AMBER Archive (2006)

Subject: AMBER: Problems compiling amber9

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Fri Apr 21 2006 - 09:27:51 CDT

Dear Amber users,

I'm trying to compile amber 9 on an Athlon PC (uname -m identified it as
i686). I use the intel fortran compiler and gcc 3.3. When I configure
with

./configure -athlon ifort_ia32

and compile by make serial, the following error halts the compilation:

-----
gcc -m32 -c -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -O2 -o
mmtsb_client.o mmtsb_client.c
cc1: Invalid option `32'
make[1]: *** [mmtsb_client.o] Fehler 1
make[1]: Verlassen des Verzeichnisses Verzeichnis /usr/local/amber9/src/sander
make: *** [serial] Fehler 2
-----

when I remove the -m32 flag at CC and LOADCC in config.h, compilation runs
through, but the test suite fails in various ways:

in qmmm2/neb_gb
neb_qm_link.out and neb_qm_link_qmgb2.out

end directly after reading in the input files with this message:

-----
make: [test.sander.BASIC] Fehler 1 (ignoriert)
forrtl: severe (19): invalid reference to variable in NAMELIST input, unit
5, file /usr/local/amber9/test/qmmm2/neb_gb/mdin
Image PC Routine Line Source
sander 084B2B75 Unknown Unknown Unknown
sander 08472715 Unknown Unknown Unknown
sander 08472D0C Unknown Unknown Unknown
sander 08493391 Unknown Unknown Unknown
sander 080EB241 Unknown Unknown Unknown
sander 080D1FFC Unknown Unknown Unknown
sander 080D1D15 Unknown Unknown Unknown
sander 0846F960 Unknown Unknown Unknown
sander 400AE9ED Unknown Unknown Unknown
sander 0804A2E1 Unknown Unknown Unknown
forrtl: severe (19): invalid reference to variable in NAMELIST input, unit
5, file /usr/local/amber9/test/qmmm2/neb_gb/mdin
Image PC Routine Line Source
sander 084B2B75 Unknown Unknown Unknown
sander 08472715 Unknown Unknown Unknown
sander 08472D0C Unknown Unknown Unknown
sander 08493391 Unknown Unknown Unknown
sander 080EB241 Unknown Unknown Unknown
sander 080D1FFC Unknown Unknown Unknown
sander 080D1D15 Unknown Unknown Unknown
sander 0846F960 Unknown Unknown Unknown
sander 400AE9ED Unknown Unknown Unknown
sander 0804A2E1 Unknown Unknown Unknown
make: *** [test.sander.PIMD.nopar] Fehler 1
-----

also, in pb_pgb the output file shows erroneously high temperatures (up to
1000K) during the test run instead of ca. 300K from the .save file

Can someone give me a hint on why gcc doesn't recognize the -m32 flag,
although its documentation says it should? Any ideas on what to try next?

If anyone's interested I'll provide my config, dif or other files, of
course.

Kind Regards,

Thomas
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