QMMM NEB job died

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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
  1. 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

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Could you send us a reproducible case so we can track the error?

Marat

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Thanks for the reply. The problem disappears after re-compiling the program.


Quote:Marat Jun 19th 5:12 pm
Could you send us a reproducible case so we can track the error?

Marat


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