Dear experts,
Hi,I am doing equilibration ,it crashes a few times due to power breakdown.Now
I started again witj the following commands and the following output
comes.what should i do?
please guide me
grompp -f eq.mdp -c em.pdb -p topol.top -o eq.tpr
nohup mdrun -s eq.tpr -o eq.trr-c eq_b4md.gro -g eq.log -e eq.edr &
[2] 17896
[EMAIL PROTECTED]:~/protein> nohup: ignoring input and appending output to
`nohup.out'
tail -15 eq.log
old box[ 2]={ 0.00000e+00, 1.66880e+18, -1.85423e+17}
new box (3x3):
new box[ 0]={-1.85423e+17, 0.00000e+00, 0.00000e+00}
new box[ 1]={ 0.00000e+00, -1.85423e+17, 0.00000e+00}
new box[ 2]={ 0.00000e+00, 1.85423e+18, -1.85423e+17}
-------------------------------------------------------
Program mdrun, VERSION 3.3.1
Source code file: ns.c, line: 265
Fatal error:
Box was shifted at least 10 times. Please see log-file.
-------------------------------------------------------
"BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff)
[2]- Exit 255 nohup mdrun -s eq.tpr -o eq.trr-c eq_b4md.gro -g
eq.log -e eq.edr
[EMAIL PROTECTED]:~/protein> kill
kill: usage: kill [-s sigspec | -n signum | -sigspec] pid | jobspec ... or kill
-l [sigspec]
[EMAIL PROTECTED]:~/protein> tail -15 eq.log
old box[ 2]={ 0.00000e+00, 1.66880e+18, -1.85423e+17}
new box (3x3):
new box[ 0]={-1.85423e+17, 0.00000e+00, 0.00000e+00}
new box[ 1]={ 0.00000e+00, -1.85423e+17, 0.00000e+00}
new box[ 2]={ 0.00000e+00, 1.85423e+18, -1.85423e+17}
-------------------------------------------------------
Program mdrun, VERSION 3.3.1
Source code file: ns.c, line: 265
Fatal error:
Box was shifted at least 10 times. Please see log-file.
-------------------------------------------------------
regards,
Lalbadshah
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