Subject: Re: CCL:CHARMm and MPICH

From: Greg Lakatos <[email-masked]>
Date: Mon, 18 Dec 2000 02:37:36 -0800 (PST)

Thank you for the help.  Using:

./install.com gnu large M mpich

Seems to work however I get the error:

Enter the absolute path to the mpi include files (mpi.h, etc.)
/usr/local/mpich-1.2.1/include 
Enter the absolute path to the mpi lib files (e.g., libmpi.a(so)) >>
/usr/local/mpich-1.2.1/lib
ln: No match.                  

Compilation then proceeds normally and produces a CHARMM
executable.  However when I try to run this executable with:

mpirun -np 4 ./charmm < min.inp > min.out

CHARMM returns the error:

 Processing passed argument "-p4pg"
 Processing passed argument "-p4wd"
 RDTITL> No title read.
      ***** LEVEL 1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5
 
An identical error is produced with the command line:

/ptemp/charmm -p4pg hosts -p4wd /ptemp < min.inp > min.out

(Thanks to Tru Huynh for his very helpful web page)

I have tried variations of these command lines involving combinations of
full and relative paths without any success. However with the command
line:

charmm < min.inp > min.out

CHARMM runs correctly (Albeit only on a single processor).  Do the CHARMM
command files need to be modified when running in parallel?

Thanks again for the help.

- Greg