[AMBER] Problem with packmol-memgen when I try to installing Amber20 in GPU

From: Dr. Gerardo Pérez Hernández <g.perez.dcniuamc.com>
Date: Fri, 26 Mar 2021 05:00:07 -0600

Dear Amber users, I am having trouble installing Amber20 on a computer with
Centos 7 and GPU. The problem lies in packmol-memgen and the Boost library,
initially make install stops when it reaches 94%, after updating the
packages and installing the latest version of cuda the compilation marks
that it reaches 100% and almost at the end it stops because it still has
problems with packmol-memgen and send me a message "-- Fixing Miniconda
script shebangs"

I hope you can give me a suggestion to fix the problem. I annex the last
part of the compilation.

writing packmol_memgen.egg-info/PKG-INFO
writing dependency_links to packmol_memgen.egg-info/dependency_links.txt
writing requirements to packmol_memgen.egg-info/requires.txt
writing top-level names to packmol_memgen.egg-info/top_level.txt
reading manifest file 'packmol_memgen.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
writing manifest file 'packmol_memgen.egg-info/SOURCES.txt'
copying packmol_memgen/lib/memembed/bin/memembed ->
/media/disk2/Amber20/amber20_src/build/AmberTools/src/packmol_memgen/CMakeFiles/python-build/lib/packmol_memgen/lib/memembed/bin
running build_scripts
running install
running install_lib
copying
/media/disk2/Amber20/amber20_src/build/AmberTools/src/packmol_memgen/CMakeFiles/python-build/lib/packmol_memgen/main.py
-> /media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen
copying
/media/disk2/Amber20/amber20_src/build/AmberTools/src/packmol_memgen/CMakeFiles/python-build/lib/packmol_memgen/__init__.py
-> /media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen
copying
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->
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copying
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->
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->
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copying
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copying
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byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/__init__.py
to __init__.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_main.py
to _main.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_tqdm_gui.py
to _tqdm_gui.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_tqdm_notebook.py
to _tqdm_notebook.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_version.py
to _version.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_tqdm.py
to _tqdm.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/_utils.py
to _utils.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/__main__.py
to __main__.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/tests/tests_main.py
to tests_main.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/tests/tests_pandas.py
to tests_pandas.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/tests/tests_tqdm.py
to tests_tqdm.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/tests/tests_version.py
to tests_version.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/tqdm/tests/tests_perf.py
to tests_perf.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/memembed/scripts/pymol_rotate.py
to pymol_rotate.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/memembed/scripts/pymol_membrane_image.py
to pymol_membrane_image.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/charmmlipid2amber/__init__.py
to __init__.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/charmmlipid2amber/charmmlipid2amber.py
to charmmlipid2amber.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/gromacs.py
to gromacs.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/pdbtext.py
to pdbtext.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/rmsd.py
to rmsd.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/__init__.py
to __init__.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/fetch.py
to fetch.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/pymol.py
to pymol.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/spacehash.py
to spacehash.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/pdbatoms.py
to pdbatoms.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/lib/__init__.py
to __init__.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/lib/pyqcprot.py
to pyqcprot.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/lib/docopt.py
to docopt.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/namd.py
to namd.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/trajectory.py
to trajectory.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/data.py
to data.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/_version.py
to _version.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/v3array.py
to v3array.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/volume.py
to volume.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/force.py
to force.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/v3.py
to v3.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/amber.py
to amber.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/util.py
to util.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/protein.py
to protein.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/v3numpy.py
to v3numpy.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/asa.py
to asa.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/simulate.py
to simulate.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/data/color_b.py
to color_b.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/data/make_chi.py
to make_chi.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/amber.py
to amber.cpython-38.pyc
byte-compiling
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/__version__.py
to __version__.cpython-38.pyc
running install_egg_info
removing
'/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen-1.1.0rc0-py3.8.egg-info'
(and everything under it)
Copying packmol_memgen.egg-info to
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen-1.1.0rc0-py3.8.egg-info
running install_scripts
copying
/media/disk2/Amber20/amber20_src/build/AmberTools/src/packmol_memgen/CMakeFiles/python-build/scripts-3.8/packmol-memgen
-> /media/disk2/Amber20/amber20/bin
changing mode of /media/disk2/Amber20/amber20/bin/packmol-memgen to 775
/media/disk2/Amber20/amber20_src/build/CMakeFiles/miniconda/install/lib/python3.8/site-packages/setuptools/dist.py:461:
UserWarning: Normalizing '1.1.0.rc' to '1.1.0rc0'
  warnings.warn(tmpl.format(**locals()))
/media/disk2/Amber20/amber20//lib/python3.8/site-packages/packmol_memgen/lib/pdbremix/pdbtext.py:30:
SyntaxWarning: "is" with a literal. Did you mean "=="?
  if not (c.isdigit() or c is " "):
-- Installing: /media/disk2/Amber20/amber20/bin/memembed
-- Set runtime path of "/media/disk2/Amber20/amber20/bin/memembed" to
"/media/disk2/Amber20/amber20//lib"
-- Installing: /media/disk2/Amber20/amber20/bin/packmol
-- Set runtime path of "/media/disk2/Amber20/amber20/bin/packmol" to
"/media/disk2/Amber20/amber20//lib"
-- Installing: /media/disk2/Amber20/amber20/bin/metatwist
-- Set runtime path of "/media/disk2/Amber20/amber20/bin/metatwist" to
"/media/disk2/Amber20/amber20//lib"
-- Installing: /media/disk2/Amber20/amber20/bin/pmemd
-- Set runtime path of "/media/disk2/Amber20/amber20/bin/pmemd" to
"/media/disk2/Amber20/amber20//lib"
-- Fixing Miniconda script shebangs
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Received on Fri Mar 26 2021 - 04:30:02 PDT
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