Hi,
I've seen this message pop up when trying to run programs compiled
with Intel compilers without properly setting up your environment.
Most Intel installations come with some sort of script you can source
(something like compilervars.sh) to properly set up your environment.
-Dan
On Mon, Jun 18, 2018 at 12:56 AM, Qing Lv <lvqingjiejie.163.com> wrote:
> 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 Wed Jun 20 2018 - 05:30:03 PDT
