Dear Amber users,
I am trying to continue my simulation. Previously i have run it upto 7ns and
now I am continuing it to 20 ns. While running sander, I got following error
in the output file.
*
peek_ewald_inpcrd: SHOULD NOT BE HERE*
I checked my input .rst file by generating the pdb file and it seems fine.
Here I am pasting the output file. Please have a look into this and suggest
me where I am wrong..
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 09/21/2011 at 11:14:59
[-O]verwriting output
File Assignments:
| MDIN: prod7.in
| MDOUT: prod7.out
|INPCRD: prod6.rst
| PARM: complex.prmtop
|RESTRT: prod7.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: prod7.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
Heating the system linearly with weak restraints
&cntrl
imin = 0,
irest = 1,
ntx = 7,
ntb = 2,
ntp = 1,
cut = 10,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
taup = 2,
ig = 33428,
gamma_ln = 1.0,
nstlim = 1431000, dt = 0.002
ntpr = 1000, ntwx = 1000, ntwr = 5000
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
peek_ewald_inpcrd: SHOULD NOT BE HERE
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Received on Tue Sep 20 2011 - 23:30:02 PDT
