AMBER Archive (2005)

Subject: Re: AMBER: Unexpected stop of Sander run

From: Grzegorz Jezierski (jezierski_at_theochem.tu-muenchen.de)
Date: Mon May 23 2005 - 02:14:54 CDT


Included the input files, and shell script. First go Energy Minimization
files, the others two are MD files.
Grzegorz

::::::::::::::
em.sh
::::::::::::::
#!/bin/csh
#
#
mpirun -np 1 $AMBERHOME/exe/sander -O \
 -i test_em.inp -o test_em.out \
 -p dGG.top -c dGG.crd \
 -r test_em.rst -e test_em.ene

::::::::::::::
test_em.inp
::::::::::::::
# EM test
#
 &cntrl
      imin=1, cut=8.,
      scnb=2.0, scee=1.2, idiel=1,
      maxcyc=5000, ntmin=0,
        ntb=0,
 &end

===============================
::::::::::::::
test.sh
::::::::::::::
#!/bin/csh
#
mpirun -np 1 $AMBERHOME/exe/sander -O \
 -i test1.inp -o test1.out \
 -p parm-triarg.top -c parm-triarg.crd \
 -r test1.rst -e test1.ene \
 -x test1.xyz -v test1.vel
::::::::::::::
test1.inp
::::::::::::::
# MD test
#
#
 &cntrl
 timlim=999999., imin=0, nmropt=1,
 irest=0, init=3,
 ntwx=200, ntwv=200, ntwe=200,
 ntwxm=0, ntwvm=0, ntwem=0,
 ntf=2, ntb=0, idiel=1,
 cut=8., scnb=2.0, scee=1.2,
 dt=0.002, nrun=1, nstlim=1000,
 ntt=1,
 ntc=2,
 ntp=0,
 &end

 &wt type='TEMP0', istep1=0, istep2=1000, value1=0., value2=50., &end
 &wt type='END' &end

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