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Computational Astrophysics

The physics of diffuse, ionized gases - plasmas - and gravity in deep space are of great interest to researchers investigating how the early universe developed. The use of high-performance computing allows computational astrophysicists to create simulations that extend over cosmic times and...

Ceph in HPC Environments at SC16

Overview Individuals from MSI , RedHat Inc. , Intel Corp ., Indiana University (Jetstream), Laureate Institute for Brain Research , University of Michigan Advanced Research Computing Technology Services came together at SC16: The International Conference for High Performance Computing, Networking,...

MSI Users Bulletin - September 2016

The Users Bulletin provides a summary of new policies, procedures, and events of interest to MSI users. It is published quarterly.

To request technical assistance with your MSI account, please contact

1. Accounts for Non-UMN MSI Users: MSI is transitioning from using sponsored accounts for non-UMN affiliated users to a “Person of Interest (POI)” designation. This change will create a greater level of security for accounts.

MSI is no longer accepting sponsored accounts as valid UMN Internet IDs for new users. As of January 1, 2017, sponsored accounts will no longer be allowed to log in to MSI resources. PI groups who have users with sponsored accounts must convert the accounts to POI. PI groups will need to get POI status for any external user they wish to add to their group. See the FAQ for more information.

The MSI Tech Support staff ( will assist non-University affiliated PIs with creating POIs. University-affiliated PIs are authorized to set up POIs with the University.

2. High Performance Storage (Panasas) Expansion:  MSI staff and Panasas expanded the Panasas high-performance storage system on September 7, 2016. Ten new AS20 shelves with 10 TB drives, expanded SSDs, and improved director blades will replace ten of the original AS14 storage shelves. In net, the high-performance storage system capacity will expand by 1 PB to a total of 4.5 PB.    

3. Overclocked Returned to Interactive Lab Queue Resources: MSI has worked with the vendor, LiquidCool Solutions, to return the four Overclocked nodes to the interactive queue. The processors and GPUs have been upgraded to the Intel Xeon 5698/4.4GHz and Nvidia Tesla M2090s. The nodes each have 2 physical cores, 24 GB of memory, and 2 x 120 GB SSDs. The nodes are available via the oc queue.  

4. Annual Account Renewal Deadline, December 1: The deadline for annual MSI account renewals is December 1. PIs and Group Administrators will receive email notification when the renewal period is open, which will be on or about November 1. Renewals are submitted using the myMSI portal. Renewal by December 1 ensures continued MSI access through the following calendar year.

5. MSI Beta: MSI’s website now includes a page that describes projects that are part of our MSI Beta program. MSI Beta is a way for MSI staff and users to explore new technologies without hindering ongoing research. Instructions for participating in these programs can be found on the page.

6. Research Ethics: The Office of the Vice President for Research (OVPR) has launched a University-wide research ethics campaign. This campaign is intended to emphasize our collective responsibility to uphold the highest ethical standards. An article appears in the OVPR’s Inquiry blog that describes the campaign and upcoming symposiums and other events concerning research ethics.

OVPR also maintains a Research Ethics webpage.

7. Fall Tutorials: The list of upcoming tutorials for the fall has been posted on the MSI website. See the list on the MSI website.

8. Job Available at MSI:

a. Biological Mass Spectrometry Analyst

9. Useful Webpages: Looking for help with using MSI? One of these pages may have the information you need:

a. Services available at MSI

b. Getting Started (includes Quickstart Guides)

c. MSI Systems

d. Help and Documentation

e. Staff Listing and Areas of Expertise

f. Upcoming Events and Tutorials

g. Proposal Support


Utilizing Computer Modeling and Simulation Software for the Design of a Next Generation Vehicle


Using Computer Aided Design to Improve the Safety, Performance, and Environmental Impact for a Small Combustion Vehicle

This group’s research aim is to develop methods for evaluating next-generation vehicle technology. These are technologies intended to make vehicles more fuel efficient and safer. The researchers are using a variety of Computer Aided Engineering (CAE) tools on the supercomputers to design specific subsystems.

  • Fluent and CFX by ANSYS are computational fluid dynamics design tools used to simulate airflow around the vehicle. This allows researchers to calculate the lift, drag, and moments on the car and on important aerodynamic components. The group is optimizing these in order to get the most traction and allow the car to be stable and more aerodynamic.
  • Altair Hyperworks is a mechanical finite element analysis tool. It is being used to analyze novel vehicle chassis structures.  The researchers are evaluating concepts that can reduce the weight of future vehicles without sacrificing safety. Other key parameters that researchers are looking at are the stiffness, cost and ease of manufacturing.
  • Ricardo WAVE is a 1D engine simulation program. It is used to analyze the impact of the intake and exhaust geometry on the overall efficiency of the engine.

Every year, the group's models continue to improve through more rigorous simulation and validation of models. This is done by creating physical models and running similar tests to what was simulated and comparing the results. This allows future vehicles to be designed more precisely so that they can be more fuel efficient and safer.

Return to this PI's main page.

Group name: 

A New Computer Model for Air Pollution

Scientists studying air pollution use powerful computer models to simulate how various types of pollution spread in the atmosphere. Among these models are Eulerian Chemical Transportation Models (CTMs), which are able to simulate the effectiveness of pollution-reduction efforts. This provides...


Software Support Level: 
Secondary Support
Software Description: 

The basic philosophy behind Molcas is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. This is not an easy task. Our knowledge about how to obtain accurate properties for single reference dominated ground states is today well developed and MOLCAS contains a number of codes that can perform such calculations (MP2, CC, CPF, CCSD(T) etc.). All these methods treat the electron correlation starting from a single determinant (closed or open shell) reference state. Such codes are today standard in most quantum chemistry program systems. However, the basic philosophy of MOLCAS is to be able to treat, at the same level of accuracy also, highly degenerate states, such as those occurring in excited states, at the transition state in some chemical reactions, in biradicaloid systems, in heavy atom systems, etc. This is a more difficult problem since the single determinental approach will not work well in such cases. The key feature of MOLCAS is the multiconfigurational approach. MOLCAS contains codes for general and effective multiconfigurational SCF calculations at the Complete Active Space (CASSCF) level, but also employing more restricted MCSCF wave functions (RASSCF). It is also possible, at this level of theory, to optimize geometries for equilibrium and transition states using gradient techniques and to compute frequencies.

Software Access Level: 
Open Access
Software Categories: 
Software Interactive/GUI: 
General Linux Documentation: 

To run this software interactively in a Linux environment run the commands:

module load molcas
export MOLCAS_WORKDIR=/scratch1/$USER
molcas -np 16 myjob.input



Definitions Allocation period The allocation period corresponds to the calendar year, January 1 to December 31. Group Members of a PI group High Performance Computing Includes not only traditional input and output from supercomputing systems operated by the Institute, but also other activities in...

Using Computational Chemistry to Solve Energy Challenges

The challenge of finding “green” energy resources to replace non-renewable fossil fuels is a topic of great interest for researchers. Chris Cramer (Distinguished McKnight Professor of Chemistry ; MSI Fellow ) and his research group and collaborators are among those who are using high-performance...

MSI Supporting DOE Grants in Computational Chemistry

MSI is proud to spotlight some of our researchers in a new series of articles that are aimed both at highlighting their research and illustrating how MSI facilitates it. Christopher Cramer’s group uses supercomputing resources to push the limits of present-day computational chemistry tools in order...

Modeling Transition Metal and Actinide Chemistry

The research group of Professor Laura Gagliardi ( Chemistry ) uses quantum chemistry methods to study chemical systems containing transition metals and even heavier atoms like lanthanides and actinides. Gagliardi group projects that currently use MSI include: simulations of actinide chemistry in...