Spartan '16

Spartan 16.2.1 has passed testing on the following Linux distributions...

Installation instructions for Spartan '16.2.1. Release Notes

Spartan '16 for Linux is available only for 64-bit Intel EM64T or AMD64 architectures.

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Installation for Desktop, Server, or Cluster Head Node...
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Step 1:  Download and install Spartan '16.2.1   (1.2GB)

If using Firefox choose the 'Save File' option when prompted.

Now, unpack the compressed tar archive into any directory. You will use the following commands. (assuming the archive was downloaded to "/tmp" and the program is to be installed into the "/usr" directory)

cd /usr

tar -xvzf  /tmp/spar16.2.1_x86-64.tgz

Next, run the installation program. The installation program must be run as the root user to allow Spartan to be configured for all users.

cd spartan16.2_x86-64

./sp_install

Step 2:  Download and install Spartan Spectra and Properties Database, SSPD version 4.0.0  (23GB)

If using Firefox choose the 'Save File' option when prompted.

Now, unpack the compressed tar archive. You will use the following commands (assuming the archive was downloaded to your 'HOME' downloads folder).

cd $HOME/Downloads

tar -xvzf SSPDV400.tgz

Next, run the installation script. The installation program must be run as the root user to allow the database to be configured for all users.

cd SSPDV400

sh spinstalldb.sh


Step 3:  Download and install Spartan Molecular Database, SMD version 3.0.1 (2.5GB)

If using Firefox choose the 'Save File' option when prompted.

Now, unpack the compressed tar archive. You will use the following commands (assuming the archive was downloaded to your 'HOME' downloads folder).

cd $HOME/Downloads

tar -xvzf SMDV301.tgz

Next, run the installation script. The installation program must be run as the root user to allow the database to be configured for all users.

cd SMDV301

sh spinstalldb.sh

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Installation for Cluster Compute Node...
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Further configuration on the head node...

Step 1:  Obtain the group id of the sparsrvc group...

getent group sparsrvc | cut -d: -f3


Step 2:  Obtain the user id of the sparsrvc user...
 
getent passwd sparsrvc | cut -d: -f3


Perform either Step 3a or 3b

Step 3a:  Export the directory '/var/spartan/spartanrc/spartan16server/SpartanServerRepository' to the compute nodes.

Step 3b:  Alternatively, move the /var/spartan/spartanrc/spartan16server/SpartanServerRepository directory to a directory shared with the compute nodes and then create a symbolic link to it.

mv /var/spartan/spartanrc/spartan16server/SpartanServerRepository {SHARED_DIRECTORY}

ln -s {SHARED_DIRECTORY}/SpartanServerRepository       /var/spartan/spartanrc/spartan16server/SpartanServerRepository

On each compute node..


Step 1:  During installation of Spartan '16, the installer will create the Spartan Compute Service group and user, sparsrvc.  The sparsrvc group and user will be assigned the next available group id and user id.  Since the group and user id must be kept in sync with the head node,  run the following commands to setup the sparsrvc group and user prior to installing Spartan '16 on the compute node.

groupadd --gid {GID_FROM_HEADNODE} --system sparsrvc

useradd --uid {UID_FROM_HEADNODE} --system --gid sparsrvc --comment "Spartan Compute Service" -M --home "/var/spartan" --shell "/bin/bash" sparsrvc


Step 2:   Download and install Spartan '16.2.1   (1.2GB)

cd /usr

tar -xvzf /tmp/spar16.2.1_x86-64.tgz

cd spartan16.2_x86-64/

./sp_install --cluster-node --license-type network --license-server {IP address or FQDN of the head node}


Step 3:   Check the license on the cluster node by running the following command...

spartan16 --license-check --cluster-node

Perform either Step 4a or 4b
Step 4a:  Make the Spartan molecule data submitted to the head node available to the compute node.  The path must be the same on the head node and the compute node.

cd /var/spartan/spartanrc/spartan16server

mkdir SpartanServerRepository

mount -t nfs {HEADNODE_HOSTNAME}:/var/spartan/spartanrc/spartan16server/SpartanServerRepository 

/var/spartan/spartanrc/spartan16server/SpartanServerRepository


Step 4b:   Alternatively, create a symbolic link if server repository was moved to a directory shared with the compute node.

ln -s {SHARED_DIRECTORY}/SpartanServerRepository /var/spartan/spartanrc/spartan16server/SpartanServerRepository