Dear All:
The "system" command does not work with the c31b2 version of CHARMM on IBM AIX operating systems. In fact, judging from the coding, I don't think it has been working across several version of CHARMM.
What happens when you use the "system"command under AIX is nothing, zip, zero, nada, ... a null operation.
Here are the fixes to make it work, and below that is the test output:
In install_directory/c31b2/source/machdep
1) On line 755 of "machutil.src"
##IFN INTEL T3D T3E IBM VAX APOLLO MACINTOSH IBMVM IBMMVS ARDENT IBMRS
delete the "IBMRS"
##IFN INTEL T3D T3E IBM VAX APOLLO MACINTOSH IBMVM IBMMVS ARDENT
2) On line 148 of "cstuff.c",
#if sgi
add ibmrs
#if sgi || ibmrs
THIS IS AN EXTREMELY IMPORTANT FIX HERE. IF YOU DON'T DO THIS, CHARMM WILL SPIN OUT OF CONTROL ADDING EOF's TO THE OUTPUT FILE, CREATING A GIGANTIC FILE AND POTENTIALLY FILLING UP THE FILESYSTEM.
Below is the resulting test output.
Regards,
Angelo
1
Chemistry at HARvard Macromolecular Mechanics
(CHARMM) - Developmental Version 31b2 February 15, 2005
Copyright(c) 1984-2001 President and Fellows of Harvard College
All Rights Reserved
Current operating system: IBM AIX
Created on 6/12/ 5 at 7:19:43 by user: angelor
Maximum number of ATOMS: 240480, and RESidues: 60120
Current HEAP size: 10240000, and STACK size: 2000000
RDTITL> * TEST THE SYSTEM COMMAND UNDER AIX
RDTITL> *
CHARMM>
CHARMM> bomblev -1
CHARMM>
CHARMM> ! FOR ION PLACEMENT VIA RANDOM WATER INDEX, CONFIG SELECTION
CHARMM> system "date | awk '{split($4,s,":");print "* Title";print "*";print "set seed = " $3 s[1] s[2] s[3]}' > seed.str"
Invoking: date | awk '{split($4,s,":");print "* TITLE";print "*";print "SET SEED = " $3 s[1] s[2] s[3]}' > seed.str
CHARMM> stream seed.str
VOPEN> Attempting to open::seed.str::
OPNLGU> Unit 99 opened for READONLY access to seed.str
INPUT STREAM SWITCHING TO UNIT 99
RDTITL> * TITLE
RDTITL> *
Parameter: IN1 <- ""
CHARMM> SET SEED = 12071943
Parameter: SEED <- "12071943"
VCLOSE: Closing unit 99 with status "KEEP"
RETURNING TO INPUT STREAM 5
CHARMM> system "rm seed.str"
Invoking: rm seed.str
CHARMM> Calc seed = 2 * @seed + 1
Parameter: SEED -> "12071943"
Evaluating: 2*12071943+1
Parameter: SEED <- "2.414389E+07"
CHARMM> random uniform iseed @seed
Parameter: SEED -> "2.414389E+07"
DIST= UNIF SEED= 24143890 SIGMA= 1.000
SCALE= 1.000 OFFSET= 0.0000E+00
CHARMM>
CHARMM> STOP
$$$$$$ New timer profile $$$$$
NORMAL TERMINATION BY NORMAL STOP
MAXIMUM STACK SPACE USED IS 0
STACK CURRENTLY IN USE IS 0
NO WARNINGS WERE ISSUED
HEAP PRINTOUT- HEAP SIZE 10240000
SPACE CURRENTLY IN USE IS 0
MAXIMUM SPACE USED IS 540
FREE LIST
PRINHP> ADDRESS: 1 LENGTH: 10240000 NEXT: 0
$$$$$ JOB ACCOUNTING INFORMATION $$$$$
ELAPSED TIME: 0.00 SECONDS
CPU TIME: 0.06 SECONDS
