[CPMD-list] external potential on amd64

[Axel Kohlmeyer]

On Thu, 26 Oct 2006, Philip Shemella wrote:

PS> Hi All,
PS> 
PS> I am successful using the EXTERNAL POTENTIAL keyword on a xeon 32 bit 
PS> processor, but for the same fortran code and input file, I am 
PS> unsuccessful for an AMD64 processor.  The AMD64 case stops at this line:
PS> 
PS>   READING EXTERNAL POTENTIAL FROM extpot.unfo.grid
PS>   WARNING! APPLYING FIELD IN REAL-SPACE FOR A PERIODIC SYSTEM!
PS> 
PS> On both systems the fortran code was compiled with gnu compilers 
PS> (although I tried the intel compiler on the amd64 system but the binary 
PS> gave shared library error).

philip,

since you are reading an unformatted file, you have to compile the
generation code and cpmd with the same compiler and the same settings.
there are some potential subtle differences in the the unformatted
binary output between fortran compilers on 64-bit machines. we keep
seeing this over and over again with the .dcd file reader in VMD.
what is the (non-CPMD) runtime error message after the line you
quoted?

also, what is the shared library error of the intel compiler?
try compiling/linking your binaries with -i-static.
that should take care of it.

let us know, if you need more help.

cheers,
   axel.

PS> I will send my Makefile if that is necessary.
PS> 
PS> Also, if you are interested, the fortran file below (modified from 
PS> axel's) has been changed to scale between two voltages, -0.1 to 0.1 V in 
PS> this case, chosen by voltmax, and based on any MESH size.  Feel free to 
PS> use it.
PS> 
PS> Thanks for your help!
PS> phil shemella
PS> 
PS> 
PS> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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