting Program!
Last System Error Message from Task 4:: No such file or directory
[4] [MPI Abort by user] Aborting Program!
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
DONE

and  the other one is "DimeroSc.o15198", whichs says:

----------------------------------------
Begin PBS Prologue Fri Dec 18 19:41:07 CST 2009 1261186867
Job ID:         15198.mgt
Username:       i_ks258
Group:          unam
Nodes:          compute037 compute038 compute039 compute040
End PBS Prologue Fri Dec 18 19:41:07 CST 2009 1261186867
----------------------------------------
/home/unam/i_ks258/molpro_dir
/var/spool/torque/aux//15198.mgt
2:SigIntHandler: interrupt signal was caught: 2
2:SigIntHandler: abort signal was caught: cleaning up: 2
4:SigIntHandler: interrupt signal was caught: 2
4:SigIntHandler: abort signal was caught: cleaning up: 2
3:Terminate signal was sent, status=: 15
6:Terminate signal was sent, status=: 15
5:Terminate signal was sent, status=: 15
1:Terminate signal was sent, status=: 15
7:Terminate signal was sent, status=: 15
----------------------------------------
Begin PBS Epilogue Fri Dec 18 19:47:40 CST 2009 1261187260
Job ID:         15198.mgt
Username:       i_ks258
Group:          unam
Job Name:       DimeroSc
Session:        3714
Limits:
cput=2500:00:00,neednodes=4:ppn=8,nodes=4:ppn=8,walltime=5000:00:00
Resources:      cput=00:00:00,mem=8180kb,vmem=101792kb,walltime=00:06:28
Queue:          full
Account:
Nodes:  compute037 compute038 compute039 compute040
Killing leftovers...

End PBS Epilogue Fri Dec 18 19:47:40 CST 2009 1261187260
----------------------------------------

Could anybody tell me, please, how can I know where the error is?
Thank you very much.

Ulises Miranda Ordoñez
Universidad Nacional Autonoma de Mexico
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20091218/c93daec4/attachment.html>