Hi,
>> ./configure -nopar -nobintraj intel
...
> configure scripts. And, why are you asking for -nobintraj in the first
> place? (Nevertheless, it should work...)
parallel bintraj configuration failed (config.log is attached) because it
could not find either ac_nonexistent.h or yywrap, so I decided to try
without.
>> mpicc -c -DMPI -o trajectory.o trajectory.c
>> trajectory.c: In function ‘dumpAmberTrajectory’:
>> trajectory.c:1390: error: ‘MPI_File’ undeclared (first use in this
>> function)
>
> This looks like a problem with your MPI installation(?). What are you
> using,
> e.g. what does "mpicc -show" return? Note that you cannot use the old LAM
> MPI that was used in earlier versions of Amber, at least not without
> reconfiguration....Anyway, I don't see your error here.
ok, mpicc -show gives
gcc -I/home/steinbrt/programs/amber11/include -pthread
-L/home/steinbrt/programs/amber11/lib -llamf77mpi -lmpi -llam -lutil -ldl
because it actually is the mpicc of an old implementation. Suprisingly,
the sander.MPI I did compile did work and pass the tests in the end.
I didnt find anything about making a new LAM version in INSTALL and I'm
not sure if the manual is still up to date on this. The -lamsource option
does not exist in configure anymore, has the process for making LAM
changed? I mean, how do I tell it to use icc instead of gcc?
So the right procedure now is to make the serial parts, then compile the
LAM that comes with the distribution, adapt the PATH and then make the
parallel? I assume it just takes the first mpicc it finds?
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Wed Sep 16 2009 - 06:30:05 PDT
