TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: Jandir on November 14, 2013, 01:45:05 PM
-
I have had problems of execution of Ricc2(for benzene molecule) and I can not understand exactly why. Anybody may help me ? There is this message: "dscf step seems to have been in serious trouble"
File Control
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1,3,5,7,9,11 \
basis =c def2-TZVPP \
cbas =c def2-TZVPP
h 2,4,6,8,10,12 \
basis =h def2-TZVPP \
cbas =h def2-TZVPP
$basis file=basis
$rundimensions
dim(fock,dens)=47601
natoms=12
nshell=102
nbf(CAO)=306
nbf(AO)=270
dim(trafo[SAO<-->AO/CAO])=2772
rhfshells=1
$scfmo file=mos
$scfiterlimit 30
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=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
$forceapprox file=forceapprox
$lock off
$maxcor 500
$denconv 0.10000000E-06
$ricc2
adc(2)
$cbas file=auxbasis
$excitations
irrep=a1g multiplicity= 1 nexc= 5 npre= 5 nstart= 5
$last SCF energy change = 0.11059171E-08
$charge from dscf
0.000 (not to be modified here)
$vibrational reduced masses
4.3421827781 5.0944410711 4.5934888733 4.6746622177 5.1580886634
4.3695315260 3.0117010695 3.0117010695 6.3665906446 6.3665906446
3.6121719972 1.0849178440 1.2468983828 1.2468983828 6.0355749907
4.8037489235 6.4976915017 1.9619799864 1.9619799864 1.3453323932
1.3453323932 1.2523367853 1.2245136834 1.2245136834 1.1531654580
1.2468983828 1.7392042130 1.7392042130 3.8562402299 3.8562402299
1.0852482219 1.0897313461 1.0897313461 1.0959949425 1.0959949425
1.0993061555
$nvibro 36
$closed shells
a1g 1-3 ( 2 )
e1g 1 ( 2 )
e2g 1-3 ( 2 )
a2u 1 ( 2 )
b1u 1 ( 2 )
b2u 1-2 ( 2 )
e1u 1-3 ( 2 )
$energy file=energy
$grad file=gradient
$last step dscf
$dipole from dscf
x 0.00000000000004 y -0.00000000000002 z 0.00000000000000 a.u.
| dipole | = 0.0000000000 debye
$dipgrad file=dipgrad
$hessian (projected) file=hessian
$vibrational normal modes file=vib_normal_modes
$vibrational spectrum file=vibspectrum
$orbital_max_rnorm 0.89944097395346E-05
$end
-
Hi,
It would be helpful if you could post the output file from the dscf step preceding the execution of ricc2. It could be that dscf has crashed due to some reason.
Best,
Antti
-
Hi Anti.
Here is my dscf.out
operating system is UNIX !
hostname is r28n01
OpenMP run-time library returned nthreads = 12
data group $actual step is not empty
due to the abend of dscf
dscf (r28n01) : TURBOMOLE V6.4 3 Apr 2012 at 09:58:30
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-13 23:51:13.238
d s c f - program
idea & directorship : reinhart ahlrichs
program development : marco haeser
michael baer
dft version : oliver treutler
quantum chemistry group
universitaet karlsruhe
germany
*************************************************************************
ADC(2)
*************************************************************************
+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+
atomic coordinates atom shells charge pseudo isotop
2.29562259 -1.32537832 0.00000000 c 11 6.000 0 0
4.07548618 -2.35298305 0.00000000 h 6 1.000 0 0
2.29562259 1.32537832 0.00000000 c 11 6.000 0 0
4.07548618 2.35298305 0.00000000 h 6 1.000 0 0
0.00000000 2.65075664 0.00000000 c 11 6.000 0 0
0.00000000 4.70596609 0.00000000 h 6 1.000 0 0
-2.29562259 1.32537832 0.00000000 c 11 6.000 0 0
-4.07548618 2.35298305 0.00000000 h 6 1.000 0 0
-2.29562259 -1.32537832 0.00000000 c 11 6.000 0 0
-4.07548618 -2.35298305 0.00000000 h 6 1.000 0 0
0.00000000 -2.65075664 0.00000000 c 11 6.000 0 0
0.00000000 -4.70596609 0.00000000 h 6 1.000 0 0
center of nuclear mass : 0.00000000 0.00000000 0.00000000
center of nuclear charge: 0.00000000 0.00000000 0.00000000
+--------------------------------------------------+
| basis set information |
+--------------------------------------------------+
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
c 6 46 31 def2-TZVPP [5s3p2d1f|11s6p2d1f]
h 6 16 14 def2-TZVPP [3s2p1d|5s2p1d]
---------------------------------------------------------------------------
total: 12 372 270
---------------------------------------------------------------------------
total number of primitive shells : 28
total number of contracted shells : 102
total number of cartesian basis functions : 306
total number of SCF-basis functions : 270
integral neglect threshold : 0.11E-10
integral storage threshold THIZE : 0.10E-04
integral storage threshold THIME : 5
DENSITY CONVERGENCE CHECK SWITCHED ON !
SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06
symmetry group of the molecule : d6h
the group has the following generators :
c6(z)
c2(x)
mirror plane sigma(xy)
24 symmetry operations found
there are 12 real representations :
a1g a2g b1g b2g e1g e2g a1u a2u b1u b2u e1u e2u
maximum number of shells which are related by symmetry : 6
mo occupation :
irrep mo's occupied
a1g 21 3
a2g 10 0
b1g 10 0
b2g 4 0
e1g 14 1
e2g 31 3
a1u 4 0
a2u 10 1
b1u 10 1
b2u 21 2
e1u 31 3
e2u 14 0
number of basis functions : 270
number of occupied orbitals : 21
------------------------
nuclear repulsion energy : 202.420008103
------------------------
-----------------
-S,T+V- integrals
-----------------
1e-integrals will be neglected if expon. factor < 0.109214E-11
Difference densities algorithm switched on.
The maximal number of linear combinations of
difference densities is 20 .
automatic virtual orbital shift switched on
shift if e(lumo)-e(homo) < 0.10000000
DIIS switched on: error vector is FDS-SDF
Max. Iterations for DIIS is : 5
DIIS matrix (see manual)
Scaling factor of diagonals : 1.200
threshold for scaling factor : 0.000
scf convergence criterion : increment of total energy < .1000000D-06
and increment of one-electron energy < .1000000D-03
<geterg> : there is no data group $energy
MOs are in ASCII format !
keyword $scfmo missing in file <mos>
FILE REFERENCED (mos) DOES NOT CONTAIN KEYWORD $scfmo
<rdmo> : mo input is incomplete
MODTRACE: no modules on stack
faulty scf start orbitals
dscf ended abnormally
-
Hi,
Like the error message says, you're missing the starting orbitals for the SCF process. Please run define again and try to obtain proper EHT guess orbitals,
Best,
Antti
-
Ok Antti.
I will run again.
Thanks,
Jandir
-
Hi, I put to run again but there are some problems yet. There is the message in job.last : " Illegal/inconsistent input for ricc2
ricc2 ended abnormally
error in gradient step (1)"
*-----------------------------------------------------------------------*
| program will use 12 thread(s) |
*-----------------------------------------------------------------------*
+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+
atomic coordinates atom charge isotop
2.29562259 -1.32537832 0.00000000 c 6.000 0
4.07548618 -2.35298305 0.00000000 h 1.000 0
2.29562259 1.32537832 0.00000000 c 6.000 0
4.07548618 2.35298305 0.00000000 h 1.000 0
0.00000000 2.65075664 0.00000000 c 6.000 0
0.00000000 4.70596609 0.00000000 h 1.000 0
-2.29562259 1.32537832 0.00000000 c 6.000 0
-4.07548618 2.35298305 0.00000000 h 1.000 0
-2.29562259 -1.32537832 0.00000000 c 6.000 0
-4.07548618 -2.35298305 0.00000000 h 1.000 0
0.00000000 -2.65075664 0.00000000 c 6.000 0
0.00000000 -4.70596609 0.00000000 h 1.000 0
center of nuclear mass : 0.00000000 0.00000000 0.00000000
center of nuclear charge: 0.00000000 0.00000000 0.00000000
+--------------------------------------------------+
| basis set information |
+--------------------------------------------------+
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
c 6 46 31 def2-TZVPP [5s3p2d1f|11s6p2d1f]
h 6 16 14 def2-TZVPP [3s2p1d|5s2p1d]
---------------------------------------------------------------------------
total: 12 372 270
---------------------------------------------------------------------------
total number of primitive shells : 28
total number of contracted shells : 102
total number of cartesian basis functions : 306
total number of SCF-basis functions : 270
=========================================================================
restricted closed shell calculation for the wavefunction models:
ADC(2) - Algebraic Diagrammatic Construction to 2. Order (strict)
global parameters for ricc2 program:
hard restart (reuse of interm.) : disabled
soft restart (reuse of vectors) : disabled
threshold for vector function : 0.100000E-05
convergence threshold energy : 0.100000E-06
linear dependence threshold : 0.200000E-14
global print level : 1
maximum number of iterations : 30
maximum number DIIS vectors : 10
max. dim. of reduced space : 100
core memory limit (MB) : 500
disk space limit (MB) : none
=========================================================================
der. integral neglect threshold : 0.10E-07
integral neglect threshold : 0.11E-10
integral storage threshold THIZE : 0.10E-04
integral storage threshold THIME : 5
+------------------------------------------+
| Auxiliary basis set information |
+------------------------------------------+
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
c 6 81 76 def2-TZVPP [8s6p4d3f1g|8s6p5d3f1g]
h 6 30 30 def2-TZVPP [4s3p2d1f|4s3p2d1f]
---------------------------------------------------------------------------
total: 12 666 636
---------------------------------------------------------------------------
total number of primitive shells : 33
total number of contracted shells : 192
total number of cartesian basis functions : 780
total number of SCF-basis functions : 636
symmetry group of the molecule : d6h
the group has the following generators :
c6(z)
c2(x)
mirror plane sigma(xy)
24 symmetry operations found
there are 12 real representations :
a1g a2g b1g b2g e1g e2g a1u a2u b1u b2u e1u e2u
maximum number of shells which are related by symmetry : 6
The symmetry information takes 4 MB
non-abelian point groups are not supported in ricc2
for calculations on excited states...
========================
internal module stack:
------------------------
ricc2
========================
Illegal/inconsistent input for ricc2
ricc2 ended abnormally
error in gradient step (1)
-
Hi,
Your job crashes due to the following reason:
non-abelian point groups are not supported in ricc2
for calculations on excited states...
So, you need to decrease the symmetry to some abelian subgroup of D6h (e.g. D2h) in the geometry menu of define.
Antti
-
Not run yet. In this time it happened(job.last):
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
Put actual -r ==> statpt step seems to have been in serious trouble
So, what to do ??
-
File control
$title
ADC(2)
$operating system unix
$symmetry d2h
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1,3,5,7,9,11 \
basis =c def-SV(P) \
cbas =c def-SV(P)
h 2,4,6,8,10,12 \
basis =h def-SV(P) \
cbas =h def-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=5379
natoms=12
nshell=48
nbf(CAO)=102
nbf(AO)=96
dim(trafo[SAO<-->AO/CAO])=380
rhfshells=1
nt1amt=1125
$scfmo file=mos
$scfiterlimit 30
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=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 500
$denconv 0.10000000E-06
$ricc2
adc(2)
$freeze
implicit core= 6 virt= 0
$excitations
irrep=ag multiplicity= 1 nexc= 5 npre= 5 nstart= 5
$closed shells
ag 1-6 ( 2 )
b1g 1-3 ( 2 )
b2g 1 ( 2 )
b3g 1 ( 2 )
b1u 1 ( 2 )
b2u 1-5 ( 2 )
b3u 1-4 ( 2 )
$cbas file=auxbasis
$last step statpt
$orbital_max_rnorm 0.44751087033484E-06
$last SCF energy change = -230.51701
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x -0.00000000000002 y 0.00000000000000 z 0.00000000000000 a.u.
| dipole | = 0.0000000000 debye
$excitation_energies_CCS_____1^ag__ file=exstates
$excitation_energies_ADC(2)__1^ag__ file=exstates
$t2_norm_of_re0_ADC(2)__1^ag__ file=exstates
$end
-
Hi,
The message
<getgrd> : data group $grad is missing
tells you that the problem has already occurred in the ricc2 step (it has not calculated the gradients). You should look from job.last, what ricc2 tells you when it stops running.
Antti
-
Hi,
Here is my full file job.last
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.809
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.874
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
58,2 50%
operating system is UNIX !
hostname is r18n36
data group $actual step is not empty
due to the abend of statpt
statpt (r18n36) : TURBOMOLE V6.4 21 Mar 2012 at 15:05:15
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2013-11-20 14:41:27.943
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
171,2 Bot
-
So, all I could find out is:
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
But nothing about ricc2 step on it.
-
If this is your job.last and there is no job.N (N = 1, 2, ...) around, your jobex run has probably started directly from statpt due to remnants of a previous jobex run. I would confirm that everything is OK by running the modules by hand:
actual -r (to clean up)
dscf
ricc2
statpt
If all three run OK, you are ready to start jobex. If this fails, it's better to start from beginning (empty directory with the coord file only)
Antti
-
Ok Antti, I will verify out my jobex and procedure as you said me.
Thanks,
Jandir
-
Finally I got run perfectly. My running was about benzene molecule state excited for ADC(2) with optimized geometriz. Now my only doubt is: why three(03) file controls ? What is the need of turbomole create it ? My outputs:
adc2.out control.11 freq.out slave12.output
aoforce.out control.2 GEO_OPT_CONVERGED slave1.output
auxbasis control.3 gradient slave2.output
basis control.4 hessapprox slave3.output
benzene.xyz control.5 hessian slave4.output
CCO0--1--1---0 control.6 jobex.out slave5.output
CCO02-1--1---0 control.7 job.last slave6.output
CCRE0-1--1---1 control.8 job.start slave7.output
CCRE0-1--1---2 control.9 master slave8.output
CCRE0-1--1---3 converged mos slave9.output
CCRE0-1--1---4 coord outfile.2324300 statistics
CCRE0-1--1---5 dipgrad restart.cc statistics.ricc2
control dscf.out vib_normal_modes vibspectrum
control.1 energy slave10.output
control.10 exstates slave11.output
-
Hi,
This is just what ricc2 likes to do, it's completely normal. You can remove the additional control files if you want to.
Antti
-
I what mean: why so many control file in output ?
-
Hi,
This is just what ricc2 likes to do, it's completely normal. You can remove the additional control files if you want to.
Antti
Ok Antti,
Thanks a lot !
-
The copies of the control file are a remnant of some old MPI problems.