TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: scope on February 14, 2008, 03:19:57 PM
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Hi everybody,
we tried to run a cosmo calculation on the RI-PBE0 level. The system has c3v symmetry. When trying to do a ridft singlepoint with cosmo switched on, the program crashes after convergence with a PGFIO sequential read/write error.
The same happens when we turn symmetry down to C1, run a singlepoint on that symmetry, then run cosmo.
Other cosmo calculations work fine, even on the very same level of theory. The same calculation works >without< RI (and it doesn´t matter if c3v or c1 is the symmetry).
There is enough disk space and free memory.
The control and coord files are attached. Is this a bug or is there a mistake in our input ?
CONTROL:
$cosmo
epsilon= 36.640
rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
h 1,5-7 \
radius= 1.3000
n 2 \
radius= 1.8300
c 3-4 \
radius= 2.0000
$cosmo_out file=out.cosmo
$title
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
h 1,5-7 \
basis =h def-TZVP \
jbas =h def-TZVP
n 2 \
basis =n def-TZVP \
jbas =n def-TZVP
c 3-4 \
basis =c def-TZVP \
jbas =c def-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=3654
natoms=7
nshell=43
nbf(CAO)=84
nbf(AO)=81
dim(trafo[SAO<-->AO/CAO])=90
rhfshells=1
$scfmo file=mos
$closed shells
a 1-11 ( 2 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$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
$dft
functional pbe0
gridsize m4
$ricore 1100
$jbas file=auxbasis
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$last step dscf
$last SCF energy change = -.10357159
$dipole from dscf
x 0.00000549536900 y -0.00022773026001 z -0.41435971630662 a.u.
| dipole | = 1.0532054652 debye
$orbital_max_rnorm 0.98549731028928E-04
$end
COORD:
$coord
0.00000000000000 0.00000000000000 -4.25763310430875 h
0.00000000000000 0.00000000000000 -2.35016022747579 n
0.00000000000000 0.00000000000000 -0.19909399195327 c
0.00000000000000 0.00000000000000 2.49767311912018 c
-0.97735225386244 1.69282376058170 3.17502075626074 h
-0.97735225386244 -1.69282376058170 3.17502075626074 h
1.95470450772488 0.00000000000000 3.17502075626074 h
$redundant
number_of_atoms 7
degrees_of_freedom 15
internal_coordinates 15
frozen_coordinates 0
# definitions of redundant internals
1 k 1.0000000000000 stre 1 2 val= 1.90747
2 k 1.0000000000000 stre 2 3 val= 2.15107
3 k 0.8660254037844 linc 1 4 2 5 val= 0.00000
0.8660254037844 linc 2 4 3 5
4 k 0.8660254037844 linc 1 4 2 5 val= 0.00000
-0.8660254037844 linc 2 4 3 5
5 k 0.8660254037844 linp 1 4 2 5 val= 0.00000
0.8660254037844 linp 2 4 3 5
6 k 0.8660254037844 linp 1 4 2 5 val= 0.00000
-0.8660254037844 linp 2 4 3 5
7 k 1.0000000000000 stre 4 3 val= 2.69677
8 k 1.0000000000000 stre 4 5 val= 2.06874
9 k 1.0000000000000 stre 4 6 val= 2.06874
10 k 1.0000000000000 stre 4 7 val= 2.06874
11 k 0.4109908886962 bend 5 3 4 val= 0.38021
0.4109908886962 bend 6 3 4
-0.4054871425114 bend 6 5 4
0.4109908886962 bend 7 3 4
-0.4054871425114 bend 7 5 4
-0.4054871425114 bend 7 6 4
12 k 0.1504523143041 bend 5 3 4 val= 0.00000
0.2856226483154 bend 6 3 4
0.6751417792097 bend 6 5 4
-0.4360749626196 bend 7 3 4
-0.4422078759300 bend 7 5 4
-0.2329339032797 bend 7 6 4
13 k 0.4166723099468 bend 5 3 4 val= 0.00000
-0.3386316812190 bend 6 3 4
0.1208243844441 bend 6 5 4
-0.0780406287279 bend 7 3 4
0.5242777397298 bend 7 5 4
-0.6451021241739 bend 7 6 4
14 k 0.6857190637270 bend 5 3 4 val= 0.00000
-0.3304805309288 bend 6 3 4
-0.2294490352713 bend 6 5 4
-0.3552385327982 bend 7 3 4
-0.2134578093211 bend 7 5 4
0.4429068445924 bend 7 6 4
15 k 0.0142940390439 bend 5 3 4 val= 0.00000
-0.6009971485688 bend 6 3 4
0.3789523096235 bend 6 5 4
0.5867031095249 bend 7 3 4
-0.3881848482305 bend 7 5 4
0.0092325386070 bend 7 6 4
15 non zero eigenvalues of BmBt
1 3.777286648 1 0
1
2 3.406942024 2 0
2
3 3.406942024 3 0
3
4 2.760827154 4 0
4
5 1.351453584 5 0
5
6 1.286905519 6 0
6
7 1.286905519 7 0
7
8 0.862716218 8 0
8
9 0.740133975 9 0
9
10 0.740133975 10 0
10
11 0.694585077 11 0
11
12 0.694585077 12 0
12
13 0.265469055 13 0
13
14 0.194956891 14 0
14
15 0.194956891 15 0
15
$user-defined bonds
$end
Cheers
Nils
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Hi Nils,
please try the i786-pc-linux-gnu ridft binary and check if it runs. I assume that you want to get plain-text cosmo files and not ccfs ??
Uwe
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Thanks Uwe,
that works, and sorry I forgot to say that the error only happens with clear text output. I aliased the i786 version for use with cosmo for now.
So it seems to be a compilation problem, can this be fixed ?
Cheers
Nils
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Hi,
the compiler in the version that we have used has problems with the optimization of one routine. We have fixed that and replaced the binaries in the release version.
Please copy Turbomole 5.10 for Linux/PC again from your ftp account and reinstall the x86_64 binaries. They should work correctly.
Regards,
Uwe