Center for Computational Research

This information is being deprecated with the phase out of the legacy software

CCR hosts several software licenses for users that are restricted to the group that purchased them.  Below are the guidelines for each license.  All of these should now be entered into ColdFront as allocation requests.  Any software specific license info is provided to the PI to agree to when requesting the allocation.  When activating the allocation, set the freeipa_group attribute to the proper group as described below.  Then run the ColdFront scripts to update the allocation users' groups.

If you're unsure, please ask Dori or Cynthia before adding a user to a group without the license owner's permission.

Primary Software Used by CCR Users:

Abaqus - there are two:

1. One was purchased by the Mechanical & Aerospace Engineering (MAE) and Civil, Structural & Environmental Engineering (CSEE) departments and the license is hosted on SENS servers.  In order to access the license, users must be in the 'abaqus' group.  All faculty and student users from MAE and CIE departments should be placed in this group.  SENS also manages a special group for Dr. Sonjoy Das and his students.  There are 50 reserved licenses on the SENS server for them.  So, regardless of what department a student is in, if they are Dr. Das' student, they should also be placed in the 'abaqus' group.
   
   
2. Dr. Aref owns his own license.  He grants people access to his unix group (grp-aaref) if he wants them using his license.  This is not done through a separate software allocation in ColdFront.  He would add them to his project and allocation for the cluster and then they'd be added to his group

Ansys/Fluent/CFX - as of October 2022 per Leo Danilovich at SENS IT, "ALL SEAS faculty now approved to use Ansys on CCR since that product has been moved under Dean's budget"

• PIs are instructed when requesting the allocation, that these are research licenses and limited in quantity.  CCR should not be used for class work. 
• Anyone outside School of Engineering must provide their own license or get permission from SENS to use it.  
• Any industry users MUST provide their own license as they use the software for commercial purposes.  

Users need to be added to 'cfduser' group.  

Original information:

Details about this license provided by Dr. VanSlooten:

"We have two kinds of Ansys licenses, Academic Teaching Licenses and Academic Research Licenses. We have 250 Teaching licenses, but only 25 Research licenses.  The Teaching licenses are much cheaper, but limit the size of the problem that can be solved; however, they are exactly the same code as the Research licenses.  Only Research licenses can be accessed from the CCR cluster.  I usually interview the person requesting access to the 'cfduser' group to determine their knowledge of Ansys.  For newcomers, I direct them to 1019 Furnas where there are 30 quad  PC's with access to the Ansys software.  When they show me a working model of their problem and a need for more computational power, I approve their request for access.  A second factor is that the CCR is not staffed to handle a lot of student questions about utilization of Ansys on the CCR cluster.  This burden falls on Shawn and Cynthia." 

CASTEP 

This is a free license but the PI must apply for access to it and send us verification of the developer's approval.  Details for this are provided when they request the allocation.  Once provided with this approval, set the freeipa_group attribute to 'castep'

CHARMM - Several groups have purchased CHARMM licenses. None are open to users outside of these groups. If anyone wants access, they must buy a new license. Anyone else has to purchase an academic license. The license is issued to the faculty member for his/her research group. There is no institutional or center license.
Anyone working for Professor Markelz should be in her group (grp-amarkelz) and by default is also added to the 'charmm' group.
Wenjun builds and manages his own installations of CHARMM. Wenjun and his group also use the ones in /util/academic/charmm. He provides Cynthia the latest versions to install. Anyone in the grp-wjzheng group are also in the charmm group.

 

Columbus - quantum chemistry

This is a free license but the PI must apply for access to it and send us verification of the developer's approval.  Details for this are provided when they request the allocation.  Once provided with this approval, set the freeipa_group attribute to 'columbus'

COMSOL- As of 2/2019, we are no longer installing separate versions of comsol for groups.  Everyone has access to /util/common/comsol  - 

1.  Each group should create their own module file & directory, like:  /projects/academic/pi_group/modulefiles/comsol/ 

2.  Copy the the example file in /util/common/comsol/modulefiles/comsol/5.3.lua to the group's directory in step 1

3.  Edit the .lua file to update the license server information (usually this means pointing to a SENS server.  Industry users may point to CCR's server (depending on service agreement) or have their own they point to)

4.  Then users source their personal modules setup and load the comsol module:

Existing Comsol users:

There are several owned by PIs & departments; however many of them are outdated and not in use any longer.  

As of 7/9/21 - Leo from SENS says this is no longer in place.

UB license purchased by MAE department; Dr. Mark Swihart is in charge of who gets access to it outside of the MAE department. Any faculty in MAE may have access to this software and should request an allocation for it. Set the freeipa_group attribute to 'comsol'. Files located in /util/academic/comsol-ub

CPLEX - free to download but users must agree to license agreement (see attachment below).  This text is provided in the allocation request form.  If the PI agrees to it, we activate the allocation and set the freeipa_group attribute to 'cplex'

The license agreement for IBM CPLEX allows for us to install on the cluster but requires that we notify all users of the license agreement and have them certify that they've read and agree to it (see below). 

Your Responsibilities

You represent that you are either a Registered Educator or a Registered Student.

You agree to:

1. Read, understand, and agree to be bound by the terms of this Agreement.
2. As a Registered Educator ensure that any Registered Student to whom you provide access to any Eligible Resources has read, understands, and agrees to be bound by the terms of this Agreement. Except for Cloud services, you also agree to maintain records of all copies made of Eligible Resources, including the names and email addresses of the users to whom they were distributed.
3. Allow IBM to monitor your utilization of resources available thru this offering and publicly report on overall IBM Academic Initiative participation. At no time will your individual participation be publicly shared without your consent.
4. Cloud access must be requested by each qualifying Registered Educator and Registered Student.

FSL Tools

This is a free license but the PI must apply for access to it and send us verification of the developer's approval.  Details for this are provided when they request the allocation.  Once provided with this approval, set the freeipa_group attribute to 'fsl'

Gaussian - As of 2019 this software can be run on any CCR compute node.  PIs should request an allocation in ColdFront and before approving, CCR should send a copy of the license terms (see bottom of page for attachment).  It's important to note that the license approves use of the software for academic use only and is restricted to current UB-affiliated faculty/staff/students only.  No external collaborators, including former students, are permitted to use it.  Set the freeipa_group attribute to 'gaussian'.

As of May 2021 UB signed an agreement with Gaussian for non-UB students: "students from other institutions participating in UB-sponsored programs at UB who have been granted volunteer appointments at UB" are allowed to use the software

LSDYNA - License owned by the Civil, Structural, & Environmental Engineering Department. Any faculty is CSEE may have access to this software and should request an allocation for it. Set the freeipa_group attribute to 'lsdyna'. Anyone outside of this department needs permission from Dr. Aref (aaref@buffalo.edu)

This is owned by Dominik Roesch (drosch@buffalo.edu).  PIs interested in using this software should contact him and forward his approval to ccr-help.  This information is provided when requesting an allocation.  If approved, set the freeipa_group attribute to 'onetick'

Orca

This is a free license but the PI must apply for access to it and send us verification of the developer's approval.  Details for this are provided when they request the allocation.  Once provided with this approval, set the freeipa_group attribute to 'orca'

qchem - licensing is no longer functional in CCR environment.  The only option is to purchase new software with updated licensing options which none of the Chemistry groups opted to do.  As of 2022, this software no longer works at CCR.

QIIME2 (64-bit) - licensed owned by the Michael Buck (mjbuck) group.  The 32-bit software is available to all users.  However, the 64-bit version is a paid license.  An allocation must be accepted and they are instructed to provide us with approval from Mike Buck's group.  Once received, set the freeipa_group attribute to 'usearch'.    If you have any questions about this, contact Jonathan Bard (jbard@buffalo.edu) before providing access to any new group.

"Restricted use licensing The 64-bit version requires a paid license. Terms depend on how the software will be used. Restricted use allows non-commercial users to process their own data and perhaps those of collaborators, but not to create a public service such as a web site. Different pricing applies to commercial and unrestricted non-profit use—if this applies to you, please ask me for details. How many licenses do you need? If N usearch processes are executing at one time, then you need N licenses. In other words, the license counts the maximum number of copies of the usearch binary that may be running, not the number of users who have access to the software." 

Bard:  "We are allowed to share between collaborators. There is an expectation to only use one usearch process at a time, which isn’t a problem typically because only one student will be processing data."

StarCCM/StarCD - license owned by Dr. Hui Meng now managed at SENS.  Software installed in /util/academic/starccm and owned by starccm group.  The only PIs able to request allocations for it are Dr. Meng and Vincent Tutino.  If Hui would like other PIs to have access to it, we would need to add that PI's group to the resource in ColdFront and then instruct him/her to request an allocation for the license.  When approving it, set the freeipa_group attribute to 'starccm'

stata

This is owned by Brian Wolfe (Department of Finance, School of Management) and the only PIs able to request allocations for it are him and Dominik Roesch.  If Brian would like other PIs to have access to it, we would need to add that PI's group to the resource in ColdFront and then instruct him/her to request an allocation for the license.  When approving it, set the freeipa_group attribute to 'stata'

TCAD

This is managed by Vasili Perebeinos and the only PIs able to request allocations for it are him and Uttam Singisetti.  If Vasili would like other PIs to have access to it, we would need to add that PI's group to the resource in ColdFront and then instruct him/her to request an allocation for the license.  When approving it, set the freeipa_group attribute to 'tcad'

Additional Software Owned by Private Research Groups - not included in ColdFront allocations:

ADF - licenses owned by Drs. Coppens and Autschbach.  Installed in their own project space and users must be part of their group to access.
autostructure & dyna - szypersk group
dwave & gams - dpn2 group

gate - rutaoyao group

MedEX - nucmed group, managed by David Wack (dswack)
titan - gmfg group, managed by Dr. Abani Patra (abani)
VASP - license owned by Dr. Zurek; must be given permission by her to be added to the 'vasp' group