Dear. MS users
I have been faced serious problem when i performed TDDFT calcualtions in Dmol3 code.
I've tried to calculated very big size molecules (the basis set is more than 6000) with single point TDDFT calcualtions
The input file is following as
# Task parameters
Calculate energy
Symmetry on
Max_memory 1900
# Electronic parameters
Spin_polarization restricted
Charge 0
Basis dnp
basis_version basfile_v4.4
Pseudopotential ecp
Functional gga(p91)
Aux_density octupole
Integration_grid coarse
Occupation fermi
Cutoff_Global 3.4000 angstrom
Scf_density_convergence 1.0000e-004
Scf_charge_mixing 0.2000
Scf_iterations 50
Scf_diis 6 pulay
# Print options
Print eigval_last_it
# Calculated properties
Tddft 15
Tddft_xc singlet_alda
However, The problem is that i can't obtained completetly finished outmol file during the calculation. Namley, the SCF calcualtion is well finished but i can't not obtain the TDDFT calculation result in outmol file
There is error message in outmol file.
Energy components:
Sum of atomic energies = -21813.5675624Ha
Kinetic = -85.5980328Ha
Electrostatic = -47.8509503Ha
Exchange-correlation = 28.1402327Ha
Spin polarization = 22.8338689Ha
Ef -21896.042444Ha -82.4748816Ha 3.17E-05 55.6m 23
df binding energy -82.4748816Ha -2244.25667eV -51754.803kcal/mol
+++ Entering Properties Section +++
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
HP-MPI licensed for Accelrys.
Host 0 -- ip 192.168.1.11 -- ranks 0 - 7
Host 1 -- ip 192.168.1.2 -- ranks 8 - 15
Host 2 -- ip 192.168.1.24 -- ranks 16 - 23
host | 0 1 2
======|================
0 : SHM TCP TCP
1 : TCP SHM TCP
2 : TCP TCP SHM
Prot - All Intra-node communication is: SHM
Prot - All Inter-node communication is: TCP
Checked out license feature: MS_dmol
MPI Application rank 0 killed before MPI_Finalize() with signal 9
MPI Application rank 8 exited before MPI_Finalize() with status 0
Killed by signal 15.
Would you someone tell me about solution of this problem???
PS. I've try to increase the max memeory but it doesn't work
