[molpro-user] CCSD(T) job crash

[Andrew Mukhanov]

Dear members of Molpro community,
I have a problem with the large (5Z) basis set CCSD(T) job for a
low-symmetry (C_s) ScF3 molecular geometry. There are no problems with the
TZ and QZ basis set jobs for the same geometry .

The input is:
******************************************************
 ***,ScF3 CCSD(T), F aug-cc-pV5Z-DK Sc cc-pwCV5Z-DK
 memory,800,M
 GTHRESH,ENERGY=1.0D-10
 GTHRESH,ONEINT=1.0e-18
 GTHRESH,TWOINT=1.0e-18
 GTHRESH,prefac=1.0d-15
 GTHRESH,orbital=1.0d-10
 dkroll=1
 geomtyp=xyz
 geometry={
 4

 Sc     0.0000000000000     0.0000000000000     0.0170823080240
 F      1.8420121778718     0.0000000000000    -0.0134739529400
 F     -0.9210060889359    -1.5952293401170    -0.0134739529400
 F     -0.9210060889359     1.5952293401170    -0.0134739529400
 }
 basis={
 spdfghi,SC,WCV5Z-DK;c;
 spdfgh,F,V5Z-DK;c;
 s,F,0.0806000;
 p,F,0.0550000;
 d,F,0.1720000;
 f,F,0.3310000;
 g,F,0.6630000;
 h,F,1.3260000;
 }
 {rhf,MAXIT=250;
 WF,48,1,0
 }
 {ccsd(t),MAXIT=150;
 DIIS,1,1,5,2
 CORE,6,2
 }
****************************************************************
The job crashes in the CCSD routine:

***********************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J.
Werner, 1991, M. Deegan, P.J. Knowles, 1992

 Convergence thresholds:  THRVAR = 1.00D-14  THRDEN = 1.00D-10
 CCSD(T)     terms to be evaluated (factor= 1.000)

 Number of core orbitals:           8 (   6   2 )
 Number of closed-shell orbitals:  16 (  10   6 )
 Number of external orbitals:     568 ( 315 253 )

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state
1.1)
 Number of N-1 electron functions:              16
 Number of N-2 electron functions:             136
 Number of singly external CSFs:              4668
 Number of doubly external CSFs:          20667856
 Total number of CSFs:                    20672525

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:              12.20 MB
 Length of 3-ext integral record:             0.00 MB

 For full I/O caching in triples, increase memory by944233811 words to1744.5
Mword
***************************************************************
with the following message:
***************************************************************
/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=49
   -master, len=7
        s2, len=2
     43342, len=5
         2, len=1
         2, len=1
         0, len=1
         0, len=1
/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe, len=49
   -master, len=7
        s2, len=2
     53998, len=5
         2, len=1
         2, len=1
         1, len=1
         1, len=1
tmp = /home/sol/pdir//usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe.p
 Creating: host=s2, user=sol,
           file=/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=43342
 Creating: host=s2, user=sol,
           file=/usr/local/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=53998
  2: interrupt(1)
1:SigIntHandler: interrupt signal was caught: 2
1:SigIntHandler: interrupt signal was caught: 2
Last System Error Message from Task 1:: Bad file descriptor
  1: ARMCI aborting 2 (0x2).
  1: ARMCI aborting 2 (0x2).
system error message: Bad file descriptor
WaitAll: Child (21964) finished, status=0x100 (exited with code 1).
WaitAll: No children or error in wait?
*********************************************************************

I would highly appreciate your advice.
Thank you

Andrew Mukhanov
PhD Student
Laboratory of Quantum Chemistry
Ivanovo State University of Chemistry and Technology
Russia
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