[CPMD-list] Trying to get MPI to work

[mkosmows]

Dear CPMD community:
 
I am trying to implement MPI for the first time.  I will try to give as much 
information as possible, so excuse both the length of this post as well as any 
incompleteness.
 
My goal is to make a very small cluster of two Athlon PC's.  They are both 
Athlon 1.3GHz processors with 1Gb RAM each, but have different 
motherboards and video cards.  I am using PGI f77 and GNU C compilers.  I 
am attempting to compile the latest 3.7.2 code and have not tried any previous 
versions of the code for MPI.
 
I am trying to implement the mpich 1.2.5 from Argonne.  The installation of 
mpi 
on my compiler machine seems to have gone well.  I set FC=pgf77, and that 
works properly as I had initially a flexlm error (due to infrequent use of the 
pgf77 I always forget to turn on the license).  There are two current issues:  
the 
mpi test fails, and I am unable to compile CPMD using the mpi configure 
option.
 
The compile failure will be discussed first.  I used Configure PC-PGI-MPI.  I 
changed only the FFLAG option of -pc64 to -pc 64 (perhaps this could be 
fixed in the distributed Configure script in future distributions).  The error 
I get is 
undefined reference to `mpi_xxxx in function my_xxx within mypara.o.  There 
are 
several of these errors.  Any assistance would be greatly appreciated.
 
Lastly, I get the following error message when attempting to run the suggested 
test of mpich.  I think it has something to do with ssh.  I have made the ssh 
keys on both systems, and made sure that both systems have each others 
public keys.  I have added the proper hostnames to the mpich machine config 
file on the system running the test.  I have also made sure that the ssh 
server 
allows empty passwords.  Please forgive the lack of proper terminology - first 
time with ssh.
 
[mark at linux test]$ make testing 
(cd pt2pt ; ./runtests  -check ) 
Failed to run simple program! 
Output from run attempt was 
*** Testing Unexpected messages *** 
bash: line 1: /home/mark/mpich-1.2.5/examples/test/pt2pt/./third: No such file 
or 
directory 
p0_7921:  p4_error: Child process exited while making connection to remote 
process on linux2: 0 
/home/mark/mpich-1.2.5/bin/mpirun: line 1:  7921 Broken pipe             
/home/mark/mpich-1.2.5/examples/test/pt2pt/./third -p4pg 
/home/mark/mpich-1.2.5/examples/test/pt2pt/PI7836 -p4wd 
/home/mark/mpich-1.2.5/examples/test/pt2pt 
*** Testing Unexpected messages *** 
mpirun program was /home/mark/mpich-1.2.5/bin/mpirun 
mpirun command was 
/home/mark/mpich-1.2.5/bin/mpirun -mvhome -np 2 ./third </dev/null >>third.out 
2>&1 
make: *** [runtest] Error 1 
[mark at linux test]$
 
Any insight on either of these problems would be greatly appreciated.  If 
further 
information is required, I will provide as best as possible.
 
Thank you,
 
Mark Kosmowski

Chemistry Department
Syracuse University
mkosmows at syr.edu