Hi!
I was trying perform some ridft calculations using TURBOMOLE 7.2. I used to run these calculations using 6.X versions and had nothing to complain about. However, in version 7.2, in cases where the convergence is slow, my calculations get aborted after 1861 SCF iterations even when the limit is set to higher number (e.g. 3000), and it shows the following error message-
pri_inittask sem_open n failed 23
pri_inittask sem_open n failed 23
pri_inittask sem_open n failed 23
pri_inittask sem_open n failed 23
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
Unknown 0000000002951AEA Unknown Unknown Unknown
Unknown 00002B9B7CBE47E0 Unknown Unknown Unknown
libpthread-2.12.s 00002B9B7CBE46AB raise Unknown Unknown
libmpi.so.1 00002B9B7C4DB577 HPMPI_Abort Unknown Unknown
Unknown 000000000088E910 Unknown Unknown Unknown
Unknown 000000000088AD38 Unknown Unknown Unknown
Unknown 000000000087A75F Unknown Unknown Unknown
Unknown 0000000000E5BA72 Unknown Unknown Unknown
Unknown 00000000004A2865 Unknown Unknown Unknown
Unknown 0000000000440D75 Unknown Unknown Unknown
Unknown 0000000000430F1E Unknown Unknown Unknown
libc-2.12.so 00002B9B7CE11D1D __libc_start_main Unknown Unknown
Unknown 0000000000430E29 Unknown Unknown Unknown
The SIGTERM part of the error message repeats for a few more times. And it always crashes after 1861 steps, no matter what number I set for the scf iterations. I tried to play with the scforditalshift and scfdamp values, didn't help. Is it a bug in the code? Did anyone face any similar problems?
I'm adding my control file here in case anyone wants to have a look at it.
$title
$operating system unix
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
pt 1-51 \
basis =pt ecp-60-mwb-SVP \
ecp =pt ecp-60-mwb \
jbas =pt ecp-60-mwb-SVP
c 52-53 \
basis =c def2-SVP \
jbas =c def2-SVP
o 54-55 \
basis =o def2-SVP \
jbas =o def2-SVP
h 56-61 \
basis =h def2-SVP \
jbas =h def2-SVP
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=1078869
natoms=61
nshell=603
nbf(CAO)=1467
dim(trafo[SAO<-->AO/CAO])=1679
rhfshells=2
nbf(AO)=1361
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-484 ( 1 )
$beta shells
a 1-468 ( 1 )
$scfiterlimit 3000
$thize 0.10000000E-04
$thime 5
$
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$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
$dft
functional pbe
gridsize m4
$scfconv 7
$scfdamp start=1.500 step=0.050 min=0.100
$scforbitalshift closedshell=0.5 automatic! 1.0
$ricore 500
$rij
$jbas file=auxbasis
$last step define
$end
Thank you so much!
Saleheen