CHARMM Development Project Forums User Discussion & Questions Installation and Testing installation on sun64 machine

Hi,

I am installing Charmm on a cluster(sun 64) and have followed the instructions but when I try to execute charmm I get the following error

Chemistry at HARvard Macromolecular Mechanics
(CHARMM) - Developmental Version 33b2 February 15, 2007
Copyright(c) 1984-2001 President and Fellows of Harvard College
All Rights Reserved
Current operating system: SUN UNIX
Created on 22/ 6/ 7 at 12: 8:23 by user: fyspjg

Maximum number of ATOMS: 60120, and RESidues: 20040
Current HEAP size: 10240000, and STACK size: 10000000

Processing passed argument "/appl/ggamess/c33b2/exec/sun64/charmm"

***** LEVEL -5 WARNING FROM <CHANDLE> *****
***** Unrecognized argument "/appl/ggamess/c33b2/exec/sun64/charmm"
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5

anybody knows how to fix the error and what it means?

Any help or advise appreciated. Thanks in advance.
Best regards

Different compilers, associated libraries and OSes have different ways and different ideas about parsing command line arguments. Normally (in C) the name of the executable being run is passed as the first argument (argv[0]) and is usually useless to a program like CHARMM which only wants to get access to whatever command line options were passed to it.

In your case the name of the executable is being sent over to CHARMM which doesn't know what to do with it as it's not one of the recognized options. It's probable that a fix would be for this specific platform/compiler to ignore the first argument passed to CHARMM. So what exactly is the version of the OS ('uname -a') and of the compilers ('cc -V', 'f77 -V') ?

Hi,

Thanks for helping. My OS is
SunOS newton 5.10 Generic_118833-23 sun4u sparc SUNW,Sun-Fire-15000

and by executing the command f77 -V I get

f90: Sun Fortran 95 8.2 Patch 121019-04 2006/10/26

and cc -V

cc: Sun C 5.8 Patch 121015-04 2007/01/10

So how to solve the problem? Any advise or help appreciate.
Thanks in advance.

Changes specific for 'SUN64' may be needed in the routine MGETARG found in source/machdep/startup.src

One thing you can try (I can't test it, no Sun machines) is the following change, at ca. line 680 in machdep/startup.src

##IF GFORTRAN SUN64
      CALL GETARG(IARG,ARG)
##ELSE
      CALL GETARG(IARG4,ARG)
##ENDIF

The assumption is that the problem is related to the word length of the integer passed to the GETARG() system call. You should then delete lib/sun64/machdep.a and re-run install.com

It still gives me the error

***** LEVEL -5 WARNING FROM <CHANDLE> *****
***** Unrecognized argument "/appl/ggamess/c33b2/exec/sun64/charmm"
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5

That suggests it's not the word size; another notion is the GETARG() convention for argument numbering. Typically, the program name is argument 0 (zero), with user arguments numbered 1 and above; the error suggests that argument 1 may be the program name in this case. Try

##IF GFORTRAN
      CALL GETARG(IARG,ARG)
##ELIF SUN64
      CALL GETARG(IARG4+1,ARG)
##ELSE
      CALL GETARG(IARG4,ARG)
##ENDIF

instead of the above change. Delete machdep.a and re-run install.com, as before.

hmmm it is still gives the problem

Processing passed argument "/appl/ggamess/c33b2/exec/sun64/charmm"

***** LEVEL -5 WARNING FROM <CHANDLE> *****
***** Unrecognized argument "/appl/ggamess/c33b2/exec/sun64/charmm"
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5

it is as if it takes the execution as input??

Are you certain that a new executable was produced for these tests, and that you used the new executables?

Are you using 'sun64' as the machine type arg to install.com?

I'm surprised that neither change had any effect.

the program is re-compiled and new executables are generated - I remove the executables before compiling.

The installation procedure is

./install.com sun64 large T

and it compiles fine ie. it does not return any error messages.