dear amber,
i already compiled and installed the amber6 to my (redhat)linux cluter
using mpich with the help of my friend..(thanx also for ross walker for
your help) but the problem is now when i try to do minimization, it coming
an error msg.. for your information i'm using mpich-1.2.6.. below is the
error msg and the minimization script. i hope u all can help me... thanx
Abd Ghani
It seems that there is no lamd running on the host alpha.
This indicates that the LAM/MPI runtime environment is not operating.
The LAM/MPI runtime environment is necessary for the "mpirun" command.
Please run the "lamboot" command the start the LAM/MPI runtime
environment. See the LAM/MPI documentation for how to invoke
"lamboot" across multiple machines.
cd /home/leow
cat <<eof1> min.in
# minimization in water
&cntrl
imin=1, nmropt=0, ncyc=50, maxcyc=10000,
ntb=1, ntc=2, tol=0.000001, ntr=1,
cut=10.0, ntpr=25,
&end
# Group definition
500
RES 4 37
RES 43
RES 49 150
RES 156 200
RES 206 214
RES 220 235
RES 241 268
RES 274 388
END
END
eof1
mpirun -np 4 /usr/local/amber6/exe/sander -O -i min.in -o min.out -p
tcl.prm -c tcl.xyz -ref tcl.xyz -r tclmin.xyz
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Received on Sun Sep 12 2004 - 12:53:00 PDT
