AMBER Archive (2008)

Subject: AMBER: AMBER10: QMMM parallel test error

From: Yang, Ping (Ping.Yang_at_pnl.gov)
Date: Wed Nov 05 2008 - 17:44:27 CST

Greetings,

I compiled the serial version and parallel version of Amber using mvapich and intel compiler for Barcelona processors with no error.
The test for serial version passed smoothly along with the "test.parallel". However, the "test.parallel.QMMM" quited with the following error message:

==============================================================
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
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpthread.so.0 000000353C70C4F0 Unknown Unknown Unknown
libmkl_lapack.so 0000002A9B4C631F Unknown Unknown Unknown
rank 0 in job 150 cu0login1_55120 caused collective abort of all ranks
  exit status of rank 0: killed by signal 9
  ./Run.1NLN_dsyevr: Program error
make[1]: *** [test.sander.QMMM] Error 1
make[1]: Leaving directory `/home/amber/amber10/amber10/test'
make: *** [test.sander.QMMM.MPI] Error 2

I'd appreciate any help to solve this problem and please let me know if further information is needed for diagnosis.

Thank you,

-Ping

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