Hi everyone
I use DMol3 to optimize my structure.And I submit my job to workstation where has MS 6.0 intalled.But the job stoped in first step with this error"rank 3 in job 1  node01_44425   caused collective abort of all ranks exit status of rank 3: killed by signal 6".At first, I thought it was lack of memory,howerever, I still got this error when the Max_memory was increased to 20 G .I used GGA to optimize my structure, it is ok, but when I changed to b3lyp I got this error.What is wrong?Here is my input and part of my output.The attachment is my structure opitimized with GGA.

# Task parameters
Calculate                     optimize
Opt_energy_convergence        2.0000e-005
Opt_gradient_convergence      4.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
Opt_iterations                200
Opt_max_displacement          0.3000 A
Initial_hessian               improved
Symmetry                      off
Max_memory                    20480

# Electronic parameters
Spin_polarization             unrestricted
Spin                          0
Charge                        0
Basis                         dnd
Pseudopotential               none
Functional                    b3lyp umesh=xcoarse minu=-3
Aux_density                   octupole
Integration_grid              medium
Occupation                    thermal 0.0050
Cutoff_Global                 3.3000 angstrom
Scf_density_convergence       1.0000e-005
Scf_charge_mixing             0.2000 10. 301
Scf_spin_mixing               0.5000
Scf_iterations                300
Scf_diis                      off

# Print options
Print                         eigval_last_it

# Calculated properties
Print_eigval_window           -1.d9
Plot                          homo
Plot                          lumo
Plot                          density
Grid                          msbox  3 0.2500 0.2500 0.2500 3.0000


output
Message: Generating delocalized internals
  
  MDF file does not exist.
  Generating automatic internal coordinates.
  Message: Number degrees of freedom was redefined          225

*** OPTIMIZATION USES DELOCALIZED INTERNALS ***

 The preliminary size of active space is :     225
 There are :          225  degrees of freedom
 There are likely:    493  primitive internals

Message: Generation of delocalized internals is successful
Message: Generating Coulomb integrals
Checked out license feature: MS_dmol_site [for msi] (1 copy)

rank 3 in job 1  node01_44425   caused collective abort of all ranks
  exit status of rank 3: killed by signal 6 

DMol3.pl message: DMol3 job finished in 2 hr 2 min 51 sec.