Test Failed… does not support .pth files

If you are doing a setup.py with specific directories

python setup.py install --prefix=/home/user1

If you are getting a PythonPath Error something like this.

TEST FAILED: /home/user1/lib/python3.7/site-packages/ does NOT support .pth files error: bad install directory or PYTHONPATH

You are attempting to install a package to a directory that is not on PYTHONPATH and which Python does not read ".pth" files from. 
The installation directory you specified (via --install-dir, --prefix, or the distutils default setting) was: /home/user1/lib/python3.7/site-packages/

and your PYTHONPATH environment variable currently contains:

You can solve like by putting in your .bashrc.

export PYTHONPATH="${PYTHONPATH}:/home/user1/lib/python3.7/site-packages/"
source ~/.bashrc

Installing SCons-3.1.2 with Intel Python Distribution

What is SCons?

SCons is an Open Source software construction tool—that is, a next-generation build tool. Think of SCons as an improved, cross-platform substitute for the classic Make utility with integrated functionality similar to autoconf/automake and compiler caches such as ccache. In short, SCons is an easier, more reliable and faster way to build software.

For more information, see https://scons.org/

Prerequisites

Python 3 Distribution. For this I used the Intel Python Distribution

Get the Source Code

git clone https://github.com/SCons/scons.git

Setup scons directory and run the setup script

cd $HOME/scons
/usr/local/intel/2020/intelpython3/bin/python setup.py install

Do note that the scons will write a site package at /usr/local/intel/2020/intelpython3/lib/python3.7/site-packages/SCons-3.9.9a993-py3.7.egg . You need to allow the necessary permission

Testing the package

cd /usr/local/scons
python runtest.py SCons/BuilderTests.py
1/1 (100.00%) /usr/local/intel/2020/intelpython3//bin/python SCons/BuilderTests.py
......................................
----------------------------------------------------------------------
Ran 38 tests in 0.096s
OK

References:

  1. SCons: A software construction tool
  2. SCons GitHub Site

 

Turning ksm and ksmtuned off

In this blog, I will write on how to turn off KSM and ksmtuned since I do not need these services and save some unnecessary swapping activities on the disk.

What is KSM?

According to RedHat Site (8.4. KERNEL SAME-PAGE MERGING (KSM)),
Kernel same-page Merging (KSM), used by the KVM hypervisor, allows KVM guests to share identical memory pages. These shared pages are usually common libraries or other identical, high-use data. KSM allows for greater guest density of identical or similar guest operating systems by avoiding memory duplication……

KSM is a Linux feature which uses this concept in reverse. KSM enables the kernel to examine two or more already running programs and compare their memory. If any memory regions or pages are identical, KSM reduces multiple identical memory pages to a single page……

8.4.4 Kernel same-page merging (KSM) has a performance overhead which may be too large for certain environments or host systems. KSM may also introduce side channels that could be potentially used to leak information across guests. If this is a concern, KSM can be disabled on per-guest basis.

Deactivating KSM

# systemctl stop ksmtuned
Stopping ksmtuned:                                         [  OK  ]
# systemctl stop ksm
Stopping ksm:                                              [  OK  ]

To permanently deactivate KSM with the systemctl commands

# systemctl disable ksm
# systemctl disable ksmtuned

When KSM is disabled, any memory pages that were shared prior to deactivating KSM are still shared. To delete all of the PageKSM in the system, use the following command:

# echo 2 >/sys/kernel/mm/ksm/run

After this is performed, the khugepaged daemon can rebuild transparent hugepages on the KVM guest physical memory. Using # echo 0 >/sys/kernel/mm/ksm/run stops KSM, but does not unshare all the previously created KSM pages (this is the same as the # systemctl stop ksmtuned command).

References:

  1. Redhat – 8.4. Kernel Same-Page Merging (KSM)

Checking the Limits an application is imposed during run

If you wish to look at a specific application limits during run, you can do the following

pgrep fortcom
12345

* I used for fortcom, but it could be any application you wish to take a look.

cat /proc/12345/limits
Limit Soft Limit Hard Limit Units
Max cpu time unlimited unlimited seconds
Max file size unlimited unlimited bytes
Max data size unlimited unlimited bytes
Max stack size 8388608 unlimited bytes
Max core file size 0 unlimited bytes
Max resident set unlimited unlimited bytes
Max processes 4096 2190327 processes
Max open files 1024 4096 files
Max locked memory unlimited unlimited bytes
Max address space unlimited unlimited bytes
Max file locks unlimited unlimited locks
Max pending signals 2190327 2190327 signals
Max msgqueue size 819200 819200 bytes
Max nice priority 0 0
Max realtime priority 0 0
Max realtime timeout unlimited unlimited us

* You can take a look that there is no limits to Max locked Memory and Max file locks are unlimited.

Compiling Gromacs-2019.3 with Intel MKL and CUDA

Prerequisites

GCC-6.5 Compilers and associates libraries
m4-1.4.18
mpfr-3.1.4
cmake-3.15.1
gmp-6.1.0
mpc-1.0.3

Intel Compilers and Prerequisites

% source /usr/local/intel/2018u3/bin/compilervars.sh intel64
% source /usr/local/intel/2018u3/impi/2018.3.222/bin64/mpivars.sh intel64
% source /usr/local/intel/2018u3/mkl/bin/mklvars.sh intel64
% source /usr/local/intel/2018u3/parallel_studio_xe_2018/bin/psxevars.sh intel64
% MKLROOT=/usr/local/intel/2018u3/mkl

Create a setup file

% touch gromacs_gpgpu.sh

Put the following into the gromacs_cpu.sh

CC=mpicc CXX=mpicxx cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2019.3_intel18_mkl_cuda10.1 -DREGRESSIONTEST_DOWNLOAD=ON
-DCMAKE_C_FLAGS:STRING="-cc=icc -O3 -xHost -ip"
-DCMAKE_CXX_FLAGS:STRING="-cxx=icpc -O3 -xHost -ip -I/usr/local/intel/2018u3/compilers_and_libraries_2018.3.222/linux/mpi/intel64/include/" 
-DGMX_GPU=on 
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-10.1
-DCMAKE_BUILD_TYPE=Release
-DCUDA_HOST_COMPILER:FILEPATH=/usr/local/intel/2018u3/compilers_and_libraries_2018.3.222/linux/bin/intel64/icpc
% ./gromacs_gpgpu.sh
% make
% make install

Testing and Verification

$ source /your/installation/prefix/here/bin/GMXRC
./gmxtest.pl all -np 2

Compiling Gromacs-2019.3 with Intel 2018 and MKL

Prerequisites

GCC-6.5 Compilers and associates libraries
m4-1.4.18
mpfr-3.1.4
cmake-3.15.1
gmp-6.1.0
mpc-1.0.3

Intel Compilers and Prerequisites

source /usr/local/intel/2018u3/bin/compilervars.sh intel64
source /usr/local/intel/2018u3/impi/2018.3.222/bin64/mpivars.sh intel64
source /usr/local/intel/2018u3/mkl/bin/mklvars.sh intel64
source /usr/local/intel/2018u3/parallel_studio_xe_2018/bin/psxevars.sh intel64
MKLROOT=/usr/local/intel/2018u3/mkl

Create a setup file

touch gromacs_cpu.sh

Put the following into the gromacs_cpu.sh

CC=mpicc CXX=mpicxx cmake .. -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
-DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-2019.3_intel18_mkl 
-DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_FLAGS:STRING="-cc=icc -O3 -xHost -ip" 
-DCMAKE_CXX_FLAGS:STRING="-cxx=icpc -O3 -xHost -ip" -DGMX_GPU=off -DCMAKE_BUILD_TYPE=Release
./gromacs_cpu.sh
make
make install

Testing and Verification

$ source /your/installation/prefix/here/bin/GMXRC
./gmxtest.pl all -np 2

Compiling OpenMPI-3.1.6 with GCC-6.5

We assumed that you have installed GNU 6.5 and isl-0.15

Download the latest OpenMPI 3.1.6 package from OpenMPI site

% ./configure --prefix=/usr/local/gnu/openmpi-3.1.6 --enable-orterun-prefix-by-default --enable-mpi-cxx --enable-openib-rdmacm-ibaddr --enable-mca-no-build=btl-uct

–enable-orterun-prefix-by-default (Configure OMPI –enable-orterun-prefix-by-default and so that you do not need to add the prefix option)
–enable-openib-rdmacm-ibaddr (To enable routing over IB)
–enable-mpi-cxx (C++ bindings are no more built by default)
–enable-mca-no-build=btl-uct (ecent OpenMPI versions contain a BTL component called ‘uct’, which can cause data corruption when enabled, due to conflict on malloc hooks between OPAL and UCM.)

% make all install | tee install.log

References:

  1. Intel Community – Caught Signal 11 (Segmentation Fault: Does not mapped to object at)
  2. Open MPI + Scalasca :Can not run mpirun command with option –prefix?