[AMBER] A possible pmemd bug

From: Lijiang Yang <lyang.mail.chem.tamu.edu>
Date: Thu, 22 Apr 2010 06:59:42 -0500

Hi Dr. Duke,
    After I applied bugfix 31, the parallel version pmemd always
crashes and the error message is like: MPI_BCAST: Message truncated
... . Through debugging, I found that the variable 'next_mult_fac'
which is introduced in bugfix 31 is not declared in the 'prmtop_int'
common block. Therefore, it always equals to 0 and thus induces the
message buffer error at line #1405 'call mpi_bcast(gbl_natex, next *
next_mult_fac, mpi_integer, 0, mpi_comm_world, err_code_mpi)'. Adding
the variable 'next_mult_fac' to the common block solved the problem. I
don't know whether it happens to anyone else.
    BTW, my system is CentOS 5.4 x86_64, kernel 2.6.18-164.15.1.el5,
the compiler is intel compiler 11.1.056 and the parallel library is
mpich 1.2.7p1. The configure command I used: ./configure linux_em64t
ifort mpich pubfft bintraj.


Lijiang Yang
Department of Chemistry
Peking University

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Received on Thu Apr 22 2010 - 05:00:03 PDT
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