Dear all,
I am trying to do a NEB calculation in NWchem 6.3. I tried with several configurations but every time it ended up with an error message "neb_initial_path failed 0". I will greatly appreciate- if anyone could help me to figure out any kind of mistake I am doing.
Here is the script I am using for this calculation:
Title "NEB test"
echo
memory total 4000 mb
geometry nocenter noautsym noautoz
C -0.815266 -0.025178 0.000133
O -0.072422 1.136189 0.023361
O 0.007791 -1.096715 -0.034626
O -2.005134 -0.057729 0.011636
C 1.255343 0.811417 -0.122972
C 1.374989 -0.666637 0.040848
H 1.950364 1.552343 0.232505
H 1.936917 -1.154271 -0.753287
H 1.780442 -0.969641 1.009760
end
geometry endgeom nocenter noautosym noautoz
C -0.975205 -0.105360 -0.018689
O 0.366157 1.342276 0.125547
O -0.214063 -1.116611 -0.137812
O -2.095620 0.216608 0.002407
C 1.411437 0.594058 -0.176545
C 1.245551 -0.819178 0.161432
H 2.337326 1.035425 -0.506720
H 1.818807 -1.520214 -0.436257
H 1.301383 -1.070523 1.224645
end
basis
end
driver
xyz final
end
dft
xc b3lyp
maxiter 5000
cgmin
end
neb
nbeads 10
kbeads 0.5
stepsize 0.5
maxiter 30
tight
end
task dft neb ignore
Little more about ERROR MESSAGE
NEW NEB CHAIN, INITIALIZING
------------------------------------------------------------------------
neb_initial_path failed 0
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
Last System Error Message from Task 0:: Inappropriate ioctl for device
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 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.
0:0:neb_initial_path failed:: -1
(rank:0 hostname:lionxg70.hpc.rcc.psu.edu pid:11634):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Thank you in advance.
Mahbub
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