I have installed nwchem to my laptop by “sudo apt-get install nwchem”
when i type “nwchem” on terminal it shows:
Unable to open nwchem.nw --- appending .nw
------------------------------------------------------------------------
nwchem: failed to open the input file 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
21963:0:nwchem: failed to open the input file:: -1
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
- 0 0x7f5bebcde32a
- 1 0x7f5bebcdd503
- 2 0x7f5beab05f1f
- 3 0x7f5beab78646
- 4 0x7f5beab21a44
- 5 0x7f5beab23cb9
- 6 0x7f5beabf92eb
- 7 0x55cb38f7b694
- 8 0x55cb38f0985f
- 9 0x55cb38edcd1c
- 10 0x55cb36d70abe
- 11 0x55cb36764eac
- 12 0x55cb3676595e
- 13 0x7f5beaae8b96
- 14 0x55cb367637c9
- 15 0xffffffffffffffff
Segmentation fault (core dumped)
when I tries to run a test job: “mpirun -np 2 /usr/bin/nwchem test.nw > test.out “
title "Nitrogen cc-pvdz SCF geometry optimization"
geometry
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf optimize
it shows:
from getmem: mem. needed= 218875 , mem. available= 209363
texas: nerror called 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while computing integrals
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
1:1:texas: nerror called:: -1
(rank:1 hostname:subhankar-HP-ProBook-4420s pid:6177):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
MPI_ABORT was invoked on rank 1 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:Terminate signal was sent, status=: 15
(rank:0 hostname:subhankar-HP-ProBook-4420s pid:6176):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigTermHandler():477 cond:0
Please help me.
Thank you in advance.
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