From 4c1df1d3ca030fb2bcaaa28a78c330be3877c58b Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 27 Feb 2003 01:37:33 +0000 Subject: [PATCH] somewhat more complete still waiting for MD parts and generic comments --- release.notes.4.5 | 32 ++++++++++++++++++++++---------- 1 file changed, 22 insertions(+), 10 deletions(-) diff --git a/release.notes.4.5 b/release.notes.4.5 index 76024b5bdf..38640bc76a 100644 --- a/release.notes.4.5 +++ b/release.notes.4.5 @@ -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