Overview
Quantum chemistry software PSI4 accelerated by QC3 GPU support This container is meant for expert PSI4 users. Two-electron integrals (and first derivatives) in HF and DFT are GPU accelerated, but using the GPU only makes sense for bigger molecules above Nbasis = 1000
Highlights
- GPU accelerated quantum chemistry
Details
Typical total price
$3.624/hour
Features and programs
Financing for AWS Marketplace purchases
Pricing
Instance type | Product cost/hour | EC2 cost/hour | Total/hour |
|---|---|---|---|
p3.2xlarge | $2.00 | $3.06 | $5.06 |
p3.8xlarge | $2.00 | $12.24 | $14.24 |
p3.16xlarge | $3.00 | $24.48 | $27.48 |
p3dn.24xlarge | $6.00 | $31.212 | $37.212 |
p4d.24xlarge | $6.00 | $32.773 | $38.773 |
g4dn.xlarge | $2.00 | $0.526 | $2.526 |
g4dn.2xlarge | $2.00 | $0.752 | $2.752 |
g4dn.4xlarge | $2.00 | $1.204 | $3.204 |
g4dn.8xlarge | $2.00 | $2.176 | $4.176 |
g4dn.12xlarge | $3.00 | $3.912 | $6.912 |
Additional AWS infrastructure costs
Type | Cost |
|---|---|
EBS General Purpose SSD (gp2) volumes | $0.10/per GB/month of provisioned storage |
Vendor refund policy
no refunds, but we may run the failed computation for free depending on the circumstances
Legal
Vendor terms and conditions
Content disclaimer
Delivery details
64-bit (x86) Amazon Machine Image (AMI)
Amazon Machine Image (AMI)
An AMI is a virtual image that provides the information required to launch an instance. Amazon EC2 (Elastic Compute Cloud) instances are virtual servers on which you can run your applications and workloads, offering varying combinations of CPU, memory, storage, and networking resources. You can launch as many instances from as many different AMIs as you need.
Version release notes
QC3 BrianQC release 1.3.0
Additional details
Usage instructions
You can connect through SSH or VNC to the instance. SSH access (only with key): ssh -i your-private-key-file.pem ec2-user@your-instance-ip-address
VNC access: ec2-user@your-instance-ip-address:5901 The password is your instance ID (for example: i-0c79ea1c788eda73c)
Inside the container the "psi4" command runs the PSI4 program with QC3 acceleration automatically enabled. PSI4 manual: http://www.psicode.org/psi4manual/1.3.2/index.html QC3 acceleration works with only DFT and HF, and molecules with more than Nbasis : 1000
The PSI4 source can be found at the /opt directory and input file samples, which must be copied to /home/ec2-user to work, are in /opt/psi4/samples/brianqc
Resources
Vendor resources
Support
Vendor support
AWS infrastructure support
AWS Support is a one-on-one, fast-response support channel that is staffed 24x7x365 with experienced and technical support engineers. The service helps customers of all sizes and technical abilities to successfully utilize the products and features provided by Amazon Web Services.