AMBER Archive (2004)

Subject: AMBER: error for performing MD

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Fri Aug 27 2004 - 06:51:00 CDT

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

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