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Re: MPI_Init() error
PKo #3787 10/19/04 08:32 PM
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You have tried many things, and still it seems that you are not getting a parallel MPI executable.

Can you compile and run a small MPI test program? This is a basic step to master when installing CHARMM on a new platform - the same compiler and runtime options should then be used for installing and running CHARMM. Is your mpif90 set up for use with the same compiler as you have been trying to use for the CHARMM installation?

It would be easier to help if you could post the following from a clean installation:
1/ The command line used for the installation (install.com ....)
2/ The Makefile that was used (ie, the one that was produced from Makefile_gnu)
3/ The last part of the logfile, showing the linking step

You could also try to use the selfcontained socket library instead of MPI, just to get going with a parallel CHARMM version:
install.com gnu large S EFC


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: MPI_Init() error
PKo #3788 10/20/04 10:23 AM
Joined: Feb 2004
Posts: 147
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Quote:

what i observed is i din't find MPI or PARALLEL keywords in the pref.dat.. although i compile with MPI



OK. Stupid question: did you modify the install.com file to add support for MPI to the "hpux" architecture ? The install.com that I have looked at from c28b1 and c31b1 doesn't have support for MPI, only for PVM and sockets. I assumed that you have already done this as you were talking about compiling with MPI, but if this is not the case, then here's what you have to do:

In install.com replace the lines:
  case hpux:
if (! -e prefx_hpux) f77 -o prefx_$$ prefx.f
echo "HPUX" >! $chmbuild/pref$$.dat
echo "UNIX" >> $chmbuild/pref$$.dat
echo "SCALAR" >> $chmbuild/pref$$.dat
if ( $pvmset == 1 ) echo "PVMC" >> $chmbuild/pref$$.dat
if ( $socket == 1 ) echo "SOCKET" >> $chmbuild/pref$$.dat
if ( $pvmset == 1 || $socket == 1 ) then
echo "CMPI" >> $chmbuild/pref$$.dat
echo "PARALLEL" >> $chmbuild/pref$$.dat

with
  case hpux:
if (! -e prefx_hpux) f77 -o prefx_$$ prefx.f
echo "HPUX" >! $chmbuild/pref$$.dat
echo "UNIX" >> $chmbuild/pref$$.dat
echo "SCALAR" >> $chmbuild/pref$$.dat
if ( $pvmset == 1 ) echo "PVMC" >> $chmbuild/pref$$.dat
if ( $socket == 1 ) echo "SOCKET" >> $chmbuild/pref$$.dat
if ( $mpiset == 1 ) echo "MPI" >> $chmbuild/pref$$.dat
if ( $pvmset == 1 || $socket == 1 || $mpiset == 1 ) then
echo "CMPI" >> $chmbuild/pref$$.dat
echo "PARALLEL" >> $chmbuild/pref$$.dat

After you do this, you have to delete build/hpux and lib/hpux.

Re: MPI_Init() error
bogdan #3789 10/20/04 10:37 AM
Joined: Jan 2004
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hi lennart and bogdan,

happy to tell that i started the parallel job with mpirun and it is working well i think so... i am checking with my test jobs.

hi bogdon..i already did the inclusion of mpiset to the hpux (similar to the gnu case)...and also some changes with the compilers (mpif90)..i am waiting to check the results now..

thanks for your hint regarding the pref.dat which you gave to me yesterday..it was very useful...you know it is always difficult to edit the source code or charmm problems as a whole atleast at the begining stage for the people of different backgrounds.

anyway thanks for everyone who helped me...

rgds
praveen.

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