Howdy all, I am starting to play with the current amber8 sources in
greater detail. From the earlier messages, it sounds like psander is
available and needs testing... I am trying to compare sander, pmemd and
psander for large systems.
I've encounted my first problem, re-assignment of a do loop variable (ind)
in spatial_comm.f from the CVS tree of today.
line 147 in spatial_comm.f, ind=pe_list(i)
ind is the do loop variable.
I replaced the ind variable with a new one (j) and it compiles now.
Also, having not read the manual, I didn't realize that you had to
make psander
to get it to link and compile properly...
Although it compiles fine now, unfortunately the runs are hanging (running
on a itanium cluster (titan.ncsa.uiuc.edu)).
Am I trying this a little to early and/or is there some trick I need to
get it to work?
thanks, tom
Received on Wed Apr 05 2006 - 23:50:07 PDT
