Hi,
I tried to run the md example (benzene example) provided by NWCHEM.
It did not work and the following are the output:
Job information
---------------
hostname = ubuntu
program = nwchem
date = Sat Jul 20 12:23:06 2013
compiled = Thu_May_05_12:06:54_2011
source = /build/buildd/nwchem-6.0
nwchem branch = 6.0
input = benzene.nw
prefix = benzene.
data base = /home/permanent/benzene.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/permanent
0 scratch = /home/scratch
0:0::: 9999
(rank:0 hostname:ubuntu pid:2723):ARMCI DASSERT fail. armci.c:ARMCI_Error():260
cond:0
0: ARMCI aborting 0 (0).
NWChem Input Module
-------------------
Prepare Module
--------------
Force field
Directories used for fragment and segment files
Parameter files used to resolve force field parameters
PDB geometry benzene.pdb
Creating fragment for residue bnz
Fragment bnz
num name type link cntr grp pgrp charge polarizab
1 C1 0 6 0 1 1 0.000000 0.000000
2 H1 0 0 0 1 1 0.000000 0.000000
3 C2 0 6 0 1 1 0.000000 0.000000
4 H2 0 0 0 1 1 0.000000 0.000000
5 C3 0 6 0 1 1 0.000000 0.000000
6 H3 0 0 0 1 1 0.000000 0.000000
7 C4 0 6 0 1 1 0.000000 0.000000
8 H4 0 0 0 1 1 0.000000 0.000000
9 C5 0 6 0 1 1 0.000000 0.000000
10 H5 0 0 0 1 1 0.000000 0.000000
11 C6 0 6 0 1 1 0.000000 0.000000
12 H6 0 0 0 1 1 0.000000 0.000000
------------
total charge 0.000000
Connectivity
1- 2
1- 3
1- 11
3- 4
3- 5
5- 6
5- 7
7- 8
7- 9
9- 10
9- 11
11- 12
Created fragment bnz.frg_TMP
Unresolved atom types in fragment bnz
**********
* 0: pre_mkfrg failed 9999
**********
Did it miss anything that cause this error?
Thank you.
Regards,
Hong420
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