Hello,
When I'm running jobs, I keep getting this error: "int2e_buf_read:premature end of file". I'm not sure what I need to change in the script. I appreciate your help!
Here is the input:
title "QMMM Simulation of cf3so3-"
start cf3so3-qmmm
charge 2
memory total 8000 stack 1000 heap 6000 global 1000 mb
prepare
source CF3SO3-.pdb
new_top new_seq
new_rst
modify segment 1 quantum
envelope 0.1
center
orient
solvate box 2.5
counter 2 Cl
update lists
ignore
write cf3so3-qmmm_ref.rst
write cf3so3-qmmm_ref.pdb
end
task prepare
md
system cf3so3-qmmm_ref
isotherm 300
print step 100 stat 100
record rest 1000 keep coord 100
end
basis
Ce library "Stuttgart RSC 1997 ECP"
O library 6-31+g*
H library 6-31+g*
S library 6-31+g*
F library 6-31+g*
C library 6-31+g*
Cl library 6-31+g*
end
ecp
ce library "Stuttgart RSC 1997 ECP"
end
dft
xc b3lyp
mult 2
maxiter 3000
convergence energy 1e-5
end
qmmm
region all
density espfit
end
task qmmm dft energy
task qmmm dft dynamics
analysis
system cf3so3-qmmm_ref
file ./cf3so3-qmmm_ref.trj
copy out.xyz
end
task analysis
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