[SCore-users] charmm under SCore

[Nick Birkett]

Hi I am having a problem compiling charmm (both  c25b2 and  c28b2 versions).

I am using SCore 5.0.1 with gnu and PGI 4.0-2 compiler support.

If I use the gnu compiler with -O2 (mpif77) I get a compiler error (g77):

nmdimb.f:1215: Internal compiler error in make_edges, at flow.c:1071
Please submit a full bug report.
See <URL:http://bugzilla.redhat.com/bugzilla/> for instructions.
make: *** 
[/users/nrcb/benchmarks/charmm/c25b2_gnumpi/lib/gnu/dimb.a(nmdimb.o)] Error 1


If I change the -O2 to -O or use the PGI compiler then it gets past the 
compiler error above but then I get:

parset.f: In function `nnods':
parset.f:29:
         NNODS = NUMNOD
                 ^
Invalid declaration of or reference to symbol `numnod' at (^) [initially seen 
at (^)]
parset.f: In function `mnods':
parset.f:49:
         MNODS=MYNOD
               ^

which i assume is a preprocessing error.

This is my gnu pref.dat :
GNU
UNIX
SCALAR
MPI
MEDIUM
PUTFCM
FCMDIR=fcm
OLDDYN
PBOUND
ASPENER
BLOCK
DIMB
DMCONS
DOCK
FOURD
FMA
MMFF
MOLVIB
MTS
PERT
REPLICA
RGYCONS
RISM
RXNCOR
TNPACK
TRAVEL
TSM
QUANTUM
NOGRAPHICS
END


My gnu Makefile is attached.

If anyone had this problem and solved it I would appreciate some help.

Thanks,

Nick


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