Hello everyone,
i need some help regarding my singlepoint calculations and hope you can help me out.
i try to perform singlepoint calculations using ccsd(t)-pVTZ with BSSE correction. However, it seems that within the calculation step an I/O-error occurs on a temp-file that actually should be there and accessible...
My control file for this calculation looks like:
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$frag file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
c 1-6,13-18 \
basis =c cc-pVTZ \
cbas =c cc-pVTZ \
cabs =c cc-pVTZ \
jkbas =c cc-pVTZ
h 7-12,20-24 \
basis =h cc-pVTZ \
cbas =h cc-pVTZ \
cabs =h cc-pVTZ \
jkbas =h cc-pVTZ
cl 19 \
basis =cl cc-pVTZ-F12 \
cbas =cl cc-pVTZ-F12 \
cabs =cl cc-pVTZ-F12 \
jkbas =cl cc-pVTZ-F12
$basis file=basis
$scfmo file=mos
$closed shells
a 1-50 ( 2 )
$scfiterlimit 400
$scfconv 8
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 8000 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$denconv 0.10000000E-06
$ricc2
ccsd(t)
$freeze
implicit core= 17 virt= 0
$cbas file=auxbasis
$cabs file=auxbasis
$jkbas file=auxbasis
$rir12
ansatz 2
ccsdapprox ccsd(f12*)
no_f12metric
r12model B
comaprox F+K
cabs svd 1.0000E-08
examp fixed noflip
corrfac LCG
cabsingles on
$lcg
nlcg 6
slater 1.4000
$rundimensions
natoms=24
nbf(CAO)=657
nbf(AO)=576
$last step define
I then run the calculation process using:
jobbsse -gcart 4 -level ccsdf12
So within the calculation step, TURBOMOLE tries to access the temp-files and always throws the error:
++ Starting calculation of 4-idx integrals.++
did not find file:"RIR12_3idx_f+.i.p.A.Re"
Error while opening file: RIR12_3idx_f+.i.p.A.Re
================================== I/O error =================================
I/O module: open_da
last action: open direct access file RIR12_3idx_f+.i.p.A.Re
unit: 17
I/O status: 0
internal status: used
internal filename:RIR12_3idx_f+.i.p.A.Re
file is not yet open
intended record length: 7358976
So the ccsdf12 step ends abnormally for each bsse calculation and the job ends with this error...
The whole job runs with the SMP module on a cluster node using 48 cores with 8k RAM per core and 2TB scratch space.
So my question is:
Is it just an accessibility-problem since i run the calculations on a cluster system...
or is there a fundamental error in my define and calculation setup.
I hope you can help me out.
Thanks in advance,
Marc
