[molpro-user] df-lccsd(t) crashes with cc-pVTZ

Jörg Saßmannshausen j.sassmannshausen at ucl.ac.uk
Sun Feb 15 00:15:35 GMT 2015


Dear all,

I am encountering a rather strange problem.

I am doing a single point df-lccsd(t) with both the cc-pVDZ and cc-pVTZ basis 
set. 
Whereas the cc-pVDZ works well without any problems. the one with the cc-pVTZ 
basis set crashes here:

 Ranking of atoms according to Loewdin charges

 Orbital domains

   Orb.   Atom     Charge      Crit.
[ ... ]
  97.1    9 C       1.03       0.000
         48 H       0.82       0.994

 Number of strong pairs:         348
 Number of close pairs:          112     Rmin=      2.652
 Number of weak pairs:           724     Rmin=      3.510
 Number of distant pairs:        771     Rmin=      8.031
 Number of very distant pairs:   190     Rmin=     15.159

By the looks of it the HF is working fine but then it crashes as the CCSD 
level. A HF run is working fine, there are no problems here.

I am using Version 2012.1 of the code (precompiled binary, 

Enclosed is the input file minus the structure:

memory,700,m    !42 GB of total memory, 5.22G per core
SET,CHARGE=1    !charge of the molecule is 0
!SET,ZSYMEL=NOSYM ! turn off symmetry
geomtyp=xyz
geometry
   56
[ ... ]

basis=cc-pvtz,zr=cc-pVtZ-PP

gdirect                    !direct calculations
hf
maxit=300
direct
end                         !Perform HF calculation
df-lccsd(t)                !Perform L-CCSD(T) calculation with density fitting

This is the error message I am getting:

Last System Error Message from Task 2:: Inappropriate ioctl for device                                                                                                                       
  2: ARMCI aborting 769245008 (0x2dd9bf50).                                                                                                                                                  
system error message: Invalid argument                                                                                                                                                       
  8: interrupt(1)                                                                                                                                                                            
Last System Error Message from Task 4:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 6:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 7:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 3:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 1:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 5:: Bad file descriptor                                                                                                                                  
Last System Error Message from Task 0:: Inappropriate ioctl for device                                                                                                                       
  4: ARMCI aborting 2 (0x2).                                                                                                                                                                 
  6: ARMCI aborting 2 (0x2).                                                                                                                                                                 
  7: ARMCI aborting 2 (0x2).                                                                                                                                                                 
  3: ARMCI aborting 2 (0x2).                                                                                                                                                                 
  1: ARMCI aborting 2 (0x2).                                                                                                                                                                 
system error message: Invalid argument                                                                                                                                                       
system error message: Invalid argument                                                                                                                                                       
system error message: Invalid argument                                                                                                                                                       
  0: ARMCI aborting 2 (0x2).                                                                                                                                                                 
system error message: Invalid argument                                                                                                                                                       
system error message: Invalid argument
  5: ARMCI aborting 2 (0x2).
system error message: Invalid argument
system error message: Invalid argument
WaitAll: Child (6486) finished, status=0x100 (exited with code 1).
WaitAll: Child (6495) finished, status=0x100 (exited with code 1).
WaitAll: Child (6490) finished, status=0x100 (exited with code 1).
WaitAll: Child (6494) finished, status=0x100 (exited with code 1).
WaitAll: Child (6493) finished, status=0x100 (exited with code 1).
WaitAll: Child (6487) finished, status=0x100 (exited with code 1).
WaitAll: Child (6492) finished, status=0x100 (exited with code 1).
WaitAll: No children or error in wait?

I should mention that I done similar structures of the molecule before without 
any problems. I also find it odd that it works at the smaller basis set but not 
at the larger one. I have checked that on a different machine with a different 
kernel and the same problem occures. I doubt it is a problem with the file 
system and previous runs were ok on the same machine.

Any ideas of what is going wrong here?

All the best from a grey London

Jörg

-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassmannshausen at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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