Dear users,
I've found similar threads but not quite what I want.
If my CCSD(T) calculation (TM 7.0) hit the walltime during the calculation of triples (CCSD-part was completed). Can I simply restart that calculation or do I need to delete some files first or did I had to use a specific keyword to be able to restart it (which I probably did not as Im not very experienced with TM).
Or do I have to do the hardway and do the whole calculation again?
Here is my input control file:
$maxcor 10000
$coord file=coord
$scfconv 10
$cbas file=auxbasis
$atoms
c 2-2,6,9,13,16,20 \
cbas = c aug-cc-pVTZ \
basis = c aug-cc-pVTZ
o 5-5,12,19 \
cbas = o aug-cc-pVTZ \
basis = o aug-cc-pVTZ
h 1-1,3-4,7-8,10-11,14-15,17-18,21-23 \
cbas = h aug-cc-pVTZ \
basis = h aug-cc-pVTZ
$cosmo_out file=job_notRun_1.cosmo
$title tgbbgt
$lastdiag
$basis file=basis
$operating system unix
$denconv 1d-8
$tmole
$optimize
internal off
redundant off
cartesian on
global off
$symmetry c1
$grad file=gradient
$scfmo file=mos
$ricc2
ccsd(t)
$scfdamp start=0.700 step=0.050 min=0.100
$freeze
implicit core= 9 virt= 0
$subtitle
SP,CCSD(T)/RI,charge 0,c1,aug-cc-pVTZ,
$rundimensions
dim(fock,dens)=359304
natoms=23
nshell=252
nbf(CAO)=845
nbf(AO)=736
dim(trafo[SAO<-->AO/CAO])=1063
rhfshells=1
$closed shells
a 1-37 ( 2 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$forceinit on
diag=default
$forceapprox file=forceapprox
$energy file=energy
$lock off
$actual step ccsdf12
$orbital_max_rnorm 0.10963372954648E-07
$last SCF energy change = -460.07079
$charge from dscf
-0.000 (not to be modified here)
$dipole from dscf
x 0.00271883745107 y -0.01824927750582 z -0.14632785715261 a.u.
| dipole | = 0.3748761438 debye
$end
It looks like when I simply start to run the job again he kind of realizes that the CCSD part is already done and tries to go on as the output file says now the following:
"restarted calculation begins with wavefunction model nb. 1 which is CCSD(T)
**************************************************************************
* *
* OPTIMIZATION OF THE GROUND STATE CLUSTER AMPLITUDES *
* *
**************************************************************************
threshold for screening of BF intermediate: 0.56E-16
restart CCSD(T) from CCSD amplitudes found on the R0 file.
remaining residual norm is 0.14E-06
CCSD restart energy: -461.9209156901
Iter. CCSD energy Norm(Omega) Norm(t1) Norm(t2) cpu wall"
But then it seems like it did not do anything further and got aborted on the computer cluster. Tried to check all the files to see what the problem is/was but kind find anything.
Thanks for any help,
Punix
