FAQ

GridMarkets supports NAMD, GROMACS, Amber and QuantumBIO. See HERE for the version of these solutions that we support. GridMarkets supplies the software licenses needed to run your simulation at scale. No local licenses are needed for the submission process. Don't see the version that you need? Ping us at pharma@gridmarkets.com

Currently, we support the following machine config options. "Low" . . . . . . . .$USD1.0 (NVIDIA A4000+8vCPU+16Gb) "Medium" . . . $USD1.4 (NVIDIA A5000+16vCPU+32Gb) "High" . . . . . . . $USD2.3 (NVIDIA A6000+24vCPU+48Gb) If you require a different configuration, please contact us at pharma@gridmarkets.com.

By default, we supply one machine per submissions. It is, however, possible to supply multiple machines per submission. If this is of interest, contact us at pharma@gridmarkets.com.

Up to 1 Tb of storage will be allocated. We keep your data in the cluster nodes for 3 days, and in Envoy for 15 days as long as there are jobs for the project. A new submission for an existing project in Envoy will re-sync all the files from Envoy to the cluster nodes since they may reference previously submitted or generated assets/files. This can obviously take some time if there's a lot of data. So if you don't need the assets from an existing project then please submit under a new project name and only the files you upload will be synced. It's also good practice to delete any files from Envoy that are no longer needed as this will speed up the re-sync and start your job faster. See our File Retention Policy for more details.

GridMarkets credits are needed to pay for our services. When you sign up for a GridMarkets account, 5 free credits. These free credits expire +14 days from signup if unused. As your GridMarkets submission runs, your credit balance will reduce. A positive GridMarkets credit balance is needed to simulate. If your credit balance is at or goes below zero, you will be unable to make any new or resubmit any prior render or simulation submissions to GridMarkets.

GridMarkets credits may be purchased via a credit card at any time (from Envoy) and do not expire. We use Stripe to process your credit card payment. If you reside in a country which lacks Stripe support, we can also provide a bank transfer option. It is possible to buy credits and then to assign those purchased credits to another GridMarkets account. For example, if you are an computational chemist doing work for a client, it is possible for your client to buy credits and then have those credits deposited into your GridMarkets account. See HERE.

One GridMarkets credit costs $USD1.

As your credit balance approaches zero, we will forward a low credit warning email. Real-time low credit warnings are also available via WhatsApp. If your credit balance reduces to zero, any submissions running at the time will continue to run until your GridMarkets Credit Overdraft Limit is reached. This will permit your account to go negative by the amount of your pre-set Overdraft Limit. (As you use GridMarkets more, your Overdraft Limit is increased; see FAQ "What is the GridMarkets Credit Overdraft Limit?"). When the Overdraft Limit has been reached, any pending submissions will not be run and your submission will suspend. Once you have purchased credits to restore a positive credit balance, you will again be able to resume submissions and to restart any pending jobs. To add credits to your account, see "How to Purchase GridMarkets Credits?".

GridMarkets has implemented a credit overdraft mechanism that kicks in whenever your credit balance reaches zero. Once a zero credit balance is reached, the mechanism monitors the number of negative credits accumulated and then stops your running submissions once a credit overdraft limit for your GridMarkets account has been reached. For example, if your credit overdraft limit is set to 5, then any running jobs will be stopped when your credit balance reaches negative 5 credits. Stopped submissions will not be restarted and subsequent submissions will not be started until a positive credit balance is restored. Your credit overdraft limit is set by GridMarkets management. Among other factors, the limit is a function of the number and sizes of GridMarkets submissions over time. You can determine your credit overdraft limit by viewing your GridMarkets profile in Envoy. After selecting "Profile", your GridMarkets Credit Overdraft Limit will appear at the bottom of the profile page. Here is an example.

Yes! Actually, to be more precise, we charge by the machine-second. That is, there is no minimum usage charge for our pricing-by-the hour options AND our Hourly pricing is all inclusive (i.e. hourly pricing includes the cost of the machine, operating system, software licenses, data storage and egress). See HERE for the pricing of our other options (under "Hourly Pricing").

Yes! Students receive a 25% bonus (e.g. buy 4 credits and get 1 free). A valid and current academic ID with term dates is required top qualify. Please forward a copy of this to phharma@gridmarkets.com.

As every submission is unique, the computational demands of every submission are also unique. For this reason, the only practical way to estimate the cost of a submission is to run a smaller representative version of the submission and to then use the cost of the smaller submission to estimate the cost of the full submission.

Yes, we support submissions via a Command Line and via our GUI.

1) After creating a GridMarkets account, download Envoy: HERE if you are using Windows, HERE if you are using Linux, HERE if you are suing MAC OS. See HERE for a brief tutorial on Envoy. 2) Next, download our CLI: HERE if you are using MOE HERE if you are using our other non-MOE services. 3) Next install the CLI. To do so, you will need to be running Python3. We recommend installing the CLI using pip by running: python3 -m pip install --user --upgrade --force-reinstall path/to/gridmarkets_cli-py2.py3-none-any.whl Based on where the program is installed, you may need to update your PATH environment variable e.g. export PATH=$PATH:~/.local/bin HERE is a document that references the setup process.

If you have not already done so, please reference the FAQ "How do I set up for CLI submission?" To run the CLI, open up a command line window. Once open, enter a command of the form (using Amber as a submission example): gridmarkets-cli submit --project-name amber-test --job-file path/to/files-for-job/run_cmd.txt --product amber --product-version 2020--instances 1 --confirm where these are the values of the command line parameters: Gridmarkets-cli - name of program submit - only current command --project-name - name displayed in Envoy under which all files are held --job-file - absolute path to the script that runs the job and files required to run the job --product - amber, gromacs, namd or moe --product-version - e.g. 2020 for Amber 20 --submission-name - a secondary label, defaults to current date & time --machine-type - class of machine; default is per your Envoy Profile page --instances - number of machines; default is per your Envoy Profile page --confirm - confirmation of the submission HERE is a document that references the setup process.

Contact us by email at pharma@GridMarkets.com. Or, if you wish to arrange a virtual meeting, use THIS link.

Amber, NAMD, and GROMACS can all perform free energy perturbation (FEP) calculations. If you can build the deck for any of these Molecular Dynamic packages, then you can run it on GridMarkets.

When you run out of credits, your jobs will either be stopped or suspended if they are parallel jobs (i.e. parts that are running will be allowed to complete, but non-started ones will not run), but your files will remain. You can top up your credits and restart the job, but of course it will depend on your job if it will need to be run from the beginning. We will inform you via email when your credits are low, and you can also be alerted in real-time via WhatsApp by signing up at https://www.gridmarkets.com/low-credit-alerts, but recommend that you keep your credits topped up to ensure your jobs don’t get stopped. You can purchase them via Envoy where you can also see your purchase history.

If you require multiple GridMarkets user accounts for your organization, then contact us to set up an administrator account to: Add, modify & disable individual accounts; Purchase credits for the organization to distribute amongst users (though they can also purchase their own); Optionally monitor user jobs, their costs, etc. Please contact pharma@GridMarkets.com for more information.

You can run any number of jobs on any number of machines simultaneously up to the number of machines available for your Service Level. GridMarkets dynamically scales to increase the overall number of machines available if you change your service level, but please note that reducing your Service Level will not affect currently running jobs.

The will be - soon. GridMarkets is working to augment our service so as to permit molecular screening against a prepared database of compounds. Please contact us at pharma@GridMarkets.com for more information.