Dear all,
I am using pmemd to run a distance-restrained simulation on a. I have a
weird message.
I am running this simulation on 16 processors on SGI Origin 3800.
The information output is :
JID OWNER COMMAND
------------------ -------------- --------------
0x783d00000000d8a5 cailliez /usr/local/lsf4.1/etc/res -d
/usr/local/lsf4.1/etc -m athena /home/caill
iez/.ls
LIMIT NAME USAGE HIGH USAGE CURRENT LIMIT MAX LIMIT
------------------ -------------- -------------- --------------
--------------
cputime 0 0 unlimited unlimited
datasize 2480k 2480k unlimited unlimited
files 14 19 8000 12000000
vmemory 7440k 8224k unlimited unlimited
ressetsize 3552k 4368k 8000000k 16g
threads 0 0 unlimited unlimited
processes 4 4 unlimited unlimited
physmem 3552k 4368k unlimited unlimited
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
Warning: Error opening "New" file from subroutine OPNMRG
File =
The simulation does not stop and everything seems to go well (except
this message).
There are 15 times the same repeat in the message an I am running my
simulation on 16 processors.
Can it be that all the processors want to open the same file ?
Do I need to worry about this message ?
Yours sincerely,
Fabien
My input files are :
*************************************************************************
***************************** md.in *****************************
*************************************************************************
100 ps MD production at constant T= 300K & P= 1Atm and coupling = 5..0
&cntrl
imin=0, ntx=7, ntpr=500, ntwr=500, ntwx=500, ntwe=500,
nscm=500,
ntf=2, ntc=2,
ntb=2, ntp=1, tautp=5.0, taup=5.0,
nstlim=50000, t=0.0, dt=0.002,
cut=9.0,
ntt=1,nmropt=1,
irest=1
&end
# Distance restraint
&wt type='DUMPFREQ', istep1=10, &end
&wt type='END', &end
DISANG=dist.900.in
DUMPAVE=dist900_vs_t
and the file DISANG is :
#
# 2 TRP CD2 37 ILE N 10
&rst
iat=36, 599, r1= 0.0, r2 = 9.0, r3 = 9.0, r4 = 999.0,
rk2=50.0, rk3=50.0, ir6=0, ialtd=0,
&end
--
__________________________________________________________________
Fabien Cailliez Tel : 01 58 41 51 63
Laboratoire de Biochimie Théorique e-mail : cailliez.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
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Received on Thu Jan 20 2005 - 10:53:00 PST
