Hi Colleagues,
I am trying to run MMPBSA.py in Amber 18, according to this tutorial:
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section4.htm
And the input files were also downloaded from this webpage.
When I ran MMPBSA.py (or MPI version), I got such error messages:
/home/amber18/bin/mmpbsa_py_energy: symbol lookup error: /home/amber18/bin/mmpbsa_py_energy: undefined symbol: __libm_feature_flag
File "/home/amber18/bin/MMPBSA.py", line 100, in <module>
app.run_mmpbsa()
File "/home/amber18/lib/python2.7/site-packages/MMPBSA_mods/main.py", line 218, in run_mmpbsa
self.calc_list.run(rank, self.stdout)
File "/home/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 82, in run
calc.run(rank, stdout=stdout, stderr=stderr)
File "/home/amber18/lib/python2.7/site-packages/MMPBSA_mods/calculation.py", line 157, in run
self.prmtop))
CalcError: /home/amber18/bin/mmpbsa_py_energy failed with prmtop ras-raf.prmtop!
Exiting. All files have been retained.
I did a google search but cannot find useful solutions. Anyone could help?
Thanks,
Qing
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Received on Sun Jun 17 2018 - 22:00:01 PDT
