Scigress Explorer 7.6
New in the release:
Fujitsu introduces support for Linux server platforms in Scigress Explorer 7.6. Now from a Windows platform with Scigress 7.6 installed, you can submit calculations to a centrally located Linux server. Scigress Explorer GroupServer running on either Red Hat Enterprise version 4 or SuSE version 9 is both fully tested and supported.
Communication between the Scigress Explorer client and the server platform is carried out using the secure shell (ssh) protocol which employs encryption of the user's password to provide enhanced network security.
Parallel execution of the semi-empirical molecular orbital program, MOPAC, is available for multi-processor Linux servers running OpenMP.
MOS-F, the new semi-empirical molecular orbital program with enhanced features for UV spectroscopic analysis, introduced in release 7.5, is now a standard component for all version of Scigress Explorer (Standard, Professional and Ultra). MOS-F, however, is the only component not currently supported with the new Linux port.
Fixed in the release:
Submitting a high volume of jobs (100 or more) to the GroupServer is no longer a problem. Previously, the communications between client and server could “lock up” and cease to return output when very high throughput was required. Current client/server tests of the GroupServer have shown that hundreds of jobs can be submitted to a Linux server without any reported problems.
Parameters for PM5 GroupServer calculations involving Cs and Ba are now available. Previously, GroupServer calculations involving these elements were supported only through the implementation of sparkles.
Intrinsic Reaction Coordinate calculations on GroupServer now run correctly, giving both the forward and reverse reaction paths.
ProjectLeader remains stable when multiple GroupServer jobs are submitted and the user simultaneously tries to view the chemical samples submitted to the server in the Workspace. Previously, this condition was known to cause ProjectLeader to lock up.
Workspace application handles errors entered into TCPCONF.txt file more robustly. Previously, the Workspace failed when information involving spurious user accounts or server platforms was entered into the TCPCONF.txt file. Now the Workspace will simply time out after a short interval if the data entered cannot be resolved.
