dear all,
even after taking valuable suggestions from some
active members of the mailing list, i'm sad that i
could not fix my parallel jobs problem with sander in
amber8..so, i am now planning to recompile amber8 on
my cluster..thinking a bit ahead....i could foresee
only one possible error that i faced previously during
the compilation of amber8..and that is the -p4pg
error.. when i compile amber8 with mpich with
/usr/local/mpich as my $MPICH_HOME and adding the
-DMPI flag to the config.h file, it compiles with no
problems. but when i run a job in sander, it says..
mdfil: Error Unknown Flag: -p4pg
Usage Sander:
sander [-O] -i mdin .......etc etc..
previously i modified the mdfil.f file to add the
-p4pg flag so that sander ignores the flag even when
it is habitually added to the flag list by mpich..i
added the following lines to mdfil.f in
$AMBERHOME/src/sander
else if (arg == '-p4pg')
continue
and when i recompiled sander with this modification, i
could surpass the error i mentioned previously..now,
what i want to know is....is this the way to surpass
this error, and is this modification the cause of the
parallel job problem of sander...please give me some
more suggestions...
thanks in anticipation..
regards,
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Received on Sat Jun 26 2004 - 09:53:00 PDT
