[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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