Dear all,
Could anybody give me an advise? 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
Thank you.
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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Received on Thu Sep 02 2004 - 01:15:13 PDT
