Dear AMBER users,
I performed a long md simulation by repeating restarts. But at the 28th segment, the simulation can't be continued because the pmemd can't open the restart file (npt28.rst). Here are some error message:
in .out file:
---
....
&cntrl
imin=0,
ntx=5, irest=1,
ntpr=100, ntwx=1000,ntwr=5000,
dt=0.002,nstlim=1000000, nscm=1000,
cut=9.,dielc=1.0,
ntc=2, ntf=2,
ntb=2,
ntp=1,pres0=1.0,taup=3.0,
ntt=1, tautp=3.0,temp0=300.0,
ioutfm=1
/
| ERROR: Could not read coords from npt28.rst
---------------
When using ambpdb to convert from npt28.rst to npt28.pdb using the command: ambpdb -p mono10.prmtop < npt28.rst > npt28.pdb
errors are:
------------
| New format PARM file being parsed.
| Version = 1.000 Date = 05/19/09 Time = 22:55:51
forrtl: severe (64): input conversion error, unit 5, file stdin
Image PC Routine Line Source
ambpdb 00000000004A593E Unknown Unknown Unknown
ambpdb 00000000004A4B3E Unknown Unknown Unknown
ambpdb 000000000045498A Unknown Unknown Unknown
ambpdb 000000000041E172 Unknown Unknown Unknown
ambpdb 000000000041D9A1 Unknown Unknown Unknown
ambpdb 0000000000439716 Unknown Unknown Unknown
ambpdb 000000000040D194 Unknown Unknown Unknown
ambpdb 00000000004058FD Unknown Unknown Unknown
ambpdb 00000000004034CC Unknown Unknown Unknown
libc.so.6 0000003083C1D8A4 Unknown Unknown Unknown
ambpdb 00000000004033D9 Unknown Unknown Unknown
-----------
Does anyone encounter the similar problems?
Any suggestion is greatly appreciated.
Thanks.
Jeffry
-----------
Dalian Institute of Chemical Physics,
Chinese Academy of Sciences
Dalian, China
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 06 2009 - 12:27:11 PDT
