Hi,
My QM/MM NEB job died with this error message:
At line 1656 of file util_md.F
Fortran runtime error: End of record
The NWCHEM version is 6.1 and compiled with gnu version of mvapich2. This was the only error message and I have never seen this in general QM/MM optimizations.
The input I used was:
start sys
memory stack 1000 mb heap 400 mb global 1000 mb
charge -2
md
system sys_ref
msa 51200
end
basis
...
end
dft
- XC b3lyp
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
mult 2
iterations 1000
direct
vectors output sys.movecs
end
qmmm
region mm_solute solvent
maxiter 100 1000
ncycles 10
density espfit
end
set qmmm:neb_path_limits sys_ref_rs.rst sys_ref_ps.rst
set neb:nbeads 10
set neb:stepsize 1.0
set neb:steps 5
task qmmm dft neb
Anyone has any suggestions?
Thank you!
Best,
Yue
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