[gmx-users] mixed water and methanol tutorial run failed

[junwang]

Dear GROMACS developers and users:

Recently I successfully compiled GROMACS on our AMD opteron Linux cluster with MPICH-GM.
I compiled two versions in double precision, one with shared library and the other with static library. 

I tested the parallel performence of GROMACS using Benchmark dppc with 1000 steps.
The result is as below:
cpus         1       2      4      8     2(SHMEM)   4(SHMEM)
time(s)    1467     899    614    371       757        553

I also tested GROMACS following the available tutorials.
Everything works fine expcept tutorial "mixed".
When I ran the 1 ns (500000 steps) MD simulatino with md_run_d, everything is going well before a fatal error occured at step 467500. It says:

Fatal error: ci = 146 should be in 0 .. 143 [FILE nsgrid.c, LINE 218]
[2] MPI Abort by user Aborting program !
[2] Aborting program!
Fatal error: ci = 146 should be in 0 .. 143 [FILE nsgrid.c, LINE 218]
[1] MPI Abort by user Aborting program !
[1] Aborting program!

Does any body know the possible reason?


Best regards,
Sincerely,
Jun WANG

Department of Chemistry
University of Nebraska-Lincoln
536 Hamilton Hall
Lincoln, NE 68588-0304
U.S.A.
E-mail:junwang at unlserve.unl.edu
       junwang at bigred.unl.edu