From 713c033346df561bcaade1b4cd2e7b64d7eaa8a1 Mon Sep 17 00:00:00 2001 From: Theresa Windus Date: Mon, 24 May 2004 12:51:31 +0000 Subject: [PATCH] Check into development branch --- release.notes.4.6 | 189 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 189 insertions(+) create mode 100644 release.notes.4.6 diff --git a/release.notes.4.6 b/release.notes.4.6 new file mode 100644 index 0000000000..2240de7123 --- /dev/null +++ b/release.notes.4.6 @@ -0,0 +1,189 @@ +NWChem Version 4.6 Release Notes +(Also available at +http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.4.6.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 4.6. When there is a conflict +between the release notes and the User Manual, the User Manual takes +precedence. + +The changes for version 4.6 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 CCSD(T) and CCSD[T] for closed- and open-shell systems with Abelian symmetry + (contributed by Alex Auer, University of Waterloo) +o EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies, transition + moments, and excited-state dipole moments of closed- and open-shell + systems +o CCSD, CCSDT, CCSDTQ for dipole moments of closed- and open-shell + systems +o Constraints module that is capable of freezing atom positions and + restraining bond lengths during optimization. + +For each of these capabilities, the user is referred to the User +Manual for more information. + +Additional major additions to the capabilities include: +o van Leeuwen-Baerends potential for DFT and TDDFT +o Casida-Salahub asymptotic correction for DFT and TDDFT +o A new self-contained asymptotic correction for B3LYP DFT and TDDFT +o A new density functional TPSS, energy term only +o Added the functional HCTH/407+ +o A new keyword in TCE to allow/suppress recomputing the Fock + matrix. This is useful for one-component relativistic CI/CC/MBPT/EOM-CC +o Two new I/O algorithms (DRA and GA+EAF) in TCE +o QHOP proton hopping method in MD +o Charmm force field (Urey-Bradley) + +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. + + +Basis: + o BUG FIX: Iodine Stuttgart Large Core ECP to conform to the one + published by Bergner et. al. (Mol. Phys. 1993) + o Definition of PERMANENT_DEF_DIR, SCRATCH_DEF_DIR + NWCHEM_BASIS_LIBRARY_PATH at compile time is gone. These + environmental variables will be ignored. Compilation automatically + stops if the NWCHEM_TOP name is longer than 65 chars. + +BLAS: + o Introduce faster dgemm (with more aggressive blocking) + +CCSD(T): + o Improved memory allocation + o BUG FIX: TOL2E convergence parameter is now properly handled + +COSMO: + o BUG FIX: Mass was used for radius in ECP calculations. + +DFT: + o Better handling of exponential underflow speeds up certain + platforms. + o Implemented GA mirroring to address network latency issues + (activated by set dft:xcreplicated t) + o Speed improvement by introducing more aggressive screening for + basis functions evaluations and grid partitioning weights + o Added pstat profiling + o In-core coulomb algorithm: improved output + o XC grid restructuring for getting fault-tolerance in gradients; + added "grid nodisk" keyword for skipping I/O operation for grid + o Increased limit for grid size + o BUG FIX: The final vectors are now printed when requested + o BUG FIX: Bq atoms with different charges are no longer considered to + be different atom types + o BUG FIX: Fix associated with VWN functional + o BUG FIX: d4d group was causing loss of weights normalization + + +Geometry: + o BUG FIX: geometries containing bqs were causing the autosym + module to crash + o BUG FIX: autosym was not correctly detecting the degeneracy of the + moments of inertia + +Hessian: + o BUG FIX: Fixes associated with linear dependencies. + o CPHF SCF residual error termination is now set to 1d-2 (was 1d-4) + + +Input: + o Default memory increased from 200 mb to 400 mb + +Integrals: + o Performances improvements in the McMurchie-Davidson algorithm + o BUG FIX: increased limpair value to address "getmem memory + overflow" problem + +MD: + o Molecule-based periodic boundary conditions + o Revised file formats for frg, sgm and top files + o Radius of gyration and diffusion coefficient are optional properties + o Reduced memory allocation for work arrays + o Prefetching using non-blocking communication + o Option to aid in membrane setup + o Trajectories recorded in multiple files + o Redesign cell-cell list to avoid most common 'lbbl errors' + o Multiple parameter databases + o Mixed parameter definitions + o Improved performance in prepare module for very large systems + +MP2: + o Added scratchdisk keyword to limit disk usage on a per process base + +NBO: + o BUG FIX: title writing turned off since requires risky character + to integer conversion that breaks many compilers + o BUG FIX: Intel compiler 8.0 was crashing on Hollerith characters + +Numerical gradient: + o BUG FIX: atoms list was corrupted when symmetry is on + +NWPW: + o Pseudoptential library: NWCHEM_NWPW_LIBRARY_PATH is gone in a + similar fashion to what happened to Gaussian basis + library. Compilation automatically stops if the NWCHEM_TOP name is + longer than 65 chars. + o BUG FIX: ELF generation in pspw_dplot fixed. + o Mulliken projection now uses pseudoatomic orbitals + o Automatic grid conversion + o Preliminary version of HGH pseudopotentials + o PSPW: virtual orbital calculations + o Car-Parrinello: geometry constraints + o BAND: Monkhorst-Pack k-point generation + o BAND: LMBFGS minimizer + o PAW: free space boundary conditions + o Performances improvements in the non-local pseudopotential + and orthogonalility calculations + +Properties: + o Ecce support added for NMR properties + + +QMD: + o Released restriction on theory type that can be used in the computation. + +Rtdb: + o Added option to store rtdb in memory (-DDB_INMEM). This option + creates a dummy .db file, therefore restart will not work. + +SELCI: + o Now runs on 64 bit platforms + +SCF: + o BUG FIX: Linear dependency is accounted for in vector projections + o BUG FIX: vectors "lock" was causing hang-ups in certain parallel + runs. + o Got rid of hard-wired limit of 10,000 basis functions. + +TDDFT: + o BUG FIX: Fixed S**2 expectation value when frozen core is used + +Util: + o BUG FIX: made the interface to LSF to estimate wall-time + remaining more fault-tolerant + o I/O on system with inhomogeneous disk sizes is made more robust + +New Platform added: + o Mac OSX 10.3 with GNU (gcc and g77 3.4) and IBM (xlf) compilers + o Cray X1 + o Opteron Linux with GNU, Portland Group and PathScale compilers. + o Linux ppc64 with IBM compilers + o INTERIX platform using the Windows Services For Unix + (http://www.microsoft.com/windows/sfu/default.asp) + +New compiler support: + o Intel fortran compiler version 8.0 for IA32 and IA64 + o Use of g77 version 3.3 (3.3.1, 3.3.2 and 3.3.3) is supported, but + not recommended. We had to put in place version fix for this + compiler (e.g. http://gcc.gnu.org/bugzilla/show_bug.cgi?id=13037) + g77 3.1.x 3.2.x and 3.4 are known to work + +