From NWChem
You are viewing a single post from the thread title above
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 4:01:03 PM PST - Thu, Nov 11th 2010 |
|
Quote:Javacfish Nov 11th 10:38 amHello, everyone
When I download the binary version of Nwchem 6.0.
tar -xjvf Nwchemxxx.tar.bz2
then I set the nwchem.p:
li localhost.localdomain 2 /home/li/workdir/nwchem6.0/bin/nwchem /home/li/workdir/nwchem6.0/bin/test
run parallel on the example-tcepolar
../../bin/parallel ../../bin/nwchem /home/li/workdir/nwchem6.0/examples/tcepolar/ccsd_polar_small.nw
last the err happen:
warning:::::::::::::: from_compile
NWCHEM_BASIS_LIBRARY is: </home/d3y133/nwchem-releases/nwchem-6.0-linux/src/basis/libraries/>
but file does not exist or you do not have access to it !
And I find the JOB information as below:
====================================
Job information
---------------
hostname = localhost.localdomain
program = /home/li/workdir/nwchem6.0/bin/nwchem
date = Fri Nov 12 02:25:23 2010
compiled = Tue_Nov_09_10:54:15_2010
source = /home/d3y133/nwchem-releases/nwchem-6.0-linux
nwchem branch = 6.0
input = /home/li/workdir/nwchem6.0/examples/tcepolar/ccsd_polar_small.nw
prefix = ccsd_polar_small.
data base = ./ccsd_polar_small.db
status = startup
nproc = 2
time left = -1s
===========================================
So, I believe that the pathway of source of binary version is wrong, but I do not know how modify it?
who can help me?
javacfish
There are two ways to get this set right, both are described in the INSTALL file that came with the binary:
1. Generate the .nwchemrc by running the script in the etc directory.
2. Set the environment variable NWCHEM_BASIS_LIBRARY to point to the location where you have the directory with the basis set libraries.
Cheers,
Bert
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
