Changes between Initial Version and Version 1 of LammpsRemote

Timestamp:

Feb 27, 2012, 12:14:15 PM (13 years ago)

Author:

davea

Comment:

--

LammpsRemote

@@ +1 @@
+[[PageOutline]]
+= A web-based system for LAMMPS jobs =
+
+This document describes a system that allows scientists
+to submit and monitor groups of LAMMPS jobs using BOINC.
+The system has the following properties:
+
+ * Users (i.e. scientists) interact entirely through a web-based interface.
+   They don't need to log into the project server,
+   and they don't need to know anything about BOINC.
+ * Users are authenticated by BOINC project accounts.
+   They do not need login accounts on the project server.
+ * Users can submit parameter sweeps consisting of thousands of jobs
+   as easily as submitting a single job.
+ * Users can get an estimate for the completion of a group of jobs
+   priori to submitting it,
+   and can get updated completion estimates as the batch is processed.
+
+This system was developed for researchers at Tsinghua University.
+It can be modified to meet the needs of other projects using LAMMPS,
+and many parts of it can be used to build similar systems
+for other applications.
+
+== Authentication, access control, and quotas ==
+
+Users (that is, job submitters) must create an account on the BOINC project;
+this is done using a form on the project web site.
+A project administrator
+must then grant the user the right to submit jobs for LAMMPS
+(and potentially for other applications).
+Optionally, a designated user may be given the ability to
+grant access rights to other users.
+Each user has an associated "quota" that determines their
+share of processing power.
+
+== Per-user file sandbox ==
+
+LAMMPS input files can be large,
+and it would be inconvenient to upload these files each time jobs are submitted.
+Instead, we allow users to maintain a set of files on the project server;
+this is called the user's "file sandbox".
+
+Using a web interface, users can
+
+ * upload files from PC to sandbox
+ * view the files in their sandbox, including size and MD5.
+ * download files from sandbox to PC
+ * delete files from the sandbox
+
+Files in the sandbox can be modified,
+and all old versions are retained on the server.
+When a batch of jobs is submitted,
+it uses the input file versions at the moment of submission,
+even if the files are then modified while the batch is in progress.
+
+== LAMMPS job submission ==
+
+Batches of LAMMPS jobs can be submitted using a web interface.
+This process has two steps.
+First, the user fills out a form specifying the following files,
+which must be in the sandbox:
+
+ * The atomic structure file
+ * The LAMMPS command script
+ * A zipped file containing the potential files needed for the simulation
+ * A file containing command lines to be passed to LAMMPS.
+  One job will be created for each line of this file.
+
+The user clicks the "Prepare" button on this form.
+This validates the input files and estimates the resource requirements of the batch.
+If there is an error in the input files,
+the user sees the corresponding LAMMPS error messages.
+Otherwise, they are shown an estimated completion time for the batch,
+and an estimate of its disk usage both on the server and on volunteer computers.
+If either of these is excessive, the user may opt to not submit the batch.
+Otherwise, they submit the batch by clicking the "Submit" button.
+
+The input validation and runtime estimation is done by running
+LAMMPS on the project server,
+checking the output for error messages,
+aborting it after a few time steps,
+and measuring the average CPU time per time step.
+From this, the FLOPS requirements of each job is estimated,
+and (based on the performance statistics of the volunteer host population)
+the completion time of the batch is estimated.
+
+== Batch monitoring, control, and output retrieval ==
+
+Users can monitor and control batches through a web interface.
+While a batch is in progress, the user can see its fraction done
+and an updated estimate of its completion time.
+In addition, the user can see the status of each of its component jobs:
+unsent, in progress, failed, or completed.
+When a job is completed the user can download its output files.
+
+A batch can be aborted at any time
+(for example, because outputs of completed jobs are seen to be erroneous,
+or because many jobs are failing).
+If this is done, no further jobs from that batch will be issued.
+
+The user can, at any time, download a zipped file of all the output files
+of all completed jobs in the batch.
+
+After a batch is completed or aborted, and all desired output files
+have been downloaded, the user can "retire" the batch.
+This causes its output files and database records to be deleted from the server.