diff --git a/release.notes.3.3 b/release.notes.3.3 index e6bf2dc1ed..f860d5b7af 100644 --- a/release.notes.3.3 +++ b/release.notes.3.3 @@ -1,11 +1,13 @@ -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) 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 3.3. When there is a conflict -between the release notes and the User Manual, the User Manual takes -precedence. +fixes that are available in NWChem Version 3.3 and 3.3.1. When there +is a conflictbetween the release notes and the User Manual, the User +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 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 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.