Hello,
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
follow:
----------------------------------------------------------------------
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:
1: %CENMAS-F-INERTIA_TENSOR, determinant is
zero ... stop
3:
3: %CENMAS-F-INERTIA_TENSOR, determinant is
zero ... stop
2:
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
&cntrl
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,
&end
and here is the parallel environment in which I ran
the job that it
failed:
setenv MP_PROCS 4
setenv MP_NODES 1
setenv MP_RESD YES
setenv MP_HOSTFILE "NULL"
setenv MP_EUILIB ip
setenv MP_EUIDEVICE css0
setenv MP_RMPOOL 0
setenv MP_SHARED_MOMORY no
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
available?
Thanks for your help!
--
*****************************
** Jennifer M. Bui **
** jbui_at_mccammon.ucsd.edu **
** tel:(858)822-0168 **
** fax:(858)534-7042 **
*****************************
Received on Mon Nov 13 2000 - 09:56:50 PST
