[molpro-user] An illegal file number error with LUCCSD(T)

[Bradley Welch]

Dear all,

I am attempting to use LUCCSD(T) on an open shell system. The localization
seems to converge and the first  LUCCSD(T) computation completes. When it
moves onto the optimization portion is when the computation stops. I was
wondering if anyone has seen this and what's a possible solution.

This is what the .log and .xml files reported

 ENTERING LOCAL TRIPLES SECTION
 including close pair MP2 amplitudes in Wijk
 computing T2S/ST2S on-the-fly
 Memory available:                       396694419 words
 Memory left for 3ext caching:           395908506 words

 Minimum memory for triples:                660805 words

 Used memory for triples:                 17985121 words
 caching ratio 3-ext integrals:  100.0%
 minimal number of LMOs cached:     10
 estimated number of LMOs cached:   10

 Parallel execution using 4 processors
 Number of tasks=159, Minbatch=1, Maxbatch=1, Batches per procesor=40,
Shared_W=T, Shared_T=T, Dynamic=F

 Triples redundancy list written to record      0.*

 PERCENTAGE OF AMPLITUDE     SINGLE CONTRIBUTION   DOUBLE CONTRIBUTION
CPUTIME(TRIPLE)
      10% finished                0.00009765           -0.48019681
     6.10
      20% finished                0.00031246           -0.48244507
    14.76
      30% finished                0.00095084           -0.48505065
    18.50

 WRITEM: =            1056264152
 ? Error
 ? Illegal file number
 ? The problem occurs in writem

 GLOBAL ERROR fehler on processor   0



The input is below

***,title
memory,400,m
basis=aug-cc-pVDZ
mass,iso
geomtyp=xyz
symmetry,nosym
geometry={
6              ! Number of atoms
CH3O2
 C         -1.2056618237        0.1162405246        0.0000000000
 H         -1.9320972397       -0.6925123421        0.0000000000
 H         -1.2968319958        0.7268207371        0.8953434886
 H         -1.2968319958        0.7268207371       -0.8953434886
 O          0.0863529130       -0.5235535163        0.0000000000
 O          1.0401086142        0.3861391136        0.0000000000
}
gthresh,optgrad=1.d-5,optenerg=1.d-7,energy=1.d-7
WF,25,2,1
df-hf;MAXIT=200
df-luccsd(t)
optg
---
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170417/5b6f8507/attachment.html>