Question on Parallel Sander AMBER 6.0

From: Jennifer Bui <jbui_at_chemcca51.UCSD.Edu>
Date: Mon 13 Nov 2000 09:56:50 -0800


I recently compiled sander on IBM SP2 machine (I used
Machines/Machine.sp2 file). However, when I attempted
to run a parallel
job on more than one node, it returned an error as


   0:1525-090 The NAMELIST READ statement cannot be
completed because an
incorrect character was encountered in a NAMELIST
group name or item
name. The program will recover by discontinuing
further processing of
the READ statement.
   1: %CENMAS-F-INERTIA_TENSOR, determinant is
zero ... stop
   3: %CENMAS-F-INERTIA_TENSOR, determinant is
zero ... stop
   2: %CENMAS-F-INERTIA_TENSOR, determinant is
zero ... stop
ERROR: 0031-250 task 0: Terminated
ERROR: 0031-250 task 1: Terminated
ERROR: 0031-250 task 2: Terminated
ERROR: 0031-250 task 3: Terminated

BUT, if I set the number of job to 1, it ran fined
without any problem.

Here is my SANDER input file:

molecular dynamics run
    imin=0, irest=0, ntx=1,
    ntt=1, temp0=300.0,
    ntb=1, ntc=1, ntf=1,
    nstlim=500, SCEE=2.0,
    ntwe=100, ntwx=100, ntpr=25,

and here is the parallel environment in which I ran
the job that it

setenv MP_PROCS 4
setenv MP_NODES 1
setenv MP_RESD YES
setenv MP_EUILIB ip
setenv MP_EUIDEVICE css0
setenv MP_RMPOOL 0

Also, I played around with the MP_SHARED_MOMORY and
MP_EUILIB, but no
luck. The program only runs when MP_PROCS=1

Can any of you help me on this? Have anyone ever
sucessfully RUN sander
on IBM SP machine? Is the binary parallel code
Thanks for your help!

** Jennifer M. Bui         **
**  **
** tel:(858)822-0168       **
** fax:(858)534-7042       **
Received on Mon Nov 13 2000 - 09:56:50 PST
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