AMBER Archive (2006)

Subject: AMBER: Amber9 test error on SGI Altix

Date: Mon May 08 2006 - 12:14:19 CDT

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 with mdout.dmp
possible FAILURE: check mdout.dmp.dif
cd adenine; ./Run.adenine
diffing 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.

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

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