[AMBER] forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read

From: Katharina Lang <katharina.lang.kit.edu>
Date: Fri, 29 Apr 2011 16:33:02 +0200

Dear Amber community,

 

I have this error message when simulating Lysozyme with pH control:

forrtl: severe (64): input conversion error, unit -5, file Internal
Formatted Read

Image PC Routine Line Source


libintlc.so.5 00007FCCEF27351D Unknown Unknown Unknown

libintlc.so.5 00007FCCEF272025 Unknown Unknown Unknown

libifcoremt.so.5 00007FCCEF4900BC Unknown Unknown Unknown

libifcoremt.so.5 00007FCCEF3FDC1F Unknown Unknown Unknown

libifcoremt.so.5 00007FCCEF3FD381 Unknown Unknown Unknown

libifcoremt.so.5 00007FCCEF42FCC5 Unknown Unknown Unknown

libifcoremt.so.5 00007FCCEF42D80D Unknown Unknown Unknown

sander.MPI 00000000005305AA Unknown Unknown Unknown

sander.MPI 00000000004E571C Unknown Unknown Unknown

sander.MPI 00000000004E3EFB Unknown Unknown Unknown

sander.MPI 000000000044A87C Unknown Unknown Unknown

libc.so.6 00007FCCEED09BC6 Unknown Unknown Unknown

sander.MPI 000000000044A779 Unknown Unknown Unknown

 

Before starting this simulation, I ran a short energy minimization and then
heat up the system to 300K. Both simulations were successful. I checked the
rst-file and there are no ****s in it.

 

I submit the pH control job with “/opt/openmpi/1.5/bin/mpirun
$AMBERHOME/exe/sander.MPI -O -i dyn_pH2.in -o dyn_pH2.out -c dyn.crd -p
prm.top -r dyn_pH2.rst -x dyn_pH2.crd -cpin cp.in -cpout cp.out -cprestrt
cp.rst” and the dyn_pH2.in file is:

 

&cntrl

icnstph = 1,

solvph = 2,

ntcnstph = 5,

dt = 0.002,

cut = 30.0,

 igb = 2,

saltcon = 0.1,

ntb = 0,

nrespa = 1,

ntt = 1,

tempi = 300.0,

temp0 = 300.0,

tautp = 2.0,

ntc = 2,

ntf = 2,

tol = 0.000001,

/

 

I get the same error for different pH values. Do you have any ideas, where I
am going wrong?

 

Best regards,

Katharina Lang

 

Karlsruhe Institute of Technology (KIT)
Institute of Engineering in Life Sciences

 <http://mab.ciw.uni-karlsruhe.de/english/index.php> Section IV:
Biomolecular Separation Engineering

Dipl.-Ing. Katharina Lang

 <http://dict.leo.org/ende?lp=ende&p=5tY9AA&search=Ph> Ph.
<http://dict.leo.org/ende?lp=ende&p=5tY9AA&search=D> D.
<http://dict.leo.org/ende?lp=ende&p=5tY9AA&search=student> student

Email: <mailto:vorname.nachname.kit.edu> katharina.lang.kit.edu
 <http://www.kit.edu/> www.kit.edu

KIT – University of the State of

Baden-Württemberg and National

Laboratory of the Helmholtz Association

 



_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Fri Apr 29 2011 - 08:00:03 PDT
Custom Search