AMBER Archive (2009)

Subject: RE: [AMBER] pmemd

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Aug 10 2009 - 19:00:12 CDT

Hi Michael,

> a) does pmemd presume some variables initialised to zero? On our system
> with `ifort -O0 -g` this appears not to be the case and caused
> immediate
> abort. Initialising inerr to zero in file mdin_ewald_dat.fpp fixes
> this.

See bugfix.24: http://ambermd.org/bugfixes/10.0/bugfix.24
 
> b) using `ifort -O0 -g -check all` throws error at line 144 of
> pmeall_tasks_setup.f90 where it calls a sub with arg EP_FRAMES but
> EP_FRAMES is dynamic and hasn't been declared. Tracing back shows
> gbl_frame_cnt is zero in bcast_extra_pnts_nb14_dat() in file
> extra_pnts_nb14.fpp/f90 meaning alloc_nb14_mem_only() is called rather
> than alloc_extra_pnts_nb14_mem (which is the one that allocates
> EP_FRAMES)

I will let Bob comment on this some more. It seems to me this comes about
because it is only required when extra points are in use. In other words
when frame_cnt > 0. Thus although frames is passed in as unallocated it is
never referenced in the file. Thus I believe it is legal code and just the
-check all being too overzealous. Do you see problems because this array is
not allocated? Does the fortran style require all arguments to a subroutine
to have been allocated even if they are not used? I am not sure on this last
point and it would be interesting to know. Perhaps it isn't allowed, or it
should be initialized as null for example.

All the best
Ross

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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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