[AMBER] Problems in running MMPBSA.py: undefined symbol: __libm_feature_flag

From: Qing Lv <lvqingjiejie.163.com>
Date: Mon, 18 Jun 2018 12:56:07 +0800 (CST)

Hi Colleagues,

I am trying to run MMPBSA.py in Amber 18, according to this tutorial:
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>
  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
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?

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Received on Sun Jun 17 2018 - 22:00:01 PDT
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