Hi All,
On a 2X C2050 system a kCalculateMolecularVirial error terminates my md run when I execute the below run file looping it by 100 using the following mdcont.in file:
mdcont.in file:
# constant pressure dynamics 10ps
&cntrl
imin = 0,
ntx = 7, irest = 1,
ntt = 1, temp0 = 288.0, tautp = 2.0,
ntwr = 500, ntwx = 500, ntwv = 500,
ntc = 2, tol = 0.00001,
cut = 10.0,
ntpr = 500,
ntb = 2,
ntp = 1,
nstlim = 100000,
&end
run file:
#!/bin/bash
COUNT=0
until [ $COUNT -gt $1 ]; do
let NJOB=COUNT+1
let LJOB=COUNT
mpirun -np 2 pmemd.cuda.MPI -O -i mdcont.in -o md$NJOB.out -c md$LJOB.restrt -p input.prmtop -r md$NJOB.restrt -x md$NJOB.mdcrd -v md$NJOB.mdvel -ref md$LJOB.restrt
let COUNT=COUNT+1
done
Any ideas why this may be happening? Someone suggested a bugfix.9 issue.
Kind regards,
Andre
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Received on Sun Dec 19 2010 - 04:00:03 PST
