Hello,
When antechamber is built with icc 8.0 on xeon linux platforms
various options of invoked commands, such as atomtype or prepgen,
or titles in generated files can be garbled; see below for an example.
These problems do not occur with other compilers,
such as gcc 3.2.2 or icc 7.1, and they can be detected by running the tests.
An amber-side patch for this is to change
the passing of large structures from by value to by reference.
However, note that unlimiting the stacksize does not fix the problem.
Since the configuration files produced by configure for such platforms
use gcc and because the number of source file changes is large,
a bugfix will probably not be distributed.
Platforms that do use icc in configuration files produced by configure,
such as sgi_altix, have not been investigated by me, but I am not
aware of any reports of problems.
Scott Brozell
Example:
make test.antechamber
cd antechamber/tp; ./Run.tp
Running: /usr/local/srb/9/exe/bondtype -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMB
ER_BOND_TYPE.AC -f ac -j full
Running: /usr/local/srb/9/exe/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.A
C -p gaff
Total number of electrons: 58; net charge: 0
Running: /usr/local/srb/9/exe/divcon
Running: /usr/local/srb/9/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER
_AM1BCC.AC -f ac -p /usr/local/srb/9/dat/antechamber/BCCPARM.DAT -s 2 -j 1
Running: /usr/local/srb/9/exe/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC..AC -i
ANTECHAMBER_AM1BCC_PRE.AC
Running: /usr/local/srb/9/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o ANTECHAMBER_PR
EP.AC -p ^_.&7^B.ðT.0:^B.A.øïÿ¿
E
Running: /usr/local/srb/9/exe/prepgen -i ANTECHAMBER_PREP.AC -f int -o tp..prepin -rn "TP " -rf X·
diffing tp.prepin.save with tp.prepin
possible FAILURE: check tp.prepin.dif
==============================================================
System details:
Linux bohr 2.4.26 #7 SMP Thu Jul 8 10:44:00 PDT 2004 i686 i686 i386 GNU/Linux
model name : Intel(R) XEON(TM) CPU 2.00GHz
Red Hat Linux release 9 (Shrike)
Intel(R) C++ Compiler for 32-bit applications, Version 8.0 Build 20031016Z Pac
kage ID: l_cc_p_8.0.055
Copyright (C) 1985-2003 Intel Corporation. All rights reserved.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Oct 28 2004 - 18:53:00 PDT
