Using NWchem binaries on various Linux versions


  • Guest -
3:01:15 PM PST - Tue, Jan 18th 2011
Errors Using NWchem binaries

  • Guest -
3:22:14 PM PST - Tue, Jan 18th 2011
Problem Running NWchem on CENTOS 5 64bit
Dear All
I downloaded NWchem 6 binaries (tarbz2) format and extracated it in CENTOS 5 Linux 64bit using this commond:
tar -xjvf Nwchem-6.0-xxx.tarbz2
The path for nwchem folder is /root/nwchem
Then in directory /root/nwchem/etc/ I used this commond:
ln -s /usr/local/NWChem/etc/default.nwchemrc $HOME/.nwchemrc
Also when the tar file is extracted only these directories are created:
bin etc QA usr.local.lib.nwchem examples
There is no directory named classes
Also the following commond is not known in this linux:
setenv ......
I used this line instead:
export NWCHEM_NWPW_LIBRARY="PATH: /usr/local/lib/NWChem/data/"
but when I run the nwchem executable wth this line:
nwchem myinput.nw >& myinput.out &
nwchem is not running and an empty myinput.out file is created. What is wrong? How I can solve this problem? I appreciate your help.

  • Guest -
7:26:43 AM PST - Fri, Feb 4th 2011
i also meet this problem

Just Got Here
8:18:39 PM PST - Sun, Feb 6th 2011
Problems with nwchem binary on osx 10.5.8
Seems as though the osx version of nwchem uses dynamic libraries (downloaded osx binary the other day). Is it possible to generate static linked versions for download on the webpage?? I'm also working on building from scratch and running into some issues (more on that later).

In the case of nwchem binary for osx on the nwchem homepage I run the following command

../../../bin/nwchem mache.nw

in the directory examples/md/ache

and get the following error after restart files are generated

dyld: Symbol not found: _fopen$UNIX2003
 Referenced from: NWChem/nwchem-6.0-binary/examples/md/ache/../../../bin/nwchem

 Expected in: /usr/lib/libSystem.B.dylib

Forum Vet
2:48:05 PM PST - Mon, Feb 7th 2011
Can you simply run:

nwchem myinput.nw

and post the output on your screen. It should show startup of NWChem (at least).

Bert



Quote: Jan 18th 10:22 pm
Dear All
I downloaded NWchem 6 binaries (tarbz2) format and extracated it in CENTOS 5 Linux 64bit using this commond:
tar -xjvf Nwchem-6.0-xxx.tarbz2
The path for nwchem folder is /root/nwchem
Then in directory /root/nwchem/etc/ I used this commond:
ln -s /usr/local/NWChem/etc/default.nwchemrc $HOME/.nwchemrc
Also when the tar file is extracted only these directories are created:
bin etc QA usr.local.lib.nwchem examples
There is no directory named classes
Also the following commond is not known in this linux:
setenv ......
I used this line instead:
export NWCHEM_NWPW_LIBRARY="PATH: /usr/local/lib/NWChem/data/"
but when I run the nwchem executable wth this line:
nwchem myinput.nw >& myinput.out &
nwchem is not running and an empty myinput.out file is created. What is wrong? How I can solve this problem? I appreciate your help.


Forum >> NWChem's corner >> Running NWChem