mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-29 06:35:39 -04:00
Introduced the 4.1 release notes needed for the upcoming release.
This commit is contained in:
parent
7c68334e95
commit
89b5cbf589
1 changed files with 180 additions and 0 deletions
180
release.notes.4.1
Normal file
180
release.notes.4.1
Normal file
|
|
@ -0,0 +1,180 @@
|
|||
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
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue