TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization
of electronic structure arise
naturally as interoperability, and the use of nontraditional compute
resources (e.g., new hardware accelerators, cloud computing) remains
important for the computational chemistry community. We present TeraChem Cloud, a high-performance computing
service (HPCS) that offers on-demand electronic structure calculations
on both traditional HPC clusters and cloud-based hardware. The framework
is designed using off-the-shelf web technologies and containerization
to be extremely scalable and portable. Within the HPCS model, users
can quickly develop new methods and algorithms in an interactive environment
on their laptop while allowing TeraChem Cloud to distribute ab initio calculations across all
available resources. This approach greatly increases the accessibility
of hardware accelerators such as graphics processing units (GPUs)
and flexibility for the development of new methods as additional electronic
structure packages are integrated into the framework as alternative
backends. Cost-performance analysis indicates that traditional nodes
are the most cost-effective long-term solution, but commercial cloud
providers offer cutting-edge hardware with competitive rates for short-term
large-scale calculations. We demonstrate the power of the TeraChem Cloud framework by carrying out several showcase
calculations, including the generation of 300,000 density functional
theory energy and gradient evaluations on medium-sized organic molecules
and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna
complex in LH2, with the latter demonstration using over 50 Tesla
V100 GPUs in a commercial cloud environment in 8 h for approximately
$1250.