Sir,
I was running the work in batch in a testfile. The error comes as below
during the heating phase:
./test
bad data for namelist object ntc
bad data for namelist object ntr
bad data for namelist object ntr
The input for that heating step are:
*md2.in <
http://md2.in>:*
cgc_gens: 50 ps MD with res on comlex 10 kcal, at const volume
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntb = 1,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 150.00,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1,
nstlim = 25000, dt = 0.002,
ntpr = 500, ntwx = 500, ntwr = 500,
nmropt = 1,
/
&wt
type = 'TEMP0', istep1 = 1, istep2 =25000, value1 = 150.00, value2 =
300.0,
/
&wt
type='END'
/
Group Input for restrained atoms
10.0
RES 1 21
END
END
*md3.in <
http://md3.in>: *
50ps MD with res on complex 5 kcal, at const pressure
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntb = 1,
cut = 10,
ntr =lut 1,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1,
nstlim = 25000, dt = 0.002,
ntpr = 500, ntwx = 500, ntwr = 500,
nmropt = 1,
/
&wt
type = 'TEMP0', istep1 = 1, istep2 =1000, value1 = 300.0, value2 = 300.0,
/
&wt
type = 'TEMP0', istep1 = 1001, istep2 = 25000, value1 = 300.0, value2 =
300.0,
/
&wt
type='END'
/
Group Input for restrained atoms
5.0
RES 1 21
END
END
*md4.in <
http://md4.in>*
50ps MD with res on complex 2.5 kcal constant pressure
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntb = 2, ntp = 1, pres0 = 1.0,
cut = 10,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1,
nstlim = 25000, dt = 0.002,
ntpr = 500, ntwx = 500, ntwr = 1000,
nmropt = 1,
/
&wt
type = 'TEMP0', istep1 = 1, istep2 =25000, value1 = 300.0, value2 =
300.0,
/
&wt
type='END'
/
Group Input for restrained atoms
2.5
RES 1 21
END
END
But the work was not interrupted.
I am attaching herewith, the .out files of these three steps. I didn't see
any error there. I stopped the work at 4.out. so 4.out is an incomplete
file.
Thanking you all
for the immediate response
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Received on Wed May 04 2016 - 05:30:03 PDT
