High Performance Computing (HPC)

The HPC-USFQ is accessible through USFQ's internal network and is open for the use of any full-time professor-researcher who is interested in using the equipment. However, it is important to follow an application process to become a HPC-USFQ user.

All applications must be sent to the HPC-USFQ Administrator (F. Javier Torres: jtorres@usfq.edu.ec). The document must contain the following information:

• Name of main researcher and collaborators
• Department(s) of the researcher and collaborators
• Description of the research line to be developed
• Summary of each project to be developed
• Description of the products expected to be obtained in the projects (i.e., theses, local publications, international publications, ...)
• List and description of the programs required for the job
• Justification for the need for high performance computing for work

Before submitting any application, it is important that the interested researcher reviews the HPC-USFQ usage policies (download PDF file).

1. The use of the HPC-USFQ system is free for all members of the USFQ community who require high-performance computing for their research activities.
2. Each researcher's access to the HPC-USFQ system will be through a personal account whose creation must be previously approved by the dean of the polytechnic, the administrator, and the deanship the interested researcher belongs to. The authorization for the creation of an account in the HPC-USFQ will obey a process of analysis and evaluation of the individual needs that a researcher has regarding disk space, calculation time, amount of memory, and ease of program implementation to be used.
3. Remote access to the HCP-USFQ system from USFQ facilities will be guaranteed by the USFQ Systems Department. A user of the authorized HPC-USFQ system should request, of the personnel from the USFQ Systems Department (with a copy to the administrator), the necessary settings on their personal computer that allow entry to the HPC-USFQ.
4. For security reasons, the HPC-USFQ system will not be accessible from a computer outside USFQ facilities. Only in special cases, the administrator will authorize the entry of a user to the HPC-USFQ from a computer that is outside the USFQ facilities and only through a temporary account.
5. Under no circumstances will the creation of student accounts be authorized in the HPC-USFQ system. This does not prevent an investigator from sharing their account with members of their research group, whether they are members of the USFQ community or external. However, it should be clarified that the researcher who is authorized to create an account will be considered solely responsible for its proper use.
6. Each investigator authorized to use the HPC-USFQ system will be assigned a time limit for each calculation job. The allocation of time for each calculation will be determined based on the needs of each researcher.
7. The submission of calculations for all users of the HPC-USFQ system will be organized through a job manager for HPC. This means that all the jobs that are sent to the HPC-USFQ system will have a waiting time that will depend on the following factors:
   • Calculation time requested for the job (maximum time = limit assigned to each user)
   • Number of nodes and cpus requested for the job (maximum number of nodes = 4, maximum number of cpus = 16 × number of nodes)
   • Income priority assigned to the job (priority types = normal, high, or administration).
   Each user of the HPC-USFQ system will be able to submit a limited number of high priority jobs that will automatically renew each month. The priority for administration will not be available to users since it will be reserved for maintenance, development, and implementation of programs on the HPC-USFQ system.
8. The HPC-USFQ system is a piece of equipment designed to be improved in terms of: (i) processing capacity (incorporation of nodes), (ii) storage capacity (incorporation of disks), and (iii) optimization of applications (development and program improvement). It is recommended that users of the HPC-USFQ system allocate financial and human resources that contribute to the growth of the team.
9. Users who contribute to the growth of the HPC-USFQ in terms of storage and optimization of applications will benefit from an increase in the number of calculations to be sent with high priority per month.
10. In the particular case that a user finances the acquisition of one or more blades to be incorporated into the HPC-USFQ system, the user managing the acquisition will have the right to use the incorporated node(s) almost exclusively. This means that a percentage (from 10% to 20%) of the total monthly calculation time of the incorporated node(s) must be made available to other users. The percentage of calculation time of the built-in node(s) that is destined for common use will be agreed by the acquisition manager user and the HPC-USFQ system administrator. It should be noted that the increase in one or more blades must be accompanied by an increase in the total storage capacity of the equipment.
11. The HPC-USFQ system is a high-performance computing device and not a storage device, so its disk space is limited. With this in mind, it is the obligation of each user to delete the files that result from their calculations on a regular basis to avoid equipment malfunction.
12. The installation of any program, component or library within the HPC-USFQ system must be approved by the polytechnic's deanship, the administrator and the deanship to which the interested researcher belongs. It is also necessary to consider that each user must collaborate with the installation of the program or programs that they require. This implies that you must manage the acquisition of the license by the USFQ (this does not apply to free distribution programs) and make sure to request the version of the program that is appropriate for the architecture and characteristics of the HPC-USFQ system.
13. Under no circumstances will the installation of a pirated version of any commercial program be authorized. Additionally, if a user wishes to install their own program, they must previously demonstrate that it is their own and does not infringe national or international copyright laws.
14. TAll research activities carried out in the HPC-USFQ system will be governed by the provisions of USFQ's "The Investigator's Manual".
15. All users of the HPC-USFQ system must sign an acceptance document of the High Performance Computing System Use and Administration Policies (HPCUSFQ) as a requirement for the creation of their personal computer access account.

Gaussian 09

CRYSTAL09

VASP 5.3.3

NAMD

LAMMPS

GROMACS