TURBOMOLE Modules > Relax

Geometry optimization with "jobex" fails during the relaxation step [SOLVED]

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Matteo Guglielmi:
It's an closed-shell RI-MP2 geometry optimization on the ground state using the parallelized ricc2 module.

Here you find the way I define the control file & run jobex:


--- Code: ---define
####################################

TRPH RUN04: RIMP2/def2-QZVPP
a coord
ired
*
b all def2-QZVPP
*
eht
y
1
y
scf
iter
100
ints
y
5000 /scratch/matteo/turboscr/twoint
*

cc2
cbas
*
memory 1800
tmpdir
/scratch/matteo/turboscr/ricc2
freeze
*
ricc2
maxiter 100
geoopt mp2 x
*
*
*
####################################
stati pdscf
dscf
jobex -level cc2 -c 100 > jobex.out &

--- End code ---

Basically jobex performs the dscf step correctly but
the relax step gives the following error message:


--- Code: --- ------------------------------------------------------------------------------

     relaxation of NUCLEAR COORDINATES in delocalized coordinates

 ------------------------------------------------------------------------------


  max. nb. of iterations for internal --> cartesian  :   25
  convergence criterion for internal coordinates     :  0.10E-06
 reading data block $coord from file <coord>


 <getgrd> : data group $grad  is missing


 cannot find any information which may be used to optimize geometry ...


 MODTRACE: no modules on stack

  so long GRANAT !
 relax ended abnormally

--- End code ---

Any help is appreciated.

PS: the "gradient" file is also empty!

antti_karttunen:
Hi,

considering that the gradient file is empty, the problem most likely occurs in the ricc2 module. What does ricc2 print in job.last or job.1?

christof.haettig:
Well, if what you list above is ALL you did to prepare your inputs, you cann't use them for (RI-)MP2 calculations.
For conventional MP2 calculations with mpgrad you have to run mp2prep, for (RI-)MP2 calculations with rimp2 or ricc2 you have to specify the auxiliary basis sets. Please consult the docu or the tutorial for the detailed description how to do this.

Christof

Matteo Guglielmi:

--- Quote from: christof.haettig on July 01, 2008, 06:59:54 PM ---Well, if what you list above is ALL you did to prepare your inputs, you cann't use them for (RI-)MP2 calculations...

--- End quote ---

So... the job.1 file says:


--- Code: ---OPTIMIZATION CYCLE 1
Tue Jul  1 19:52:42 CEST 2008
error in relax step

--- End code ---

the relax.tmpout files says:

--- Code: ---------------------------------------------------------------------------------

     relaxation of NUCLEAR COORDINATES in delocalized coordinates

 ------------------------------------------------------------------------------


  max. nb. of iterations for internal --> cartesian  :   25
  convergence criterion for internal coordinates     :  0.10E-06
 reading data block $coord from file <coord>
 

 <getgrd> : data group $grad  is missing


 cannot find any information which may be used to optimize geometry ...

--- End code ---

... and the gradient file is still empy.


BTW "Uwe" suggested me to prepare the input file in that way in order
to use the parallel version of ri-mp2 implemented in the ricc2_mpi module
without using mp2prep.

Here is the last control file prepared by 'jobex -level cc2 -c 100 > jobex.out &':


--- Code: ---$title
TRPH RUN09: RIMP2/def2-QZVPP
$operating system unix
$symmetry c1
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
h  1-17                                                                        \
   basis =h def2-QZVPP                                                         \
   cbas  =h def2-QZVPP
n  18-19                                                                       \
   basis =n def2-QZVPP                                                         \
   cbas  =n def2-QZVPP
c  20-30                                                                       \
   basis =c def2-QZVPP                                                         \
   cbas  =c def2-QZVPP
o  31-34                                                                       \
   basis =o def2-QZVPP                                                         \
   cbas  =o def2-QZVPP
$basis    file=basis
$rundimensions
   dim(fock,dens)=1661002
   natoms=34
   nshell=459
   nbf(CAO)=1819
   nbf(AO)=1479
   dim(trafo[SAO<-->AO/CAO])=2516
   rhfshells=1
$scfmo   file=mos
$closed shells
 a       1-64                                   ( 2 )
$scfiterlimit      100
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$scfdump
$scfintunit
 unit=30       size=5000    file=/scratch/matteo/turboscr/twoint
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$optimize
   internal   on
   redundant  on
   cartesian  off
   global     off
   basis      off   logarithm
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$lock off
$maxcor     6000
$denconv     0.10000000E-06
$cbas    file=auxbasis
$tmpdir /scratch/matteo/turboscr/ricc2/
$freeze
 implicit core=   17 virt=    0
$ricc2
  mp2
  maxiter=  100
  geoopt model=mp2       state=(x)
$actual step      relax
$statistics  off
$parallel_parameters maxtask = 1000
$2e-ints_shell_statistics    file=metastase
$parallel_platform MPP
$numprocs  8
$orbital_max_rnorm 0.11996158672669E-04
$last SCF energy change = -835.02173
$dipole from dscf
  x     1.14628373514987    y     0.70407403258607    z    -2.27572187187357    a.u.
   | dipole | =    6.7194000807  debye
$SHAREDTMPDIR
$end

--- End code ---

antti_karttunen:
What about job.last? What is the last thing ricc2 says?

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