Hi,
for examination of quantum mechanical effects in the field of material science, i just started to try out NWChem. Compilation seems to finish without any sign of error. But no matter what i do, in a very simple input file for water, i constantly receive the error
scf optimize failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
15: task scf optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
The input file is
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
driver
maxiter 1000
end
task scf optimize
When i remove the keyword "optimize" in the last line, then the calculation runs just fine.
My system specs are
Architecture: x86_64
CPU op-mode(s): 32-bit, 64-bit
Byte Order: Little Endian
CPU(s): 8
On-line CPU(s) list: 0-7
Thread(s) pro Kern: 2
Kern(e) pro Socket: 4
Socket(s): 1
NUMA-Knoten: 1
Anbieterkennung: GenuineIntel
Prozessorfamilie: 6
Modell: 94
Model name: Intel(R) Core(TM) i7-6700HQ CPU @ 2.60GHz
Stepping: 3
CPU MHz: 799.963
CPU max MHz: 3500,0000
CPU min MHz: 800,0000
BogoMIPS: 5184.00
Virtualisierung: VT-x
L1d Cache: 32K
L1i Cache: 32K
L2 Cache: 256K
L3 Cache: 6144K
NUMA node0 CPU(s): 0-7
Kernel: 4.8.0-34-generic
DISTRIB_ID=Ubuntu
DISTRIB_RELEASE=16.10
DISTRIB_CODENAME=yakkety
DISTRIB_DESCRIPTION="Ubuntu 16.10"
GNU Fortran (Ubuntu 6.2.0-5ubuntu12) 6.2.0 20161005
gcc version 6.2.0 20161005 (Ubuntu 6.2.0-5ubuntu12)
mpirun (Open MPI) 1.10.3
I can find very little information about this type of error. Can you give me a hint in which direction i have to look for resolving this issue? During calculation are there additional log files written or can increase verbosity level of output?
|