Dear Amber Users,
Compilation went peacefully(both serial and parallel 64 bit
compilation) on SGI Altix using intel fortran compiler
9.0.031. I am not able to figure out the error while
running test.serial.
%%%%%%%%%%%%%% test.serial error %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
cd dmp; ./Run.dmp
diffing mdout.dmp.save with mdout.dmp
possible FAILURE: check mdout.dmp.dif
==============================================================
cd adenine; ./Run.adenine
diffing mdout.adenine.save with mdout.adenine
possible FAILURE: check mdout.adenine.dif
==============================================================
cd cytosine; ./Run.cytosine
./Run.cytosine: Program error
make: *** [test.sander.BASIC] Error 1
On openning cytosine.out I got the following error
vlimit exceeded for step 3; vmax = 217.6443
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 1 1 1 2
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%55
test.parallel error is totally different
cd cytosine; ./Run.cytosine
MPI: On host altix, Program /altix_home/scratch/amber9/exe/sander.MPI,
Rank 0, Process 27101 called MPI_Abort(<communicator>, 1)
MPI: --------stack traceback-------
Assertion failed: addrSize == 4 src/st/file/parsesymsdwarf2.C 2246
This is an unexpected condition and may indicate the presence of a defect.
If you wish to report this, please include the stack trace that follows.
Do not know how to unwind a stack on this machine!!
The "where" command has failed because there is no running program.
MPI: Linux Application Debugger for 32-bit applications, Version 7.0,
Build 20021021
MPI: Reading symbolic information ...
MPI: -----stack traceback ends-----
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
./Run.cytosine: Program error
make[1]: *** [test.sander.BASIC] Error 1
make[1]: Leaving directory `/altix_home/scratch/amber9/test'
make: *** [test.sander.BASIC.MPI] Error 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Thanks in advance
Amit
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Received on Tue May 09 2006 - 17:06:51 PDT
