Dear amber users,
I have run the script of simulation and i got the message below. Can anybody help about this problem, because i cannot continue my simulation without the inpcrd file.
>At line 2329 of file _ew_setup.f (unit = 9, file = 'md81a.rst')
Fortran runtime error: Bad value during floating point read
Unit 30 Error on OPEN: md82.rst
Unit 30 Error on OPEN: md83.rst
Unit 30 Error on OPEN: md84.rst
Unit 30 Error on OPEN: md85.rst
-the output file shows:
>Amber 11 SANDER 2010
-------------------------------------------------------
| Run on 09/14/2011 at 11:09:38
[-O]verwriting output
File Assignments:
| MDIN: md27.in
| MDOUT: md82.out
|INPCRD: md81a.rst
| PARM: 1L2Y_3.prmtop
|RESTRT: md82.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: md82.mdcrd
|MDINFO: mdinfo
| MTMD: mtmd
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
production stage: 1000ps
&cntrl
imin = 0,
irest = 1,
ntx = 5,
ntpr = 100,
ntwx = 100,
ntwr = 100,
ntr = 0,
nstlim = 500000,
dt = 0.002,
ntt = 1,
tautp = 1.0,
tempi = 300.0,
temp0 = 300.0,
ntb = 2,
ntp = 1,
pres0 = 1.0,
taup = 1.0,
ntc = 2,
ntf = 2,
cut = 8
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
Thank you.
-Fatahiya
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Received on Wed Sep 14 2011 - 17:30:02 PDT
