AMBER Archive (2008)

Subject: AMBER: test.parallel.QMMM problem

From: Carra, Claudio (JSC-SK)[USRA] (claudio.carra-1_at_nasa.gov)
Date: Fri May 02 2008 - 08:37:28 CDT

Dear All,
I've encountered this problem while I was running the test for
the parallel QM/MM, doing

cd $AMBERHOME/test
setenv DO_PARALLEL 'mpirun -np 4'
make test.parallel.QMMM

All the other tests run fine. I've downloaded and updated
all the files for DFTB in $AMBERHOME/dat/slko.

==============================================================
cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevd
diffing mdout.1NLN_dsyevd.save with mdout.1NLN_dsyevd
PASSED
==============================================================
cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevr
diffing mdout.1NLN_dsyevr.save with mdout.1NLN_dsyevr
PASSED
==============================================================
cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_auto
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
sander.MPI 000000000071ACF9 Unknown Unknown
Unknown
sander.MPI 00000000006EFDAE Unknown Unknown
Unknown
sander.MPI 00000000006CFD88 Unknown Unknown
Unknown
sander.MPI 000000000066EDE8 Unknown Unknown
Unknown
sander.MPI 000000000082985A Unknown Unknown
Unknown
sander.MPI 00000000004FE0C8 Unknown Unknown
Unknown
sander.MPI 00000000004B0500 Unknown Unknown
Unknown
sander.MPI 00000000004A9252 Unknown Unknown
Unknown
sander.MPI 00000000004058AA Unknown Unknown
Unknown
libc.so.6 0000003534B1C3FB Unknown Unknown
Unknown
sander.MPI 00000000004057EA Unknown Unknown
Unknown
------------------------------------------------------------------------
-----
One of the processes started by mpirun has exited with a nonzero exit
code. This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 19803 failed on node n0 (10.46.3.254) with exit status 174.
------------------------------------------------------------------------
-----
make[1]: *** [test.sander.QMMM] Error 1
make: *** [test.sander.QMMM.MPI] Error 2
  ./Run.1NLN_auto: Program error 

----

any help is highly appreciated
sincerely
claudio

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