From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Tue Dec 22 2015 - 21:37:31 CST
A Win32 binary now appears in the download list. It's a Festivus miracle!
Jim
On Tue, 22 Dec 2015, Branko wrote:
> Jim,
>
> Thank you for announce. Since 2.10 versions all win binaries are for 64 bit
> machines. Sorry if question is not so clever, but is it possible that (win)
> 32bit version appear among version offered for download. I know that 32bit
> operative systems are outdated, still there are some users which like XP and
> similar systems, and, as a rule, all calculation prepared for Linux clusters
> initially 'try' on desktops. Thanks
>
> Branko
>
>
>
> On 12/22/2015 5:38 PM, Jim Phillips wrote:
>> Dear NAMD users,
>>
>> NAMD 2.11 is officially released and available for download.
>>
>> This release fixes a bug that resulted in incorrect VDW tail correction
>> values for systems larger than about 11,000 atoms due to an integer
>> overflow. This feature is off by default, and the magnitude of the
>> incorrect energy and pressure correction factor was always smaller than the
>> correct value and declined with increasing system size. Again, this bug
>> only affected simulations with LJcorrection explicitly enabled.
>>
>> Thank you all for your efforts and support!
>>
>> Jim
>>
>>
>> +--------------------------------------------------------------------+
>> | |
>> | NAMD 2.11 Release Announcement |
>> | |
>> +--------------------------------------------------------------------+
>>
>> December 22, 2015
>>
>> The Theoretical and Computational Biophysics Group at the University of
>> Illinois is proud to announce the public release of a new version of
>> NAMD, a parallel, object-oriented molecular dynamics code designed for
>> high-performance simulation of large biomolecular systems. NAMD is
>> distributed free of charge and includes source code. NAMD development
>> is supported by the NIH National Institute of General Medical Sciences.
>>
>> NAMD 2.11 has many advantages over NAMD 2.10, among these are:
>>
>> - GPU-accelerated simulations up to twice as fast as NAMD 2.10
>>
>> - Enhanced Tcl scripting of collective variables and "cv" command
>>
>> - Collective variables module improvements including to histogram bias
>>
>> - TclForces query total net forces for atom groups
>>
>> - Replica-exchange multiplexing (fewer partitions than replicas)
>>
>> - Tcl scripting multiple in-memory checkpoints
>>
>> - Improved Tcl scripting multi-copy interface documentation
>>
>> - Tcl scripting asynchronous multi-copy remote in-memory checkpoints
>>
>> - Tcl scripting asynchronous multi-copy remote trajectory output
>>
>> - Tcl scripting asynchronous multi-copy remote script evaluation
>>
>> - Tcl scripting asynchronous multi-copy central work queue support
>>
>> - Tcl scripting asynchronous multi-copy workflow-style programming
>>
>> - Improved minimization for Drude force field and rigid bonds
>>
>> - Fix long-range LJ correction for systems larger than 11,000 atoms
>>
>> - Improved long-range LJ correction with VDW force switching
>>
>> - Improved alchemical calculations with VDW force switching
>>
>> - Pressure calculation with fixed atoms on GPU works as on CPU
>>
>> - Improved scaling for GPU-accelerated particle-mesh Ewald calculation
>>
>> - Improved scaling for GPU-accelerated simulations
>>
>> - Improved scaling for multi-threaded "smp" builds
>>
>> - Prevent running smp builds with one thread per process
>>
>> - Support trajectory files larger than 2GB on Windows
>>
>> - NVIDIA CUDA GPU-acceleration binaries for Mac OS X
>>
>> - Improved Intel Xeon Phi coprocessor support
>>
>> - Update to Charm++ 6.7.0 with improved multi-copy support
>>
>> - Ignore ioformat statement in CHARMM topology and parameter files
>>
>> - Psfgen improvements including long resids and insertion codes
>>
>> - Psfgen package available in NAMD Tcl interpreter
>>
>>
>> Details at http://www.ks.uiuc.edu/Research/namd/2.11/features.html
>>
>> NAMD is available from http://www.ks.uiuc.edu/Research/namd/
>>
>> For your convenience, NAMD has been ported to and will be installed
>> on the machines at the NSF-sponsored national supercomputing centers.
>> If you are planning substantial simulation work of an academic nature
>> you should apply for these resources. Benchmarks for your proposal
>> are available at http://www.ks.uiuc.edu/Research/namd/performance.html
>>
>> The Theoretical and Computational Biophysics Group encourages NAMD users
>> to be closely involved in the development process through reporting
>> bugs, contributing fixes, periodical surveys and via other means.
>> Questions or comments may be directed to namd_at_ks.uiuc.edu.
>>
>> We are eager to hear from you, and thank you for using our software!
>>
>
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