AMBER: error for performing MD

From: tang kwa <nongtangkwa.yahoo.com>
Date: Fri, 27 Aug 2004 04:51:00 -0700 (PDT)

Dear all,

I am using AMBER8 for performing simulation.I could
not start production run. There is an error message:

[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_5658: p4_error: : 1


Could anyboy give me an advise?

TK


here is my input
--------------------------------
test
 &cntrl
   imin =0, irest =1, ntx=7,
   ntb=2, pres0= 1.0, ntp= 1,
   taup=2.0,
   cut=12.0, ntr=0,
   ntc=2, ntf=2, tol=0.000001,
   tempi = 300.0, temp0 = 300.0,
   ntt = 3, gamma_ln = 1.0,
   nstlim=250000, dt= 0.002, saltcon=0.1,
   ntpr=10, ntwr=10, ntwx=10,
   nmropt=1,

 &wt
   type='DUMPFREQ', istep1=1,

 &end
 &wt
   type='END',

 &end
DISANG=RST
DUMPAVE=chi_vs_t.10
LISTIN=POUT
LISTOUT=POUT

-------RST file------------
# 90 atoms read from pdb file 000.pdb.
# 1 MOL CHIr:(1 MOL C7)-(1 MOL O1)-(2 MOL C7)-(2 MOL
O1) 180.0 180.0
 &rst iat = 23, 1, 68, 46,
       r1 = -60.0, r2 = 0.0, r3 = 0.0, r4 = 60.0,
       rk2 = 10.0, rk3 = 10.0, &end


__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://www.rosswalker.co.uk/adsense_alternatives/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Sep 02 2004 - 01:15:11 PDT
Custom Search