As of PC GAMESS version 6.0 (May 2000), we offer a set of native Linux ELF-format PC GAMESS binaries.
First, unpack the inner rar archive using installation password, and then allow execution of the Firefly binaries:
You should have a file named "input" in the current directory containing the input information for the Firefly.
By default, Firefly will write the output to the stdout device, hence you should use an
All the temporary files will be created in the current directory, so if you want to run several Firefly jobs simultaneously, you should run them in different directories. Insofar as the PUNCH file is always created with the 'NEW' status, there should not be any previous PUNCH file in the Firefly working directory. In general, it is recommended to delete all the other temporary Firefly files (such as DICTNRY, etc...), before starting next Firefly job, unless you want to use some restart options.
Probably, you will write some script to delete these files, create input, and run Firefly with
Please consult as well with the list of the available Firefly command line options.
If you need to use MPICH linked binaries over ssh, set the following environment variable:
Note that statically linked Linux Firefly binaries are fully statically linked (including nss libraries, etc...) to avoid various compatibility problems (mainly with Fedora Core Linux distributions), as well as to increase to some extent the amount of memory available to the program. However, in some cases this causes problems on misconfigured standalone systems and on NIS-based clusters.
In particular, if you are getting the following error message (e.g., on some SuSE-based clusters):
p4_error: create_procgroup: getpwuid failed: 0
the solution is to write simple script and to "mpirun" it but not the Firefly binaries themselves. The script is as follows (edit it to fit your paths):
#! /bin/bash ssh -t -t $HOSTNAME /home/gran/firefly "$@"
To use this workaround, you need to be able to login locally on computing nodes via ssh using passwordless authentication. If this does not solve your problem, or you are running Firefly on NIS-based cluster, try to use dynamically linked binaries. For customized binaries, please contact with Dr. Alex A. Granovsky