Author Topic: Vibrational frequency analysis stops during construction of vectors  (Read 163 times)

chandra

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Dear All,

I am calculating the vibrational frequcencies for a molecule (with 40 atoms) using M06-2X functional. But the job stops at following:

--------------------------------------------------------------------
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.
-------------------------------------------------------------------------------

Following is my control file and the start-job file.

control file:
----------------------------------------------------------------------------
$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

------------------------------------------------------------
#!/bin/sh

ulimit -s unlimited
export PARA_ARCH=SMP
export PARNODES=16
export PATH=$TURBODIR/bin/`sysname`:$PATH

dscf >dscf.out
aoforce >aoforce.out
-------------------------------------------------------------------

ulimit -a
------------------------------------------------------
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
-----------------------------------------------------------

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



chandra

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Re: Vibrational frequency analysis stops during construction of vectors
« Reply #1 on: October 18, 2017, 04:00:26 pm »
Dear All,

With the continuation of the previous message, the vibrational reduced masses is missing in the control file. I am using Tmolex 4.2.1 version to generate the input.  I am not sure why it is not writing into the input file.

Following lines are missing in the control file
$dipgrad    file=dipgrad
$hessian (projected)    file=hessian
$vibrational normal modes    file=vib_normal_modes
$vibrational reduced masses

Is there a way to manually add the vibrational reduced masses into the control file without using Tmolex ?

Regards,
Chandra