Setting Up Linux Machines To Obtain Accelrys Licenses From A Windows License Server

And I’m posting this from my PowerBook G4 running OSX, so I’ve got all the major players covered.

There are (in the vicinity of) one-half-million things that can go wrong between buying a bunch of computer parts and Accelrys licenses and having the Client-Server License system set up and working flawlessly. If everything goes correctly, the biggest problem one might experience is figuring out what the installation instructions have to do with the installation of the software.

In an ideal world, what follows is all you should need to do in order to get (I suspect) most any Accelrys product working correctly in a (Linux) Client-Server (MS Windows) system (my own interest is DMol3, which I will refer to throughout). The system I’m working with has the DMol3 license(s) set up on a Windows XP machine. The Windows box, besides being the license server, is the only platform the Materials Studio GUI will run on (makes that decision easy). What we want to have happen over the course of a DMol3 run is:

(a) A Linux box starts a DMol3 job
(b) DMol3 asks for one or more licenses from the Windows box
(c) The Windows box offers licenses to the Linux DMol3 box
(d) The DMol3 job crashes with problems unrelated to the license

NOTE: I’m doing all of this with OpenSuse 10.0 (everything installed as per my past posts) on numerous dual/quad Opteron boxes. The constant references to Redhat products in the installation instructions are of no consequence. I also have all of the machines plugged into a switch with static (ye olde 10.0.0.n and IP addresses assigned (in Suse: YaST Control Center -> Network Devices -> Network Card -> Edit -> Static Address Setup of 10.0.0.N, Subnet Mask of The intranet Windows ethernet card (the one to the switch) is fixed to (the Windows IP address must be fixed, as you’ll need to add a line to /etc/hosts on the Linux boxes).

The installation steps are as follows:


1. Install Materials Studio on the Windows machine and follow the instructions that come with the license file to get the License Administrator software working (in the email you get, that is). The installation on the Windows box should be the least of your problems.

2. If you are running Windows XP and your machine does not have a connection to the outside world, TURN OFF THE FIREWALL! If, however, you want to remotely log in and run jobs, you will need to have port 1715 open (the one the Linux box will peak into to obtain the licenses).

3. Name your Windows machine because (at least, in the Accelrys version I have) the license software for Linux doesn’t know to look for IP addresses.

Control Panel > System > Computer Name > Change > add name


4a. For Multiprocessor Machines Only: If you’re fresh from a Suse install (or even not), you’ll be asked to install the mpi software if you’ve more than one processor. Do this by the following (and don’t let the 386 thing scare you if you’re on a 64-bit machine):

a] su
b] rpm -ivf /media/cdrom/UNIX/Linux/hpmpi/hpmpi-2.01.00-08.i386.rpm

su requiring the root password for the install and /media/cdrom being wherever the CD is mounted. If you don’t do this step first, the installation (below) will start but complete, give you a message to install the mpi software, then require you to run the install again.

4b. Change to the root account or “su” in (if you didn’t need step 4a above) and install the Accelrys software as per the instructions on the CD. Say yes blindly to the default directories. If will make life easier. You’ll be asked to install the License Pack software. Blindly say yes to all of that and do what it asks.

c] su
d] cd ../UNIX
e] ./Install

../UNIX = the path to your CD/DVD drive. Likely /media/cdrom or /media/dvd in Suse, /mnt/cd or /mnt/dvd elsewhere.

5. At this point, Windows us up and running, the Linux box has the Accelrys software installed, and all the machines are plugged into the switch with IP addresses assigned. Now the fun begins. You’re probably still active as root. If not, get there (su).

8. Move the license file you received by email into the license setup directory. You’ll then run matStudioLicInstall to formally introduce the Accelrys software to the server machine. I assume your license file is in your home (cd ~/) directory.

f] mv LICENSEFILE /usr/people/MSI/MaterialsStudio/Licensing/Setup
g] cd /usr/people/MSI/MaterialsStudio/Licensing/Setup
h] ./matStudioLicInstall LICENSEFILE

9. Now we add a line to /etc/hosts so that the license software will find the Windows machine by name (not IP). Run pico and add machinename. As root”

i] pico /etc/hosts
j]  machinename

Save/Exit (Crtl-X for you noobies).

10. Make sure the system dates on Windows and Linux are the same. The licensing will fail if the machines differ by more than a day or so.

11. exit out of root.

k] exit

12. In your home directory, add the following to your .cshrc file. This will let you run the DMol3 run script ( from your home directory and not have to specify directory names.

l] cd ~/
m] pico .cshrc

Add the following to a new line

n] set path = ( /usr/people/MSI/MaterialsStudio/DMol3/bin $path )

Save/exit (Crtl-X).

It is possible that you don’t have a .cshrc file already. The above process will make one.

13. To run DMol3, change your shell to csh

o] csh

14. You should be able to run DMol3 by typing the following (note -np X specifies the number of processors. If you have only one CPU, leave out the -np X):


15. If DMol3 starts but hangs (makes an .outmol and _opt.summ file but nothing else), the first thing to do is make sure you really did turn off the Windows firewall and that it didn’t restart itself. That cost me a long morning.

Any questions, drop a line or register and post a comment. We’re always open.

OpenPBS config.guess File (Force Mod) For An AMD64 (IA64) Installation

In the process of setting up the CIA cluster for DMol3 (Accelrys) and Gaussian calculations. The use of a batch queuing system is recommended by Accelrys to take advantage of available resources (as they become available). The only open-source package they put their name to is OpenPBS (at Compilation on a 64bit dual core AMD Opteron box (or any 64bit Linux system) gives the following error message.

a] [../OpenPBS ]# ./configure
creating cache ./config.cache
checking host system type... Invalid configuration `ia64-pc-linux-gnuoldld': machine `ia64-pc' not recognized

Invalid configuration `ia64-pc-linux': machine `ia64-pc' not recognized
configure: error: config.sub failed on ia64-pc-linux

The problem is that OpenPBS’s (terribly out-of-date) auto-config script for configure doesn’t know 64bit Linux out of the box. The solution to this is to not let configure guess the machine type. This is done by modifying a single line in the config.guess file located in the OpenPBS “../buildutils/” directory.

You can either go into the config.guess file and change the line

b] #UNAME_MACHINE=`(uname -m) 2>/dev/null` || UNAME_MACHINE=unknown



or download the altered config.guess file HERE. The downloaded file has a .txt extension to it (in case your browser gets confused) which you’ll have to delete when you download it

d] mv config.guess.txt config.guess

Just replace the existing config.guess file with this new one and ./configure away.

P.S. I’m doing this (these) installation(s) with OpenSuse 10.0. The default installation for OpenSuse was not designed for programmers (as I rant about HERE). You’ll need to Yast gcc and tcl/tk packages to make OpenPBS (and just about everything else) compile. If you’ve not gotten that far yet, just install everything and accept the lost 6 GBs to peace of mind (and don’t ask about fortran).