comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-27 21:55:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

somewhat more complete

Browse source 
still waiting for MD parts and generic comments
This commit is contained in:
Edoardo Apra 2003-02-27 01:37:33 +00:00
parent f9f820829b
commit 4c1df1d3ca
1 changed files with 22 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

32
release.notes.4.5
View file

@ -93,7 +93,7 @@ COSMO:
Driver:
o BUG FIX: fraction coordinates optimizer
o NEB (Nudged Elastice Band) method added (still under development)
o NEB (Nudged Elastic Band) method added (still under development)
o ONIOM calculations can be performed with the PSPW module
o BUG FIX: fractional coordinate optimizer
@ -112,8 +112,7 @@ Hessian and Frequencies:
o BUG FIX: improved detection of conditions when analytic hessian
cannot be performed (e.g. opens shell DFT, fitted-coulomb DFT)
o analytic hessian calculation with ECP basis sets can now pe performed
o
o analytic hessian calculation with ECP basis sets can now performed
NBO:
o static memory allocation increased 6x to allow run on larger systems
@ -129,7 +128,15 @@ Vib:
PSPW:
o
o CIF output changed
o new elements added to PS library: Au Cu Fe Ge Pb Dr Ti
o SIC (Self-Interaction Correction)
o band by band minimizer added
o Wannier functions
o Car-Parrinello: added simulated annealing strategy
o added Becke's ELF
o added calculation of stress forces
MD:
@ -139,8 +146,8 @@ Integrals:
o Default value for integral internal screening threshold has been
raised from 1E-15 to 1E-12 (set int:acc_std).
o ECP: acvtivated 2nd derivative code
o BUG FIX: nuerical problems in some CRENBS ecps
o ECP: activated 2nd derivative code
o BUG FIX: numerical problems in some CRENBS ecps
o performance improvements in Texas integrals (especially for 2nd
derivatives)
@ -148,7 +155,7 @@ DPLOT:
o rewrite of the code to reduce memory requirements
General Utilitiles:
General Utilities:
o BUG FIX: determination of how many processes are simultaneously
using the scratch directory
@ -181,14 +188,19 @@ The current tested platforms and O/S versions are:
Yellow Dog 2.4.
These all use the GCC compiler at different levels.
The Intel Fortran Compiler version 7 is supported.
However, the Portland Group Compiler has
been tested in a less robust manner.
The Portland Group Compiler has been tested in a less robust manner.
Automatic generation of SSE2 optimized code is available when the
Intel compiler is used (ifc vs g77 performances gain of 40% in
some benchmarks)
A somewhat Athlon optimized code can be generated under the GNU
or Intel compilers by typing "make _CPU=k7".
GCC3 specific options can be turned on by typing "make GCC31=y"
o HP 9000/800 workstations with HPUX B.11.00. f90 must be used for
compilation.
o Intel x86 with Windows 2000 has been tested with Compaq Visual Fortran
6.0 and 6.1 with WMPI 1.3 or NT-Mpich.
o Intel IA64 under Linux (with Intel compilers) and under HPUX.
o Fujitsu VPP computers.
A general FAQ is available at
http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html