A1. Precompiled binaries that run on different operating systems: Windows, Linux, and Mac OS X are provided as compressed ZIP files. Furthermore, different executables for different parallel environments are provided. Download one binary archive that best maches your system.
A2. Firefly runs natively under Linux. See the discussionon how to install and to use the Firefly under Linux.
A3.Two changes that are required to get Firefly for Windows to run SMP parallel jobs on a single machine type setup:
A4. Firefly requires at least Pentium 4 (or compatible) class CPU. On the other hand, the quantum chemical calculations are very floating-point (FP) intensive, so you probably should use a faster processor. Current versions of Firefly are optimized for different modern processors.
A5. Yes. Both SMP and clusters of computers are supported. The benefit of SMP is especially substantial for large MP3/MP4/MCQDPT2 calculations. Please read the documentation on how to execule Firefly in parallel
A6. Do as follows:
First, check your input. If the problem disappears, that's fine.
Second, check the documentation; then input once more!
Third, you are encouraged to send us e-mail describing both your
problem and the configuration of your computer and containing the sample input file.
A7. Integral packing is the Firefly specific option that noticeably reduces the size of integral files. This option is turned on by default, and its using may lead to the results, which differ from the "exact" ones in the last digit(s). See the packing documentation for more details.
A8. It depends on your operating system and the file system.
On Windows XP and Windows 2000 using the NTFS file system,
Firefly can handle large files, although with
minor limitations.
Under Win95/98, the file size limit is 4 GByte
if FAT32 volume is used as scratch storage,
and 2 GByte otherwise. Maximum file size is 2 GByte for DOS,
A9. This is currently supported only for input, punch, and ircdata files.
A10. Firefly sources are available under the terms of NDA with some additional limitations. For more information, contact Dr. Alex A. Granovsky.
A11. The most common origin of this problem is as follows. In the Firefly's input, the first symbol of each line is treated in a special manner. If it contains any non-blank character, the rest of the current line is simply ignored (this looks like a Fortran-style comments). If the first symbol in the line is blank (space), then all other symbols of this line are read in and processed.
A12. Do you run Firefly from the
A13. These error messages are specific of the Firefly only. FSF
is an abbreviation of the Fast System Files - a powerful set of fast non-Fortran file
You can disable FSF support by setting the FASTF option to .False. in the $SYSTEM group. In this case, Firefly will use standard Fortran
A14. Check the virtual memory settings of your system. Try to increase the size of the paging file(s) or partitions. Do you have the requested amount of physical RAM installed? Other memory-related hints can also be helpful to you.
A15. The details of
Press X to terminate Firefly,
T to set the new value of TIMLIM,
or any other key to continue...
Note that:
A16. Yes, it is possible. The simplest way to do this is to use at command to start Firefly job.
To use at command, you should have installed and running the Schedule system service, and have the corresponding rights to access it.
net start Scheduleat the NT command prompt.
E: cd E:\work copy mytask.inp input c:\firefly\firefly.exe >mytask.out 2>&1 ren punch mytask.pnc del aoints moints dictnryIn this sample, the first two lines are absolutely necessary (certainly, with the appropriate modifications), because the process (in this case, it's the command interpreter) started via the at command does not know anything about your current drive and working directory.
at 11:00 cmd /c D:\test\task.cmd
That's all - your Firefly job is now in the Schedule queue and will be started at 11:00.
(See hints page for the information on how to organize your own job queue
by using on-the-fly editing of batch and cmd files.)
If the Windows NT Resource Kit is installed on your system, there is also a couple of utilities that make things easier, namely winat and soon. While winat makes it easier to manage the scheduler queue, the very useful soon command allows one to schedule jobs in the near future. For example, the command
soon cmd /c D:\test\task.cmd
will start your Firefly job after 5 seconds from now.
Certainly, it is still possible to manually terminate Firefly job started via at command. To do this, you can use pstat, (pmon, tlist, etc...) utility to get the PID of the process of interest, and then kill command to terminate it. Or, you can terminate process by its name (i.e., kill firefly).
Alternatively, you can use the NT 4.0 task manager for this purpose.
A17. As to OS/2, the telnet daemon can be installed as a part of the IBM TCP/IP package.
Use OS/2 detach command to start the desired job from inside your telnet session.
As to NT, there is a lot of freeware, shareware, and commercial
telnet daemons available in the market (we prefer the Telnet Server for Windows NT by
Pragma Systems, Inc.). To start job from inside your remote session,
simply follow the instructions in Q23.
A18. Yes. It is done with the RUNTYP=rsurface directive. See the example and the corresponding part of the documentation for more details.