Hi Edoapra,
Since you asked about memory, I tried to add
memory 1000 mb
to the input and it is running smoothly:
...
HESSIAN: the one electron contributions are done in 32.8s
HESSIAN: 2-el 1st deriv. term done in 853.3s
HESSIAN: 2-el 2nd deriv. term done in 3452.0s
stpr_wrt_fd_from_sq: overwrite of existing file:./grafted-2-bigger.hess
stpr_wrt_fd_dipole: overwrite of existing file./grafted-2-bigger.fd_ddipole
HESSIAN: the two electron contributions are done in 9059.3s
NWChem CPHF Module
------------------
scftype = RHF
nclosed = 68
nopen = 0
variables = 22644
# of vectors = 90
tolerance = 0.10D-03
level shift = 0.00D+00
max iterations = 50
max subspace = 900
Grid integrated density: 136.000034950831
Requested integration accuracy: 0.10E-13
SCF residual: 9.9248468389931952E-005
Iterative solution of linear equations
No. of variables 22644
No. of equations 90
Maximum subspace 900
Iterations 50
Convergence 1.0D-04
Start time 21952.0
iter nsub residual time
---- ------ -------- ---------
1 90 2.56D-01 29872.6
2 180 2.65D-01 37662.0
...
I will post here the complete output if it fails again.
In the meantime, thanks Edoapra!
All the best,
Felipe
|