Recenty I uograded to Ubuntu 18 and I am not able now to run even very simple codes like:
echo
start molecule
title "Title"
charge 0
geometry units angstroms print xyz autosym
C -6.97171 1.26801 0.00000
H -5.90171 1.26801 0.00000
H -7.32837 0.41925 0.54526
H -7.32838 1.22018 -1.00767
H -7.32838 2.16459 0.46241
end
basis
* library 6-31G*
end
dft
xc b3lyp
mult 1
end
task dft optimize
which in Ubuntu 16 were running properly. Now I get:
current input line :
25: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
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
0:0:spcart_bra2etran: nbf_xj.ne.nbf_sj (xj-sj) =:: 5
(rank:0 hostname:DESKTOP-0801R9Q pid:1381):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 5.
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.
Can anyone help me?
|