Gromacs development

06/14/2013

01:04 pm Gromacs Revision a38b4b1d: fixed minor g_bar output issues

Replaced one s_A by s_B in the help text.
Replaced %g by %f in all gmx_fatal calls.
Change-Id: I306703eace9c6b325198...

06/13/2013

09:55 am Gromacs Bug #1224: Possible numerical overflow in mdrun -nsteps (or its output to the log file and stderr)

Applied in changeset commit:cfc8751dfc590f5a966fbca375ee9d6b724b6a7b.

09:55 am Gromacs Bug #1164 (Resolved): rlistlong seems not to work correctly for grompp warning

Applied in changeset commit:e596fdd937110880aaeb57d530eb1f5cb9dc7027.

09:55 am Gromacs Bug #1153: inconsistency error triggered in GPU neighbor search

Applied in changeset commit:9b3996483c517b8ce7ee34705fefd65defbb2cce.

09:55 am Gromacs Bug #1146 (Resolved): free energy kernel does not treat exact cut-off's correctly

Applied in changeset commit:96b98744a4d257750e19b0186e0195a03de112d7.

09:45 am Gromacs Revision 0eeab7c0: fixed incorrect scaling of cos-acceleration viscosity

The cos-acceleration 1/viscosity output contained an anomalous factor
1/volume. This factor is now removed.
Fixes #12...

09:45 am Gromacs Revision 948c1af8: PME load balancing now checks for PME grid restrictions

To enable this, the PME restrictions checks have been moved
to a separate function called gmx_pme_check_restrictions....

09:45 am Gromacs Revision 5a866ba7: general SIMD acceleration for angles+dihedrals

Implemented SIMD intrinsics for angle potential and pbc_dx.
Changed SSE2 intrinsics to general SIMD using gmx_simd_ma...

09:45 am Gromacs Revision cfc8751d: changed mdrun -nsteps to gmx_large_int_t

Fixes #1224
Change-Id: Idc66a0de4b8c6463be2df92ee7b8261a90eb5014

09:45 am Gromacs Revision c793259d: improved load balancing with Verlet cut-off scheme

With the Verlet scheme the force calculation order is now like group:
non-bonded, bonded, PME
The non-bonded were don...