CHARMM on Mac PPC


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zombie67 [MM]
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Message 2731 - Posted 22 Mar 2007 23:18:21 UTC

From the newsletter: "We have been able to compile CHARMM on the PPC platform, but cannot get rid of a dependency on the Fortran libraries."

Predictor, which recently started back up, had a similar problem. Perhaps their solution would apply to the D@H problem too. The discussion and solution is in this not-very-long thread:

http://predictor.scripps.edu/forum_thread.php?id=2454

Perhaps it is the way that Apple does not recommend, but it works.
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Message 2733 - Posted 23 Mar 2007 0:32:40 UTC - in response to Message ID 2731 .

Yeah, we're talking to the Predictor guys and we've tried their solution, but unfortunately it doesn't work for us and we can't get rid of the dependency. But since David B. managed to do it, we should probably try harder :-) Working on a Mac Intel problem right now (and almost solved it) so hopefully next week we can give the PPC another try.

Thanks!
Andre

From the newsletter: "We have been able to compile CHARMM on the PPC platform, but cannot get rid of a dependency on the Fortran libraries."

Predictor, which recently started back up, had a similar problem. Perhaps their solution would apply to the D@H problem too. The discussion and solution is in this not-very-long thread:

http://predictor.scripps.edu/forum_thread.php?id=2454

Perhaps it is the way that Apple does not recommend, but it works.


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Message 2738 - Posted 23 Mar 2007 20:29:53 UTC - in response to Message ID 2733 .

Yeah, we're talking to the Predictor guys and we've tried their solution, but unfortunately it doesn't work for us and we can't get rid of the dependency. But since David B. managed to do it, we should probably try harder :-) Working on a Mac Intel problem right now (and almost solved it) so hopefully next week we can give the PPC another try.

Thanks!
Andre


Speaking of Mac PPC, some of the iMac G3's (400MHz PPC CPU, 128MB PC100 RAM, 13GB hard disk) are coming off lease now and are being re-sold loaded with Debian Linux and KDE. Does anyone know how much memory you can put in these and is there likely to be a Linux PPC version of D@H?

-- David


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Message 2744 - Posted 24 Mar 2007 2:03:59 UTC - in response to Message ID 2738 .

I wouldn't see a reason why not. If we can get the mac ppc to work, linux should be a breeze :-) I'll put it on the todo list.

AK


Speaking of Mac PPC, some of the iMac G3's (400MHz PPC CPU, 128MB PC100 RAM, 13GB hard disk) are coming off lease now and are being re-sold loaded with Debian Linux and KDE. Does anyone know how much memory you can put in these and is there likely to be a Linux PPC version of D@H?

-- David



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Message 4846 - Posted 11 Feb 2009 0:04:53 UTC

This is a very old post, but I happened to compile and run CHARMM (c33b2) on a Mac Cluster running OSX. I took notes and thought they might help you guys... unless you haven't compiled it in two years already!

STEP 1
======
I started the installation using:
./install.com osx medium XLF95 MPICH

And got the error message:
install.com> The CHARMM executable
CHARMM/c33b2/exec/osx/charmm is NOT produced.
Check CHARMM/c33b2/build/osx/osx.log
for installation errors.

This file (CHARMM/c33b2/build/osx/osx.log) shows:
adumb.mk:16: *** Recursive variable `FFLAGS' references itself (eventually).  Stop.

I fixed the problem by changing line #71 in Makefile (Might be considered as a bug fix???)
from: FFLAGS = -qposition=appendold -qfixed -qalign=4k -qarch=auto -qcache=auto -qtune=auto -qmaxmem=-1 $(FFLAGS)
to  : FFLAGS += -qposition=appendold -qfixed -qalign=4k -qarch=auto -qcache=auto -qtune=auto -qmaxmem=-1


STEP 2
======
Now, it compiles for a while and reports that Phase 3 is complete, but there are still problems:
(again, copying from osx.log)
....
ar rucv CHARMM/c33b2/lib/osx/io.a univio.o
a - univio.o
/bin/rm -f univio.f
/bin/rm -f univio.o
ranlib CHARMM/c33b2/lib/osx/io.a
io COMPLETED
xlc -Dnographics -O -Dibmrs -Dosx   -qposition=appendold -qfixed -qalign=4k -qarch=auto -qcache=auto -qtune=auto -qmaxmem=-1  -c CHARMM/c33b2/source/machdep/cstuff.c
1506-173 (W) Option position=appendold is not valid. Enter xlc for list of valid options.
1506-173 (W) Option fixed is not valid. Enter xlc for list of valid options.
1506-261 (W) Suboption 4k is not valid for option align.
"CHARMM/c33b2/source/machdep/cstuff.c", line 392.9: 1506-236 (W) Macro name CLK_TCK has been redefined.
"CHARMM/c33b2/source/machdep/cstuff.c", line 392.9: 1506-358 (I) "CLK_TCK" is defined on line 48 of /usr/include/ppc/limits.h.
"CHARMM/c33b2/source/machdep/cstuff.c", line 411.43: 1506-045 (S) Undeclared identifier CLK_TCK.
make: *** [CHARMM/c33b2/lib/osx/machdep.a(cstuff.o)] Error 1


Here, I notice that Makefile passes Fortran specific compile arguments (-qposition=appendold -qfixed -qalign=4k) to the C compiler! To fix this, I changed Makefile_osx line#74:
from:  CC = xlc -Dnographics -O -Dibmrs -Dosx $(I8DUM2) $(FFLAGS)
to  :  CC = xlc -Dnographics -O -Dibmrs -Dosx $(I8DUM2) -qarch=auto -qcache=auto -qtune=auto -qmaxmem=-1

And got the following error this time:
CHARMM Build on osx Mon Nov 5 17:55:43 EST 2007
xlc -Dnographics -O -Dibmrs -Dosx  -qarch=auto -qcache=auto -qtune=auto -qmaxmem=-1  -c CHARMM/c33b2/source/machdep/cstuff.c
"CHARMM/c33b2/source/machdep/cstuff.c", line 392.9: 1506-236 (W) Macro name CLK_TCK has been redefined.
"CHARMM/c33b2/source/machdep/cstuff.c", line 392.9: 1506-358 (I) "CLK_TCK" is defined on line 48 of /usr/include/ppc/limits.h.
"CHARMM/c33b2/source/machdep/cstuff.c", line 411.43: 1506-045 (S) Undeclared identifier CLK_TCK.
make: *** [CHARMM/c33b2/lib/osx/machdep.a(cstuff.o)] Error 1

Appearantly, the CLK_TCK macro has been defined both inside the code and in limits.h of the system.

At this point, with some hesitation about changing the code, I commented out the CLK_TCK definition in cstuff.c (line# 393):
// #define CLK_TCK CLOCKS_PER_SEC

AND IT COMPILED!

Message boards : Macintosh : CHARMM on Mac PPC

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