Dear All,
I am calculating the vibrational frequcencies for a molecule (with 40 atoms) using M06-2X functional. But the job stops at following:
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CONSTRUCTING G(a,i)[S(k,l)xi] -> RHS
G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian
Maximum core memory set to 1000 MB
This corresponds to 604 vectors in CAO basis.
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Following is my control file and the start-job file.
control file:
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$lastdiag
$rundimensions
dim(fock,dens)=108423
natoms=48
nshell=212
nbf(CAO)=464
dim(trafo[SAO<-->AO/CAO])=508
rhfshells=1
$energy file=energy
$scfdump
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$maxcor 1000
$dft
functional m062x
gridsize m4
$subtitle
SP,DFT/no-RI,M062X,charge 0,c1,6-31G**,FREQ
$dipole from dscf
x 2.84920221414984 y 0.56454024245295 z 0.77330933912435 a.u.
| dipole | = 7.6399685176 debye
$scfiterlimit 30
$coord file=coord
$jbas file=auxbasis
$thime 5
$scfconv 6
$charge from dscf
-0.000 (not to be modified here)
$scforbitalshift automatic=.1
$grad file=gradient
$optimize
internal off
redundant off
cartesian on
global off
$symmetry c1
$tmole
$basis file=basis
$cosmo_out file=job_notRun_503.cosmo
$scfmo file=mos
$title tmolecal
$atoms
o 35 \
basis = o 6-31G**
s 34 \
basis = s 6-31G**
h 13-32,36,44-48 \
basis = h 6-31G**
n 33-33,41-43 \
basis = n 6-31G**
c 1-12,37-40 \
basis = c 6-31G**
$scfdamp start=0.700 step=0.050 min=0.100
$operating system unix
$thize 0.10000000E-04
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$last SCF energy change = -1317.4457
$closed shells
a 1-87 ( 2 )
$actual step force
$orbital_max_rnorm 0.33944529946641E-05
$restart off
$end
------------------------------------------------------------------
Start-job file
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#!/bin/sh
ulimit -s unlimited
export PARA_ARCH=SMP
export PARNODES=16
export PATH=$TURBODIR/bin/`sysname`:$PATH
dscf >dscf.out
aoforce >aoforce.out
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ulimit -a
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core file size (blocks, -c) 0
data seg size (kbytes, -d) unlimited
scheduling priority (-e) 0
file size (blocks, -f) unlimited
pending signals (-i) 1027610
max locked memory (kbytes, -l) unlimited
max memory size (kbytes, -m) unlimited
open files (-n) 1024
pipe size (512 bytes, -p) 8
POSIX message queues (bytes, -q) 819200
real-time priority (-r) 0
stack size (kbytes, -s) unlimited
cpu time (seconds, -t) 3600
max user processes (-u) 4096
virtual memory (kbytes, -v) 8388608
file locks (-x) unlimited
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I have changed the $maxcore value to 1000, 2000 ...5000 but there is no change. Please help me to sort out the issue.
Thank you very much.
With Regards,
Chandra
