Avant-garde Materials Simulation

High Performance Computing and Cloud Specialist


Avant-garde Materials Simulation is the world-leading provider of software for organic Crystal Structure Prediction (CSP). We have successfully competed in the last three CSP blind tests and intend to pioneer other areas of predictive materials modelling. We rapidly deploy new technology to some of the leading pharmaceutical companies. We put the principles of sustainable development into practice and offer an industrial working environment with an academic touch. We are a multi-cultural team that develops software for a global market.

Our offices are located in Freiburg, Germany, on the border of the Black Forest. The city has a rich student life with a variety of places to chill-out and to have a good time. The residential areas offer green, calm neighbourhoods that are ideal for families with children and healthy lifestyles. Close to France and Switzerland, the Black Forest is one of Germany´s most touristic regions known for the beauty of its lakes and landscapes. In winter the region offers good opportunities for alpine and cross-country skiing.


You will be responsible for deploying our GRACE software on various HPC LINUX clusters and on the cloud and for achieving optimal computational performance.

The position is permanent. You will report to Dr. Marcus Neumann, the founder and director of Avant-garde Materials Simulation. As part of your mission, you will:
• Profile and accelerate GRACE and important third-party components such as VASP or FHIaims
• Fine-tune GRACE and important third-party components for various hardware environments
• Develop and maintain an automated installation procedure
• Remotely install GRACE at user sites
• Introduce and maintain a license server
• Customize GRACE for use on the cloud
• Collaborate with our system administrator to identify and buy the most cost-effective hardware
• Train AMS‘ scientific software developers to write speed-optimized code for mission critical bottlenecks

Hard Skills

• You have good C++ and FORTRAN programming skills
• You have experience with BASH scripting
• You are familiar with writing parallel high-performance MPI code
• You are familiar with installing and compiling software on HPC clusters
• You are familiar with the INTEL profiling and performance-tuning tools
• You are familiar with using and configuring resource management systems such as SGE or SLURM
• You are familiar with running CPU-time intensive calculations on the cloud
• You are fluent in written and spoken English

Soft Skills

• You are committed to reduce the carbon footprint at work
• You can execute complex projects independently
• You are a team-player
• Can-do attitude
• You readily accept guidance by senior colleagues
• Intercultural awareness: our customers and teams come from all over the world. Thus it
is important to be able to adapt to different mentalities and cultural contexts.
• You are rigorous, precise and solution-oriented

What we offer:
a work place where you are given the opportunity to shape your future

We are a small family business with short communication paths. The impact of your work is immediately visible and directly supports other team members. We aim to provide a professional environment in which people from all over the world at different stages of their lives can find the work-life balance that suits them. Because we care about our employees, our customers´needs, scientific progress and the planet, working at AMS does have a meaning.
• Flexible work time management around core hours
• Part-time work for some of the positions
• Training for job specific topics as well as to grow your own potential
• yearly: 25 days paid leave + about 10 days public holidays
• Equal opportunity policy
• Help with settling in

Recruitment process

AMS is an equal opportunities recruiter and we welcome applications from all suitably skilled applicants, regardless of their race, sex, disabilities, religion/beliefs, sexual orientation or age.
• What matters most to us, beyond your skills and experience, is your mindset. Tell us more about your soft skills in your cover letter!
• Please fill in our Application Form, we take security very seriously and never open attachments from unknown sources. Let us know which position you are applying for: first copy and paste the job title into the field Letter of motivation, and then write the cover letter addressed to our HR and Communication Manager. Please indicate your earliest availability.
• We will first collect applications until the end of November, and then start to give you feedback via Email.
• Upon successful completion of a Skype interview, you will be invited to Freiburg for a series of interviews and tests with AMS staff.

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