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Added 3.3.1 release notes.

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Theresa Windus 1999-09-29 22:20:36 +00:00
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release.notes.3.3
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NWChem Version 3.3 Release Notes NWChem Version 3.3 and 3.3.1 Release Notes
(Also available at http://www.emsl.pnl.gov/pub/docs/nwchem/support/release.3.3.html) (Also available at http://www.emsl.pnl.gov/pub/docs/nwchem/support/release.3.3.html)
NOTE: These release notes are not a substitute for reading the User Manual! 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 They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 3.3. When there is a conflict fixes that are available in NWChem Version 3.3 and 3.3.1. When there
between the release notes and the User Manual, the User Manual takes is a conflictbetween the release notes and the User Manual, the User
precedence. Manual takes precedence.
The changes for version 3.3.1 are listed at the bottom of this file.
Several new major capabilities are available in NWChem, including several new Several new major capabilities are available in NWChem, including several new
modules. The new modules are: modules. The new modules are:
@ -270,3 +272,42 @@ http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html
A list of Known Bugs is available at A list of Known Bugs is available at
http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.3.3.html http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.3.3.html
List of Release 3.3.1 changes in the source and binary download files:
o Fix for message passing with Linux. This fixes a known
performance problem.
o Modifications in the GA tools which were causing performance
problems between workstations.
o Fix for the passing of character strings in the PSPW code.
o Fix for the T3E makefile so that the make works cleanly.
o Fix tools makefiles to allow for larger than 2 GB files on the
SP and to fix a diagonalization problem which was causing problems
with the scalability of DFT.
o Work arounds to LAPI problems that have been identified on
the SP. The symptoms generally showed up as jobs that
would hang.
o The periodic boundary conditions for an MD run now checks
for images more than one cell away.
o Fix in the PREPARE module so that some solvents that were
not being written out correctly in the PDB file now are.
o Additional printing of information in the ecce.out file to
be compatible with Ecce 1.5.
o Slightly looser value of EPREC in DRIVER for DFT
calculations. (5e-6 instead of 1e-7)
o Improved screening on the grid for DFT which only effects large
calculations (usually those that have molecules that are "spread
out").
o Dramatically improved parallel efficiency of the Lagrange
multipliers and the non-local pseudopotentials on high-latency
parallel platforms in the PSPW code.
o Improved persistence of tolerance changes when linear
dependence is found. This had caused some convergence
problems.
o The TIGHT option has replaced AOTOL and MOTOL in MP2 (undocumented
feature of version 3.3).
o Fix in the CCSD calculation to add some synchronization which
provided more stability.
o The examples directory has been updated and the tests
directory has been deleted because the input files were
obsolete.