Dear All,
I have been doing a long simulation. On the 47th ns. the simulation just
stopped. I have a .rst file (md34.rst), but cannot continue on the
simulation. The error I am getting is the following:
forrtl: severe (64): input conversion error, unit 9, file
/home/yildirim/igigicic_expl_icfe0_continued/md34.rst.old
Image PC Routine Line Source
sander.a8.paralle 081D62D6 Unknown Unknown Unknown
sander.a8.paralle 081D49A9 Unknown Unknown Unknown
sander.a8.paralle 081B5E41 Unknown Unknown Unknown
sander.a8.paralle 081806EE Unknown Unknown Unknown
sander.a8.paralle 0818041E Unknown Unknown Unknown
sander.a8.paralle 081949D2 Unknown Unknown Unknown
sander.a8.paralle 080DCACE Unknown Unknown Unknown
sander.a8.paralle 080DC6F1 Unknown Unknown Unknown
sander.a8.paralle 080ABF01 Unknown Unknown Unknown
sander.a8.paralle 080777BF Unknown Unknown Unknown
sander.a8.paralle 080772D2 Unknown Unknown Unknown
sander.a8.paralle 0804B365 Unknown Unknown Unknown
libc.so.6 557C5500 Unknown Unknown Unknown
sander.a8.paralle 0804B291 Unknown Unknown Unknown
I cannot even create a .pdb file from this .rst file. I used the last
.mdcrd (md33.mdcrd) to get the last .rst file from this trajectory file
(md34.rst.new). I CAN use this file to create a .pdb file, but it wont
work to continue the simulation. The md.in file I am using in the
simulations is the following:
-------------------- md.in --------------------
1 ns simulation
&cntrl
imin=0,
ntx=5,irest=1,
ntpr=250,ntwr=1000,ntwx=2500,
ntc=2,ntf=2,ntb=1,cut=10,
igb=0,
ntr=0,
nstlim=1000000,dt=0.001,nscm=5000,nrespa=2,
ntt=3,gamma_ln=1,tempi=300,temp0=300,ig=666,
ntp=0,taup=2.0,pres0=1
/
-----------------------------------------------
Is this error related to AMBER, or Intel FCC? I will greatly appreciate if
someone can help me on this. Thanks.
Best,
PS: I tried to attach the prmtop/inpcrd files, but the email bounced back.
I put the files to the following place:
http://www.pas.rochester.edu/~yildirim/amber
--
Ilyas Yildirim
---------------------------------------------------------------
- Department of Chemisty - -
- University of Rochester - -
- Hutchison Hall, # B10 - -
- Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) -
- http://www.pas.rochester.edu/~yildirim/ -
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Received on Wed Sep 13 2006 - 06:07:18 PDT
