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	<id>https://snicdocs.nsc.liu.se/w/api.php?action=feedcontributions&amp;feedformat=atom&amp;user=Xin+Li+%28PDC%29</id>
	<title>SNIC Documentation - User contributions [en]</title>
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	<updated>2026-04-08T17:38:08Z</updated>
	<subtitle>User contributions</subtitle>
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	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Intermediate_Topics_in_MPI_(June_2022)&amp;diff=7922</id>
		<title>Intermediate Topics in MPI (June 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Intermediate_Topics_in_MPI_(June_2022)&amp;diff=7922"/>
		<updated>2022-10-27T08:38:22Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Intermediate Topics in MPI |fields=Scientific computing |event type=Workshop |location=Online, organised by ENCCS, PDC and HPC2N |start date...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Intermediate Topics in MPI&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Workshop&lt;br /&gt;
|location=Online, organised by ENCCS, PDC and HPC2N&lt;br /&gt;
|start date=2022-06-14&lt;br /&gt;
|end date=2022-06-17&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This workshop targets programmers in both academia and industry who already have experience with basic MPI and are ready to take the next step to more advanced usage. Topics which will be covered include communicators, groups, derived data types, one-sided communication, non-blocking collectives and hybrid MPI+threading approaches. Lectures will be interleaved with hands-on exercises. All exercises will be written in C, but the instructors will be able to answer questions about MPI in Fortran and Python.&lt;br /&gt;
&lt;br /&gt;
== Time ==&lt;br /&gt;
Tuesday 2022-06-14 09:00 - Friday 2022-06-17 12:30&lt;br /&gt;
&lt;br /&gt;
== Course webpage and registration ==&lt;br /&gt;
For more information and registration, see [https://enccs.se/events/2022-06-intermediate-topics-in-mpi/ Course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=UppASD_Autumn_School_(October_2022)&amp;diff=7921</id>
		<title>UppASD Autumn School (October 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=UppASD_Autumn_School_(October_2022)&amp;diff=7921"/>
		<updated>2022-10-27T08:28:18Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=UppASD Autumn School |fields=Computational materials science |event type=Workshop |location=Stockholm |start date=2022-10-11 |end date=2022-...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=UppASD Autumn School&lt;br /&gt;
|fields=Computational materials science&lt;br /&gt;
|event type=Workshop&lt;br /&gt;
|location=Stockholm&lt;br /&gt;
|start date=2022-10-11&lt;br /&gt;
|end date=2022-10-13&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This three-day school focuses on modelling of atomistic spin dynamics. It includes an overview of the physics background, and tutorials for using the UppASD program to simulate magnetisation dynamics as modelled by the atomistic- and multi-scale versions of the Landau-Lifshitz-Gilbert (LLG) equation. The school will also describe how to simulate coupled magnetisation and lattice vibration dynamics as modelled by spin-lattice dynamics.&lt;br /&gt;
&lt;br /&gt;
== Time ==&lt;br /&gt;
Tuesday 2022-10-11 09:00 - Thursday 2022-10-13 17:00&lt;br /&gt;
&lt;br /&gt;
== Course webpage and registration ==&lt;br /&gt;
For more information and registration, see [https://www.pdc.kth.se/about/events/uppasd-autumn-school-2022-1.1187827 Course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(October_2022)&amp;diff=7920</id>
		<title>Introduction to PDC (October 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(October_2022)&amp;diff=7920"/>
		<updated>2022-10-27T08:19:28Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Introduction to PDC Systems |fields=Scientific computing |event type=Course |location=Online, organised by PDC |start date=2022-10-27 |end d...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC Systems&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2022-10-27&lt;br /&gt;
|end date=2022-10-28&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This course runs over two half-days and focuses on how to use the Dardel high-performance computing system at PDC. In this course, we will cover basic information about Dardel and how to use the system, including an overview of the infrastructure, accounts, logging in, running jobs, storing data, and compiling code. We will also cover relevant topics such as Bash shell, Easybuild, Singularity, SLURM job scripts, Matlab, and Python virtual environment. Hands-on exercises will be available for participants to practise using Dardel.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff.&lt;br /&gt;
&lt;br /&gt;
== Course webpage and registration ==&lt;br /&gt;
For more information and registration, see [https://www.pdc.kth.se/about/events/introduction-to-pdc-systems-course-1.1195336 Course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(March_2022)&amp;diff=7859</id>
		<title>Introduction to PDC (March 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(March_2022)&amp;diff=7859"/>
		<updated>2022-03-08T18:57:16Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): &lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC Systems&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2022-03-23&lt;br /&gt;
|end date=2022-03-24&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This is a two half-day course focused on how to use the new Dardel system that PDC provides. In this course, we will cover basic information about Dardel and how to use the system, including an overview of the infrastructure, accounts, logging in, running jobs, storing data, and compiling code. We will also cover relevant topics such as Bash shell, SLURM script for efficient hardware utilization, Python virtual environment, Matlab, and Easybuild. Hands-on exercises will be available for participants to practice using Dardel.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff.&lt;br /&gt;
&lt;br /&gt;
== Course webpage and registration ==&lt;br /&gt;
For more information and registration, see [https://www.pdc.kth.se/about/events/training/introduction-to-pdc-systems-course-1.1149255 Course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(March_2022)&amp;diff=7858</id>
		<title>Introduction to PDC (March 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(March_2022)&amp;diff=7858"/>
		<updated>2022-03-08T18:56:43Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Introduction to PDC Systems |fields=Scientific computing |event type=Course |location=Online, organised by PDC |start date=2022-03-23 |end d...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC Systems&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2022-03-23&lt;br /&gt;
|end date=2022-03-24&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This is a two half-day course focused on how to use the new Dardel system that PDC provides. In this course, we will cover basic information about Dardel and how to use the system, including an overview of the infrastructure, accounts, logging in, running jobs, storing data, and compiling code. We will also cover relevant topics such as Bash shell, SLURM script for efficient hardware utilization, Python virtual environment, Matlab, and Easybuild. Hands-on exercises will be available for participants to practice using Dardel.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff.&lt;br /&gt;
&lt;br /&gt;
== Course webpage and registration ==&lt;br /&gt;
For more information and registration, see [https://www.pdc.kth.se/about/events/introduction-to-the-new-dardel-system-at-pdc-1.1124331 Course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_Towards_Pre-exascale_and_Beyond_(March_2022)&amp;diff=7847</id>
		<title>ENCCS/PDC VeloxChem Workshop: Quantum Chemistry Towards Pre-exascale and Beyond (March 2022)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_Towards_Pre-exascale_and_Beyond_(March_2022)&amp;diff=7847"/>
		<updated>2022-02-04T08:55:29Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry Towards Pre-exascale and Beyond |fields=VeloxChem; Quantum chemistry; High performance compu...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry Towards Pre-exascale and Beyond&lt;br /&gt;
|fields=VeloxChem; Quantum chemistry; High performance computing&lt;br /&gt;
|event type=Workshop&lt;br /&gt;
|location=Online, organised by ENCCS and PDC&lt;br /&gt;
|start date=2022-03-03&lt;br /&gt;
|end date=2022-03-04&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
Quantum molecular modelling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the [https://veloxchem.org/ VeloxChem program package]. We will highlight its efficient use on modern HPC architectures, such as the Dardel system at PDC and the pre-exascale supercomputer LUMI, 50% of which is available to academic users of the consortium states, including Sweden and Denmark. This event is for researchers and students already familiar with quantum chemistry that want to learn how to:&lt;br /&gt;
&lt;br /&gt;
* Perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources.&lt;br /&gt;
* Understand the performance considerations that influence algorithm design in quantum chemistry.&lt;br /&gt;
* Evaluate the best setup for large scale quantum chemical simulations on HPC hardware.&lt;br /&gt;
&lt;br /&gt;
== Learning outcomes ==&lt;br /&gt;
In this workshop, you will learn how to use the [https://veloxchem.org/ VeloxChem program package] to&lt;br /&gt;
&lt;br /&gt;
* Perform quantum chemical simulations of ground- and excited-state properties of large systems.&lt;br /&gt;
* Leverage the aggregate resources of modern HPC clusters like Dardel and the pre-exascale supercomputer LUMI to efficiently tackle large molecular systems.&lt;br /&gt;
* Use the Python application programming interface (API) of VeloxChem to analyze your results.&lt;br /&gt;
&lt;br /&gt;
== Prerequisites ==&lt;br /&gt;
We assume that participants have:&lt;br /&gt;
&lt;br /&gt;
* A sufficiently thorough prior knowledge of self-consistent field theory, at the level presented in the Modern Quantum Chemistry textbook by Szabo and Ostlund.&lt;br /&gt;
* Worked previously with other quantum chemical software packages.&lt;br /&gt;
* Some familiarity with the Python programming language.&lt;br /&gt;
&lt;br /&gt;
== Webpage and registration ==&lt;br /&gt;
For more information and registration refer to the [https://enccs.se/events/events-2022-march-veloxchem-workshop event webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Dec_2021)&amp;diff=7840</id>
		<title>Introduction to PDC (Dec 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Dec_2021)&amp;diff=7840"/>
		<updated>2021-12-16T22:03:19Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): &lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to the new Dardel system at PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2021-12-06&lt;br /&gt;
|end date=2021-12-06&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
You are invited to an online lecture on how to use the new Dardel system at PDC. The lecture will focus on basic and advanced methods for using Dardel, including logging in, running software, storing data, compiling code, and more. After the lecture, there will be time for participants to ask questions and have interactive discussions with PDC staff.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff.&lt;br /&gt;
&lt;br /&gt;
== Course webpage ==&lt;br /&gt;
https://www.pdc.kth.se/about/events/introduction-to-the-new-dardel-system-at-pdc-1.1124331&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=OpenFOAM_Training_Workshop_(Dec_2021)&amp;diff=7839</id>
		<title>OpenFOAM Training Workshop (Dec 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=OpenFOAM_Training_Workshop_(Dec_2021)&amp;diff=7839"/>
		<updated>2021-12-16T22:02:52Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=OpenFOAM Training Workshop offered by ENCCS and PDC |fields=Scientific computing |event type=Course |location=Online, organised by ENCCS and...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=OpenFOAM Training Workshop offered by ENCCS and PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by ENCCS and PDC&lt;br /&gt;
|start date=2021-12-07&lt;br /&gt;
|end date=2021-12-08&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Course overview ==&lt;br /&gt;
OpenFOAM is a widely-used open-source code in computational fluid dynamics (CFD).  OpenFOAM uses finite volume method to solve governing equations of fluid motion through modules written in C++.  This workshop will cover all foundational aspects of OpenFOAM, including an introduction to OpenFOAM enviroment as well as running on HPC resources.  It will be useful for new users to broaden their basic knowledge of OpenFOAM.&lt;br /&gt;
&lt;br /&gt;
== Pre-requisites ==&lt;br /&gt;
Basic knowledge of using Linux will be required. Participants are expected to know basic numerical analysis and have CFD theoretical background.&lt;br /&gt;
&lt;br /&gt;
== Course web page and registration ==&lt;br /&gt;
For more information and registration refer to the [https://enccs.se/events/2021/12/openfoam-workshop ENCCS] and the [https://www.pdc.kth.se/about/events/openfoam-training-workshop-offered-by-enccs-and-pdc-1.1116691 PDC course page].&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Dec_2021)&amp;diff=7838</id>
		<title>Introduction to PDC (Dec 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Dec_2021)&amp;diff=7838"/>
		<updated>2021-12-16T21:57:43Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Introduction to the new Dardel system at PDC |fields=Scientific computing |event type=Course |location=Online |start date=2021-12-06 |end da...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to the new Dardel system at PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online&lt;br /&gt;
|start date=2021-12-06&lt;br /&gt;
|end date=2021-12-06&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
You are invited to an online lecture on how to use the new Dardel system at PDC. The lecture will focus on basic and advanced methods for using Dardel, including logging in, running software, storing data, compiling code, and more. After the lecture, there will be time for participants to ask questions and have interactive discussions with PDC staff.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff.&lt;br /&gt;
&lt;br /&gt;
== Course webpage ==&lt;br /&gt;
https://www.pdc.kth.se/about/events/introduction-to-the-new-dardel-system-at-pdc-1.1124331&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=MPI_(Oct_2021)&amp;diff=7837</id>
		<title>MPI (Oct 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=MPI_(Oct_2021)&amp;diff=7837"/>
		<updated>2021-12-16T21:52:19Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=An introduction to parallel programming using Message Passing with MPI |fields=Parallel programming |event type=Course |location=Online |sta...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=An introduction to parallel programming using Message Passing with MPI&lt;br /&gt;
|fields=Parallel programming&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online&lt;br /&gt;
|start date=2021-10-25&lt;br /&gt;
|end date=2021-10-28&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Course overview ==&lt;br /&gt;
Message Passing is presently a widely deployed programming model in massively parallel high performance computing. Message Passing is suitable for programming a wide range of current computer architectures, ranging from multi-core desk top equipment to the fastest HPC systems in the world, offering several hundred thousand processing elements.&lt;br /&gt;
&lt;br /&gt;
This online course is at the beginners level and assumes no prior experience in parallel computing. The concepts behind message passing and distributed memory computing will be introduced and the syntax of the key MPI calls will be explained. The course will include point-to-point communications, non-blocking communication and the collective communications calls.  Live demonstrations and practical sessions to deepen the understanding of the lectures will be part of the course. At the end of the course participants should be able to write their own MPI programs at an intermediate level. The teaching language will be English.&lt;br /&gt;
&lt;br /&gt;
== Pre-requisites ==&lt;br /&gt;
Participants should be able to write simple programs in one or more of C, C++, Fortran or Python.  Basic knowledge of UNIX/LINUX is also required. &lt;br /&gt;
&lt;br /&gt;
== Course web page and registration ==&lt;br /&gt;
For more information and registration refer to the [https://www.hpc2n.umu.se/events/courses/2021/mpi-intro-fall HPC2N], [https://www.pdc.kth.se/about/events/an-introduction-to-parallel-programming-using-message-passing-with-mpi-1.1103658 PDC] and [https://www.lunarc.lu.se/training/an-introduction-to-parallel-programming-using-message-passing-with-mpi-25-28-october-2021/ LUNARC course page].&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_from_Laptop_to_HPC_(May_2021)&amp;diff=7787</id>
		<title>ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC (May 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_from_Laptop_to_HPC_(May_2021)&amp;diff=7787"/>
		<updated>2021-04-01T14:51:10Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): /* Course web page and registration */&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC&lt;br /&gt;
|fields=VeloxChem; Quantum chemistry; High performance computing&lt;br /&gt;
|event type=Workshop&lt;br /&gt;
|location=Online, organised by ENCCS and PDC&lt;br /&gt;
|start date=2021-05-06&lt;br /&gt;
|end date=2021-05-07&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
Quantum molecular modelling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the [https://veloxchem.org/ VeloxChem program package]. This event is for researchers and students already familiar with quantum chemistry who want to learn how to:&lt;br /&gt;
&lt;br /&gt;
* perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources, and&lt;br /&gt;
* use an interactive, computationally-oriented approach to teaching quantum chemistry.&lt;br /&gt;
&lt;br /&gt;
== Learning outcomes ==&lt;br /&gt;
In this workshop, you will learn how to use the VeloxChem program package to&lt;br /&gt;
&lt;br /&gt;
* perform quantum chemical simulations of ground- and excited-state properties of large systems,&lt;br /&gt;
* leverage the aggregate resources of modern HPC clusters to efficiently tackle large molecular systems,&lt;br /&gt;
* use the Python application programming interface (API) to prototype new methods, and&lt;br /&gt;
* design interactive computational teaching materials in Python.&lt;br /&gt;
&lt;br /&gt;
== Prerequisites ==&lt;br /&gt;
We assume that participants have:&lt;br /&gt;
&lt;br /&gt;
* a sufficiently thorough prior knowledge of self-consistent field theory, at the level presented in the Modern Quantum Chemistry textbook by Szabo and Ostlund,&lt;br /&gt;
* worked previously with other quantum chemical software packages, and&lt;br /&gt;
* some familiarity with the Python programming language.&lt;br /&gt;
&lt;br /&gt;
== Webpage and registration ==&lt;br /&gt;
For more information and registration refer to the [https://www.pdc.kth.se/about/events/enccs-pdc-veloxchem-workshop-quantum-chemistry-from-laptop-to-hpc-1.1062328 event webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_from_Laptop_to_HPC_(May_2021)&amp;diff=7786</id>
		<title>ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC (May 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=ENCCS/PDC_VeloxChem_Workshop:_Quantum_Chemistry_from_Laptop_to_HPC_(May_2021)&amp;diff=7786"/>
		<updated>2021-04-01T10:04:39Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC |fields=VeloxChem; Quantum chemistry; High performance computing |event t...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=ENCCS/PDC VeloxChem Workshop: Quantum Chemistry from Laptop to HPC&lt;br /&gt;
|fields=VeloxChem; Quantum chemistry; High performance computing&lt;br /&gt;
|event type=Workshop&lt;br /&gt;
|location=Online, organised by ENCCS and PDC&lt;br /&gt;
|start date=2021-05-06&lt;br /&gt;
|end date=2021-05-07&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
Quantum molecular modelling of complex molecular systems is an indispensable and integrated component in advanced material design, as such simulations provide a microscopic insight into the underlying physical processes. ENCCS and PDC will offer training on using the [https://veloxchem.org/ VeloxChem program package]. This event is for researchers and students already familiar with quantum chemistry who want to learn how to:&lt;br /&gt;
&lt;br /&gt;
* perform quantum chemical simulations of ground- and excited-state properties on large systems and with efficient use of HPC resources, and&lt;br /&gt;
* use an interactive, computationally-oriented approach to teaching quantum chemistry.&lt;br /&gt;
&lt;br /&gt;
== Learning outcomes ==&lt;br /&gt;
In this workshop, you will learn how to use the VeloxChem program package to&lt;br /&gt;
&lt;br /&gt;
* perform quantum chemical simulations of ground- and excited-state properties of large systems,&lt;br /&gt;
* leverage the aggregate resources of modern HPC clusters to efficiently tackle large molecular systems,&lt;br /&gt;
* use the Python application programming interface (API) to prototype new methods, and&lt;br /&gt;
* design interactive computational teaching materials in Python.&lt;br /&gt;
&lt;br /&gt;
== Prerequisites ==&lt;br /&gt;
We assume that participants have:&lt;br /&gt;
&lt;br /&gt;
* a sufficiently thorough prior knowledge of self-consistent field theory, at the level presented in the Modern Quantum Chemistry textbook by Szabo and Ostlund,&lt;br /&gt;
* worked previously with other quantum chemical software packages, and&lt;br /&gt;
* some familiarity with the Python programming language.&lt;br /&gt;
&lt;br /&gt;
== Course web page and registration ==&lt;br /&gt;
For more information and registration refer to the [https://www.pdc.kth.se/about/events/enccs-pdc-veloxchem-workshop-quantum-chemistry-from-laptop-to-hpc-1.1062328 course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Analyzing_data_in_an_HPC_environment_using_R_(April_2021)&amp;diff=7785</id>
		<title>Analyzing data in an HPC environment using R (April 2021)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Analyzing_data_in_an_HPC_environment_using_R_(April_2021)&amp;diff=7785"/>
		<updated>2021-04-01T09:55:53Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Analyzing data in an HPC environment using R |fields=R; High performance computing |event type=Course |location=Online, organised by PDC |st...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Analyzing data in an HPC environment using R&lt;br /&gt;
|fields=R; High performance computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2021-04-22&lt;br /&gt;
|end date=2021-04-22&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Course overview ==&lt;br /&gt;
R is a freely available language and environment for statistical computing and graphics which provides a wide variety of statistical and graphical techniques: linear and nonlinear modelling, statistical tests, time series analysis, classification, clustering. But default R is not executed in parallel and consequently - for huge datasets or for extensive calculations - the analysis of your data can be quite slow.&lt;br /&gt;
&lt;br /&gt;
In this course, which is being organised by PDC in its role as a SNIC PRACE training centre, you will learn what parallelization means, and how to make your R code faster using parallelization. We will also teach you how to run these codes on Tegner, which is a high-performance computing (HPC) cluster at PDC.&lt;br /&gt;
&lt;br /&gt;
== Pre-requisites ==&lt;br /&gt;
* Basic knowledge of R/RStudio and Linux&lt;br /&gt;
* an account with PDC (If you do not already have an account with PDC, please [https://www.pdc.kth.se/support/documents/getting_access/get_access.html#apply-via-pdc-webpage apply according to these instructions].)&lt;br /&gt;
&lt;br /&gt;
== Course web page and registration ==&lt;br /&gt;
For more information and registration refer to the [https://www.pdc.kth.se/about/events/analyzing-data-in-an-hpc-environment-using-r-1.1057170 course webpage]&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7784</id>
		<title>Introduction to PDC (Nov 2020)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7784"/>
		<updated>2021-04-01T09:40:35Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): &lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Online, organised by PDC&lt;br /&gt;
|start date=2020-11-18&lt;br /&gt;
|end date=2020-11-18&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Overview ==&lt;br /&gt;
This is a 3-hour course centred on how to use the systems that PDC provides. The course will focus on basic and advanced methods for using PDC's systems. It will cover some background, what clusters are available, applying for PDC resources, how to login to PDC's systems, running software on different nodes at PDC, storing data on different file systems, compiling code, and more.&lt;br /&gt;
&lt;br /&gt;
== Registration ==&lt;br /&gt;
To register for the course, visit https://www.pdc.kth.se/about/events/introduction-to-pdc-systems-course-november-2020-1.1021024.&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7783</id>
		<title>Introduction to PDC (Nov 2020)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7783"/>
		<updated>2021-04-01T09:19:43Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): &lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Stockholm&lt;br /&gt;
|start date=2020-11-18&lt;br /&gt;
|end date=2020-11-18&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Seminar Location ==&lt;br /&gt;
Online via Zoom&lt;br /&gt;
&lt;br /&gt;
== Seminar overview ==&lt;br /&gt;
This is a 3-hour course centred on how to use the systems that PDC provides. The course will focus on basic and advanced methods for using PDC's systems. It will cover some background, what clusters are available, applying for PDC resources, how to login to PDC's systems, running software on different nodes at PDC, storing data on different file systems, compiling code, and more.&lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff&lt;br /&gt;
&lt;br /&gt;
== Registration ==&lt;br /&gt;
To register for the course, visit https://www.pdc.kth.se/about/events/introduction-to-pdc-systems-course-november-2020-1.1021024.&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7782</id>
		<title>Introduction to PDC (Nov 2020)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7782"/>
		<updated>2021-04-01T09:18:33Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): &lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Stockholm&lt;br /&gt;
|start date=2020-11-18&lt;br /&gt;
|end date=2020-11-18&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Seminar Location ==&lt;br /&gt;
Zoom&lt;br /&gt;
&lt;br /&gt;
== Seminar overview ==&lt;br /&gt;
This is a morning 3-hour course taking place on Nov 18 between 9:00 and 12:00 is centered on how to use the systems that PDC provides. It is a good starting point for people that are unfamiliar with how computer clusters work.&lt;br /&gt;
&lt;br /&gt;
The course will focus on basic and advanced methods for using PDC systems. It will cover some background, what clusters are available, applying for PDC resources, how to login to PDC, acquire accounts, logging into clusters, running software on various nodes, storing data for easy access, compiling, etc... &lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff&lt;br /&gt;
&lt;br /&gt;
== Registration ==&lt;br /&gt;
To register for the course, visit https://www.pdc.kth.se/about/events/introduction-to-pdc-systems-course-november-2020-1.1021024.&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
	<entry>
		<id>https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7781</id>
		<title>Introduction to PDC (Nov 2020)</title>
		<link rel="alternate" type="text/html" href="https://snicdocs.nsc.liu.se/w/index.php?title=Introduction_to_PDC_(Nov_2020)&amp;diff=7781"/>
		<updated>2021-04-01T08:29:16Z</updated>

		<summary type="html">&lt;p&gt;Xin Li (PDC): Created page with &amp;quot;{{training event info |description=Introduction to PDC |fields=Scientific computing |event type=Course |location=Stockholm |start date=2020-11-18 |end date=2020-11-18 }}  == S...&amp;quot;&lt;/p&gt;
&lt;hr /&gt;
&lt;div&gt;{{training event info&lt;br /&gt;
|description=Introduction to PDC&lt;br /&gt;
|fields=Scientific computing&lt;br /&gt;
|event type=Course&lt;br /&gt;
|location=Stockholm&lt;br /&gt;
|start date=2020-11-18&lt;br /&gt;
|end date=2020-11-18&lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
== Seminar Location ==&lt;br /&gt;
Zoom&lt;br /&gt;
&lt;br /&gt;
== Seminar overview ==&lt;br /&gt;
This is a morning 3-hour course taking place on Nov 18 between 9:00 and 12:00 is centered on how to use the systems that PDC provides. It is a good starting point for people that are unfamiliar with how computer clusters work.&lt;br /&gt;
&lt;br /&gt;
The course will focus on basic and advanced methods for using PDC systems. It will cover some background, what clusters are available, applying for PDC resources, how to login to PDC, acquire accounts, logging into clusters, running software on various nodes, storing data for easy access, compiling, etc... &lt;br /&gt;
&lt;br /&gt;
== Trainer ==&lt;br /&gt;
The course is delivered by PDC Staff&lt;br /&gt;
&lt;br /&gt;
== Registration ==&lt;br /&gt;
To register for the course, visit https://www.pdc.kth.se/about/events/introduction-to-pdc-systems-course-november-2020-1.1021024 or send an email to support@pdc.kth.se. Please provide your name, email address and PDC username if you already have one. If you do not yet have a PDC account, please request an account at least a week before the course according to instructions at https://www.pdc.kth.se/support/documents/starting/get_account.html.&lt;/div&gt;</summary>
		<author><name>Xin Li (PDC)</name></author>
		
	</entry>
</feed>