ADF is our powerful molecular DFT code, BAND is our AO-based periodic DFT code.
The DFTB & MOPAC module includes both fast methods: density-functional based tight-binding and semi-empirical, for molecules and periodic structures alike.
ReaxFF is our reactive MD module.
The COSMO-RS module includes instantaneous predictions with COSMO-RS, COSMO-SAC, UNIFAC, and QSPR for fluid thermodynamics properties. It also includes quick sigma profiles from SMILES and a database of compounds for solvents, polymers, and ionic liquids. It does not include (ADF) functionality for generating new sigma profiles with DFT.
Any license containing one of SCM’s own modules above will automatically include the Amsterdam Modeling Suite Core: the graphical user interface, the PLAMS python scripting environment, and the central AMS driver for complex tasks on the Potential Energy Surface. It also includes some basic force fields, builder, and analysis tools.
|Module||Core||Advanced Workflows||ML Potential & Force Field|
|Basic MD analysis||V|
|GUIs (including QE, VASP, Zacros support)||V|
|UFF, UFF4MOF, Sybyl, AMBER95||V|
|Hybrid: QM/MM + other multi-layer||V|
|Autografs MOF builder||V|
|Interface to Zacros||V|
|OLED tools: deposition, HDF5, database||V|
|MLPotentials: ANI-2x, ANI-1ccx||V|
|ML backends: PiNN, SchNetPack, sGDML, TorchANI||V|
|APPLE&P (without parameters)||V|
Additional functionality is licensed by third parties: NBO, Zacros, Apple&P parameters. Contact us for a quote (email@example.com).
Contact us if you can not continue your research with the new ReaxFF-only license. If you have a yearly subscription, we may activate the new module for you during your current license to continue your reactivity studies.
Contact us if you can not continue your research with the new ReaxFF-only license. If you have a yearly subscription, we may activate the new module for you to continue your ReaxFF parametrization.
You can use the command line on Windows:
Help → Command–line, type
bash and hit Enter
See our installation manual on details on how to fetch the autolicense.
We will need to prepare a temporary license for your cluster.
Download the applicable Linux binary, unpack it, and source amsbashrc.sh e.g.
tar -xf ams2020.101.pc64_linux.intelmpi.bin.tgz
On the head node and the compute nodes (make sure you have sourced the amsbashrc.sh first when running on the compute nodes).
Send the output for all machines as plain text text to firstname.lastname@example.org so we can generate a demo license for your cluster.
For each machine the info should look something like
SCM User ID:
:CPU Model AMD EPYC 7402 24-Core Processor:
:DMY 29- 9-2020:
LICENSE FILE NOT FOUND
If the environment is not set automatically by sourcing the amsbashrc.sh, you may need to edit it. See also the installation guide. Contact email@example.com with any problems, being specific about what you tried and where you run into problems.
You may also want to consider setting up remote jobs to use the GUI locally and submit to the queue on your cluster.
This can be for various reasons.
Most commonly it’s because your firewall does not allow automatic download of the license (Problem contacting the SCM license server). Please send us the license error you get as plain text to firstname.lastname@example.org so we can manually generate a license.
Other common reasons are: you exceeded the maximum number of machines for your trial (contact email@example.com to enable more), your license period expired, or the machine is active in an other account.
List of most occurring messages and actions to be taken.
In all cases, when in doubt, send an email to firstname.lastname@example.org with your userid and the exact error output as plain text. Also let us know in case where we should get back in a few days, but we didn’t.
- Automatic download of your license is not allowed in your account => The SCM team will check if it should be allowed
- License request submitted => The SCM team will check
- Your AMS license has expired => consider license options
- Your license period has expired => consider license options
- Automatic download of your license has been refused (….). Your credentials for this license are disabled. => contact us if you believe this is in error
- Your license request has been refused, because the number of allowed licensed machines has reached the maximum. => contact us to discuss to increase the number of allowed machines
- We will check your license request => SCM will check
- We will process your license request manually => SCM will check
- Your request is submitted to SCM and will be processed within a few working days => SCM will check
- Your account does not allow automatic download of your license => SCM will check
Please send an email to email@example.com with your userid and a the full error output as plain text.
Floating licenses can be used on Linux clusters. With a floating license, only a certain amount of cores can be used at the same time for a certain module in the Amsterdam Modeling Suite. For the license fees, floating cores are counted double with respect to host-locked cores.
To set up a floating license, you need a centrally accessible directory in which all AMS users have write permissions. The installation manual explains how to do that and generate the necessary information.
By default the standard and trial licenses do not enable you to run in the cloud. Please contact firstname.lastname@example.org to discuss licensing options.
On a virtual cluster, every job will get a new set of nodes, which means the usual host-locked license file won’t work. For situations like this, we have a cloud license available.
When the cloud license is activated, you can set up AWS via AMSJobs in the GUI.
An important part of the cloud license is the SCM_CLOUD_CREDS=username:secret environment variable that needs to be set for every job in the “Prolog” field of the corresponding AMSjobs queue, for example as:
Here, username and secret are the username and password you used to download AMS. Your cloud jobs will start working as soon as the cloud license is set up on our side.
Another important point is that the rank 0 process must be able to contact our license servers: license.scm.com, license1.scm.com, and license2.scm.com on port 443 any time during the job’s lifetime.
Cloud jobs usually make a contact with the license server at the start and the end of the job and once an hour in between.
The information transferred to the license server includes: the username and the secret specified in SCM_CLOUD_CREDS, the master node’s MAC address as the machine ID, the local Unix timestamp at the start of the job, license target (ADF, BAND, DFTB, or REAXFF), and the number of processor cores the job is running on (which is typically equal to the number of MPI processes). The communication goes via the HTTPS protocol.
To run in parallel using AWS ParallelCluster or via other cloud hosts, see the cloud computing documentation.
If you have a valid username and password (your evaluation period is still active or you are a current AMS licensee), you should be able to download AMS with the provided password and username.
The browser could have cached the wrong password from a previous attempt. Try again with a private session. Make sure you don’t include any spaces, the username is usually 6 characters and the automatically generated password is exactly 8 characters. If you still have problems, contact us at email@example.com with the username and password and the download link for the binary you tried to download.
Download the correct binary, usually the standard Linux binary will do. Follow the quickstart guide and let us know at firstname.lastname@example.org if you run into any problems.
You should be able to automatically download a demo license. If your machine does not have an internet connection, run
which should give you a LICENSE INVALID message and your machine info. Please send this as plain text text to email@example.com to request a demo license for your machine.
The AMS installer sets the necessary environment variables in the Windows registry and notifies Explorer, but sometimes the latter does not work. In that case if you try to pick up your automatic demo license, you get the error message about the SCMLICENSE not being set.
If you reboot your system, the SCMLICENSE variable should be properly set and with your credentials you can then automatically download your demo license.
No. Starting with AMS2018, all licensed machines include the GUI and the AMS driver.
Not for a host-locked license. In such a case one should use a 16-core license, or select an 8-core machine to install AMS on.
You can start immediately. After we have received your informal purchase order confirmation, your signed license agreement, and your machine information, you will receive a temporary license until the invoice is paid.
In case of any type of license upgrade, we will only charge price differences and only for the remaining time period of the contract, thus making it easy and attractive to upgrade.
For multi-year licenses we can change the machine info once a year when we send a new license file for the next year. Certain exceptions are possible at SCM’s discretion.
You can of course always upgrade your license to include more CPU cores.
open the file explorer (Windows key + E), click on the address bar, and type: %USERPROFILE%, press enter. Open the .scm_gui folder and remove the file called “scmcreds”.
Open a terminal, and type: