Introduced the 4.1 release notes needed for the upcoming release.

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Bert de Jong 2001-12-21 02:11:38 +00:00
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NWChem Version 4.1 Release Notes
(Also available at
http://www.emsl.pnl.gov/pub/docs/nwchem/support/release.4.1.html)
NOTE: These release notes are not a substitute for reading the User Manual!
They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 4.1. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.
The changes for version 4.1 are listed at the bottom of this file.
Several new major capabilities are available in NWChem, including several new
modules. The new modules are:
o
o
o
o
o
For each of these capabilities, the user is referred to the User Manual for more
information.
Additional major additions to the capabilities include:
o
o
o
o
o
Again, for each of these capabilities, the user is referred to the User Manual
for more information.
Listed below are the other major and many minor changes for each module
with significant changes. These descriptions are somewhat terse and more
information is generally available in the User Manual.
Top level directives:
o
o
o
Initial orbital Guess:
o
o
o
Basis Sets:
o The "*" tag is introduced in the basis set input block to increase the user
flexibility and ease when creating the basis set input. When a star tag is
used the code will use the geometry and assign the basis set defined
at the star tag line to all atoms in the geometry. In addition an "except"
keyword is introduced. Other new tags possibe are bq* and <tag string>*.
o Basis set library file has been split into one file per basis set to allow
for easier access. These files are located in the directory "libraries".
Geometry:
o
o
o
DFT:
o
o
o
SCF:
o
o
o
Driver:
o
o
o
Properties:
o
o
o
MP2:
o
o
o
Hessian and Frequencies:
o
o
o
Prepare:
o
o
o
MD:
o
o
o
Analysis:
o
o
o
Integral changes:
o
o
o
DPLOT:
o
o
o
Tests, manuals and misc script changes:
o Updated User's Manual to reflect new and modified functionality in
NWChem.
o QA tests have been updated to reflect the new functionality and the
TITLE change.
o
o
o
Installation availability:
The current tested platforms and O/S versions are:
o IBM SP with P2SC nodes, AIX 4.3.2, and PSSP 3.1
o IBM SP with silver nodes (SMP nodes with two 604e processors), AIX
4.3.2, and PSSP 3.1.
o IBM SP with Power 3 nodes (SMP nodes with four processors), AIX 4.3.2
and PSSP 3.1
o IBM RS6000 workstation, AIX 4.1 and 4.3
o Cray T3E, 2.0.4.61 UNICOSMK
o SGI R8000/10000/12000 IRIX 6.5
o SUN workstations Solaris 5.6
o Compaq DEC alpha workstion (600 MHz EV6), Tru64 V4.0 and V5.0,
DEC C V5.8-009, Digital Fortran V5.2
o Linux with Intel x86 cpus. Since there are at least 8 popular
distributions of the Linux operating system and numerous others in
existence, including downloading everything and building your own Linux OS,
it is impossible to test all possible versions of Linux with NWChem.
NWChem Release 4.0 has been tested on, RedHat 6.0 and 6.2, Debian 2.2.1,
Suse 6.4, TurboLinux 6.04, Mandrake based on RedHat 6.0, FreeBSD 4.1.4,
and RedHat 6.0 for the Power PC Macintosh. These all use the EGCS
compilers at different levels. However, the Portland Group Compiler has
been tested in a less robust manner.
o Linux with Alpha cpus has been tested with RedHat 6.1 and 6.2.
Usage of the Compaq Fortran and C compilers is necessary for compiling.
o HP 9000/800 workstations with HPUX B.11.00. f90 must be used for
compilation.
o Intel x86 with Windows 98 and NT has been tested with Compaq Visual Fortran
6.0 and 6.1 with WMPI 1.3 or NT-Mpich.
A general FAQ is available at
http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html
A list of Known Bugs is available at
http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.4.1.html