Multicore convergence problem


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Input file for the DFT calculation is

title "A-T dimer"

echo

start at
memory total 10000 mb stack 9000 mb heap 100 mb global 900 mb noverify
echo

geometry "at" units angstroms noautosym nocenter noautoz
N    -0.40954188    -0.94934311     0.00000000
C    -1.63660831    -1.55942716     0.00000000
N    -1.90163266    -2.87912830     0.00000000
C    -0.74752258    -3.61165618     0.00000000
C     0.58125701    -3.12668555     0.00000000
C     0.73862323    -1.69715116     0.00000000
N    -0.60888660    -5.00018611     0.00000000
C     0.76436016    -5.26961239     0.00000000
N     1.51635688    -4.17231765     0.00000000
N     1.94577801    -1.07553854     0.00000000
H    -2.50698443    -0.84102108     0.00000000
H    -1.39634054    -5.68625142     0.00000000
H     1.15569280    -6.31989332     0.00000000
H     2.80404900    -1.66924582     0.00000000
H     2.00685017    -0.01048033     0.00000000
N    -0.36195071     1.84704583     0.00000000
C    -1.62459170     2.45114445     0.00000000
N    -1.57382337     3.86330433     0.00000000
C    -0.37972337     4.59025829     0.00000000
C     0.84910055     3.97970073     0.00000000
C     0.88019664     2.49146263     0.00000000
O     1.95509324     1.83794061     0.00000000
O    -2.69481591     1.82289603     0.00000000
C     2.18158402     4.70999678     0.00000000
H    -0.36878337     0.74415905     0.00000000
H    -2.50627834     4.33494136     0.00000000
H    -0.49160533     5.70869938     0.00000000 
H     2.79702259     4.42176642     0.90586101
H     2.04026147     5.83247569     0.00000000
H     2.79702259     4.42176642    -0.90586101
end


basis spherical
* library 6-31++G**
end

basis "cd basis"
* library "Ahlrichs Coulomb Fitting"
end


set geometry "at"
charge 0
dft
  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
  cam 0.33 cam_alpha 0.19 cam_beta 0.46
  odft
  mult 1
  vectors input atomic output "at.movecs"
  convergence density 1d-8 ncydp 1000 damp 10
  grid fine nodisk
  maxiter 1000
end
set lindep:n_dep 0
task dft