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installation on sun64 machine
#14749 06/22/07 10:13 AM
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greisen Offline OP
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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

Re: installation on sun64 machine
greisen #14750 06/29/07 10:37 AM
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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') ?

Re: installation on sun64 machine
bogdan #14751 07/10/07 05:34 PM
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greisen Offline OP
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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.

Re: installation on sun64 machine
greisen #14752 07/10/07 09:44 PM
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Changes specific for 'SUN64' may be needed in the routine MGETARG found in source/machdep/startup.src

Re: installation on sun64 machine
rmv #14753 07/12/07 07:53 PM
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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

Re: installation on sun64 machine
rmv #14754 07/13/07 09:03 AM
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greisen Offline OP
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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

Re: installation on sun64 machine
rmv #14755 07/13/07 03:43 PM
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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.

Re: installation on sun64 machine
rmv #14756 07/13/07 04:40 PM
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greisen Offline OP
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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??

Re: installation on sun64 machine
greisen #14757 07/13/07 05:56 PM
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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.

Re: installation on sun64 machine
rmv #14758 07/13/07 08:50 PM
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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.


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