i-PI is based on a clear-cut separation between the evolution of the nuclear coordinates and the evaluation of energy and forces, which is delegated to an external program. The two parts are kept as independent as possible, to minimize the client-side implementation burden, and to make sure that the server will be compatible with any empirical or ab initio code that can compute inter-atomic forces for a given configuration.
Once a communication channel has been established between the client and the server, the two parties exchange minimal information: i-PI sends the atomic positions and the cell parameters to the client, which computes energy, forces and virial and returns them to the server.
The exchange of information is regulated by a simple communication protocol. The server polls the status of the client, and when the client signals that is ready to compute forces i-PI sends the atomic positions to it. When the client responds to the status query by signalling that the force evaluation is finished, i-PI will prepare to receive the results of the calculation. If at any stage the client does not respond to a query, the server will wait and try again until a prescribed timeout period has elapsed, then consider the client to be stuck, disconnect from it and reassign its force evaluation task to another active instance. The server assumes that 4-byte integers, 8-byte floats and 1-byte characters are used. The typical communication flow is as follows:
a header string “STATUS” is sent by the server to the client that has connected to it;
a header string is then returned, giving the status of the client code. Recognized messages are:
if the client code needs any initialising data, it can be sent here. The server code will then send a header string “INIT”, followed by an integer corresponding to the bead index, another integer giving the number of bits in the initialization string, and finally the initialization string itself.
sent if the client code is ready to calculate the forces. The server socket will then send a string “POSDATA”, then nine floats for the cell vector matrix, then another nine floats for the inverse matrix. The server socket will then send one integer giving the number of atoms, then the position data as 3 floats for each atom giving the 3 cartesian components of its position.
is sent if the client has finished computing the potential and forces. The server socket then sends a string “GETFORCE”, and the client socket returns “FORCEREADY”. The potential is then returned as a float, the number of atoms as an integer, then the force data as 3 floats per atom in the same way as the positions, and the virial as 9 floats in the same way as the cell vector matrix. Finally, the client may return an arbitrary string containing additional data that have been obtained by the electronic structure calculation (atomic charges, dipole moment, …). The client first returns an integer specifying the number of characters, and then the string, which will be output verbatim if this “extra” information is requested in the output section (see Trajectory files). The string can be formatted in the JSON format, in which case i-PI can extract and process individual fields, that can be printed separately to different files.
The server socket waits until the force data for each replica of the system has been calculated and returned, then the MD can be propagated for one more time step, and new force requests will be dispatched.
As mentioned before, one of the primary advantages of using this type of data transfer is that it allows multiple clients to connect to an i-PI server, so that different replicas of the system can be assigned to different client codes and their forces computed in parallel. In the case of ab initio force evaluation, this is a trivial level of parallelism, since the cost of the force calculation is overwhelming relative to the overhead involved in exchanging coordinates and forces. Note that even if the parallelization over the replicas is trivial, often one does not obtain perfect scaling, due to the fact that some of the atomic configurations might require more steps to reach self-consistency, and the wall-clock time per step is determined by the slowest replica.
i-PI maintains a list of active clients, and distributes the forces evaluations among those available. This means that, if desired, one can run an \(n\)-bead calculation using only \(m<n\) clients, as the server takes care of sending multiple replicas to each client per MD step. To avoid having clients idling for a substantial amount of time, \(m\) should be a divisor of \(n\). The main advantage of this approach, compared to one that rigidly assigns one instance of the client to each bead, is that if each client is run as an independent job in a queue (see Running on a HPC system), i-PI can start performing PIMD as soon as a single job has started, and can carry on advancing the simulation even if one of the clients becomes unresponsive.
Especially for ab initio calculations, there is an advantage in running with \(m=n\). i-PI will always try to send the coordinates for one path integral replica to the client that computed it at the previous step: this reduces the change in the particle positions between force evaluations, so that the charge density/wavefunction from the previous step is a better starting guess and self-consistency can be achieved faster. Also, receiving coordinates that represent a continuous trajectory makes it possible to use extrapolation strategies that might be available in the client code.
Obviously, most electronic-structure client codes provide a further level of parallelisation, based on OpenMP and/or MPI. This is fully compatible with i-PI, as it does not matter how the client does the calculation since only the forces, potential and virial are sent to the server, and the communication is typically performed by the master process of the client.
The communication between the i-PI server and the client code that evaluates forces is implemented through sockets. A socket is a data transfer device that is designed for internet communication, so it supports both multiple client connections to the same server and two-way communication. This makes sockets ideal for use in i-PI, where each calculation may require multiple instances of the client code. A socket interface can actually function in two different modes.
UNIX-domain sockets are a mechanism for local, inter-process communication. They are fast, and best suited when one wants to run i-PI with empirical potentials, and the latency of the communication with the client becomes a significant overhead for the calculation. UNIX-domain sockets create a special file in the local file system, that serves as a rendezvous point between server and clients, and are uniquely identified by the name of the file itself, that can be specified in the “address” tag of in the xml input file and in the input of the client.
Unfortunately, UNIX sockets do not allow one to run i-PI and the clients on different computers, which limits greatly their utility when one needs to run massively parallel calculations. In these cases – typically when performing ab initio simulations – the force calculation becomes the bottleneck, so there is no need for fast communication with the server, and one can use internet sockets, that instead are specifically designed for communication over a network.
Internet sockets are described by an address and a port number. The address of the host is given as the IP address, or as a hostname that is resolved to an IP address by a domain name server, and is specified by the “address” variable of a object. The port number is an integer between 1 and 65535 used to distinguish between all the different sockets open on a particular host. As many of the lower numbers are protected for use in important system processes or internet communication, it is generally advisable to only use numbers in the range 1025-65535 for simulations.
The object has two more parameters. The option “latency” specifies how often i-PI polls the list of active clients to dispatch positions and collect results: setting it to a small value makes the program more responsive, which is appropriate when the evaluation of the forces is very fast. In ab initio simulations, it is best to set it to a larger value (of the order of 0.01 seconds), as higher latency will have no noticeable impact on performance, but will reduce the cost of having i-PI run in the background to basically zero.
Normally, i-PI can detect when one of the clients dies or disconnects, and can remove it from the active list and dispatch its force calculation to another instance. If however one of the client hangs without closing the communication channel, i-PI has no way of determining that something is going wrong, and will just wait forever. One can specify a parameter “timeout”, that corresponds to the maximum time – in seconds – that i-PI should wait before deciding that one of the clients has become unresponsive and should be discarded.
Running i-PI over the network¶
Understanding the network layout¶
Running i-PI in any non-local configuration requires a basic understanding of the layout of the network one is dealing with. Each workstation, or node of a HPC system, may expose more than one network interface, some of which can be connected to the outside internet, and some of which may be only part of a local network. A list of the network interfaces available on a given host can be obtained for instance with the command
> /sbin/ip addr
which will return a list of interfaces of the form
Each item corresponds to a network interface, identified by a number and a name (lo, eth0, eth1, …). Most of the interfaces will have an associated IP address – the four numbers separated by dots that are listed after “inet”, e.g. 192.168.1.254 for the eth0 interface in the example above.
The figure represents schematically a typical network layout for a HPC system and a local workstation. When running i-PI locally on a workstation, one can use the loopback interface (that can be referred to as “localhost” in the “address” field of both i-PI and the client) for communication. When running both i-PI and the clients on a HPC cluster, one should work out which of the the interfaces that are available on the node where the i-PI server runs are accessible from the compute nodes. This requires some trial and error, and possibly setting the “address” field dynamically from the job that launches i-PI. For instance, if one was running i-PI on the login node, and the clients on different compute nodes, as in panel b of the i-PI running figure, then on the HPC system described in this scheme one should set the address to that of the ib1 interface – \(220.127.116.11\) in the example above. If instead i-PI was launched in a job script, then the submission script would have to check for the IP address associated with the ib0 interface on the node the job has been dispatched to, and set that address (e.g. \(18.104.22.168\)) in the inputs of both i-PI and the clients that will be launched in the same (or separate) jobs.
Running i-PI on a separate workstation (panel c of this figure) gives maximum flexibility, but is also trickier as one has to reach the internet from the compute nodes, that are typically not directly connected to it. We discuss this more advanced setup in the next paragraph.
If i-PI is to be run in a distributed computing mode, then one should make sure that the workstation on which the server will run is accessible from the outside internet on the range of ports that one wants to use for i-PI. There are ways to circumvent a firewall, but we will not discuss them here, as the whole point of i-PI is that it can be run on a low-profile PC whose security does not need to be critical. Typically arrangements can be made to open up a range of ports for incoming connections.
A more substantial problem – as it depends on the physical layout of the network rather than on software settings of the firewall – is how to access the workstation from the compute nodes, which in most cases do not have a network interface directly connected to the outside internet.
The problem can be solved by creating a ssh tunnel, i.e. an instance of the ssh secure shell that will connect the compute node to the login node, and then forward all traffic that is directed to a designated port on the compute node to the remote location that is running i-PI, passing through the outbound network interface of the login node.
In the example above, if i-PI is running on a local workstation, one should run:
from the job script that launches the client. For instance, with the network layout of this figure, and if the i-PI server is listening on port 12345 of the eth0 interface, the tunnel should be created as:
> ssh -f -N -L 54321:22.214.171.124:12345 -2 126.96.36.199
The client should then be configured to connect to localhost on port 54321. The connection with i-PI will be established through the tunnel, and the data exchange can begin.
Note that, in order to be able to include the above commands in a script, the login node and the compute nodes should be configured to allow password-less login within the HPC system. This can be achieved easily, and does not entail significant security risks, since it only allows one to connect from one node to another within the local network. To do so, you should log onto the HPC system, and create a pair of ssh keys (if this has not been done already, in which case an id_rsa.pub file should be present in the user’s ~/.ssh/ directory) by issuing the command
> ssh-keygen -t rsa
The program will then prompt for a passphrase twice. Since we wish to have use this in a job script where we will not be able to enter a password, just hit enter twice.
This should now have created two files in the directory ~/.ssh, id_rsa and id_rsa.pub. These should be readable only by you, so use the following code to set up the correct file permissions:
Finally, copy the contents of the file id_rsa.pub and append them to the file authorized_keys in the directory ~/.ssh of the user on the login node, which is typically shared among all the nodes of a cluster and therefore allows password-less login from all of the compute nodes.