Tutorial setup
If you have not done the prior sections, you’ll need to set Spack up like this:
git clone https://github.com/spack/spack
. spack/share/spack/setup-env.sh
spack tutorial
See the Basic Installation Tutorial for full details on setup. For more
help join us in the #tutorial channel on Slack – get an
invitation at spackpm.herokuapp.com
Module Files Tutorial¶
This tutorial illustrates how Spack can be used to generate module files for the software that has been installed. Both hierarchical and non-hierarchical deployments will be discussed in details and we will show how to customize the content and naming of each module file.
At the end of the tutorial readers should have a clear understanding of:
- What module files are and how they are used on HPC clusters
- How Spack generates module files for the software it installs
- Which Spack commands can be used to manage module files
- How module files generated by Spack can be customized
and be confident that Spack can deal with all of the common use cases that occur when maintaining software installations on HPC clusters.
Setup for the Tutorial¶
To prepare for this tutorial we are going to install a small but representative set of software that includes different configurations of the same packages and some external packages. To keep the installations manageable, let’s start by uninstalling everything from earlier in the tutorial:
$ spack uninstall -ay
Build a module tool¶
The first thing that we need is the module tool itself. In the tutorial we will use
lmod because it can work with both hierarchical and non-hierarchical layouts.
$ spack install lmod
Once the module tool is installed we need to have it available in the
current shell. Installation directories in Spack’s store are definitely not easy
to remember, but they can be retrieved with the spack location command:
$ . $(spack location -i lmod)/lmod/lmod/init/bash
Now we can re-source the setup file and Spack modules will be put in our module path.
$ . share/spack/setup-env.sh
Add a new compiler¶
The second step is to build a recent compiler. On first use, Spack
scans the environment and automatically locates the compiler(s)
already available on the system. For this tutorial, however, we want
to use gcc@8.4.0.
$ spack install gcc@8.4.0
You can get this in your environment using spack load gcc@8.4.0:
$ spack load gcc@8.4.0
$ which gcc
/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gcc
Now, gcc is in your PATH. You can add it to the list of
compilers with spack compiler add:
$ spack compiler add
==> Added 1 new compiler to /home/spack/.spack/linux/compilers.yaml
gcc@8.4.0
==> Compilers are defined in the following files:
/home/spack/.spack/linux/compilers.yaml
To check which compilers are available you can use spack compiler list:
$ spack compiler list
==> Available compilers
-- clang ubuntu18.04-x86_64 -------------------------------------
clang@7.0.0
-- gcc ubuntu18.04-x86_64 ---------------------------------------
gcc@8.4.0 gcc@7.5.0 gcc@6.5.0
Finally, when you confirmed gcc@8.4.0 is properly registered, clean the environment
with spack unload:
$ spack unload --all
Build the software that will be used in the tutorial¶
Finally, we will use Spack to install the packages used in the examples:
$ spack install netlib-scalapack ^openmpi ^openblas
$ spack install netlib-scalapack ^mpich ^openblas
$ spack install netlib-scalapack ^openmpi ^netlib-lapack
$ spack install netlib-scalapack ^mpich ^netlib-lapack
$ spack install py-scipy ^openblas
What are Module Files?¶
Module files are an easy way to modify your environment in a controlled
manner during a shell session. In general, they contain the information
needed to run an application or use a library. The module command is
used to interpret and execute module files. For example, module show
tells you what a module will do when loaded:
$ module show zlib-1.2.12-gcc-8.4.0-rlo3go7
----------------------------------------------------------------------------------------------------------------------------------------------------------
/home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/zlib-1.2.12-gcc-8.4.0-rlo3go7:
----------------------------------------------------------------------------------------------------------------------------------------------------------
whatis("A free, general-purpose, legally unencumbered lossless data-compression library.")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/zlib-1.2.12-rlo3go7mpfwicumepslj4pth7z4t3a46/lib")
prepend_path("MANPATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/zlib-1.2.12-rlo3go7mpfwicumepslj4pth7z4t3a46/share/man")
prepend_path("PKG_CONFIG_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/zlib-1.2.12-rlo3go7mpfwicumepslj4pth7z4t3a46/lib/pkgconfig")
prepend_path("CMAKE_PREFIX_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/zlib-1.2.12-rlo3go7mpfwicumepslj4pth7z4t3a46/")
help([[A free, general-purpose, legally unencumbered lossless data-compression
library.
]])
$ echo $LD_LIBRARY_PATH
module load will execute all of the changes shown above:
$ module load zlib-1.2.12-gcc-8.4.0-rlo3go7
$ echo $LD_LIBRARY_PATH
/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/zlib-1.2.12-rlo3go7mpfwicumepslj4pth7z4t3a46/lib
and to undo the modifications, you can use module unload:
$ module unload zlib
$ echo $LD_LIBRARY_PATH
$
Module Systems¶
There are two main module systems used in HPC, both installable by Spack.
In this tutorial we will be working with lmod and be showing examples
with both Tcl and Lua.
Environment Modules¶
This is the original modules tool. It can be installed with Spack using the following command:
$ spack install environment-modules
It was first coded in C in the early 1990s and was later rewritten entirely in Tcl. Long stagnant, the project has been revived in the past few years by Xavier Delaruelle at CEA, and it is now very actively developed. For further details we refer to its documentation.
Lmod¶
Lmod is a module system written in Lua, originally created at the “Texas Advanced Computing Center” (TACC) by Robert McLay. You can get it with:
$ spack install lmod
as shown in the Setup for the Tutorial section. It is a drop-in replacement for Environment Modules, and it works with both Tcl and Lua module files. It is fully compatible with Environment Modules, but it also has many distinguishing features of its own. The main one is the module hierarchy, which simplifies the module UI by only showing modules built with the currently loaded compiler and/or MPI. There are also some unique safety features.
How does Spack generate module files?¶
Before we dive into the hands-on sections it’s worth explaining how module files are generated by Spack. The following diagram provides a high-level view of the process:
Modules in Spack are generated using configuration files (config.yaml
and modules.yaml), information from Spack’s package recipes, and
Jinja2 templates. Spack comes with Jinja2, an external template engine, so you
do not need to install it yourself.
Modules vs spack load¶
You may have noticed that we used spack load in the
Setup for the Tutorial section above. This is a
built-in mechanism of Spack’s – it’s designed so that users on a cluster
or a laptop can quickly get a package into their path, and it understands
Spack’s spec syntax. It does not require modules, as Spack needs to
work regardless of whether modules are set up on the system.
As you might expect, you can see what is loaded via spack load using
spack find:
$ spack find --loaded
==> 21 loaded packages
-- linux-ubuntu18.04-x86_64 / gcc@7.5.0 -------------------------
autoconf@2.69 bzip2@1.0.8 gcc@8.4.0 libiconv@1.16 m4@1.4.19 ncurses@6.2 readline@8.1
automake@1.16.5 diffutils@3.8 gdbm@1.19 libsigsegv@2.13 mpc@1.1.0 perl@5.34.1 texinfo@6.5
berkeley-db@18.1.40 gawk@5.1.1 gmp@6.2.1 libtool@2.4.7 mpfr@3.1.6 pkgconf@1.8.0 zlib@1.2.12
Because Spack is designed to be run on HPC systems, it also generates a module file for every installed package. This allows users unfamiliar with Spack’s interface to see things through the module system they’re used to. To see this, try:
$ module avail
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
autoconf-2.69-gcc-7.5.0-hlj3ujm libiconv-1.16-gcc-7.5.0-dr56jt4 ncurses-6.2-gcc-7.5.0-frwzsc4
automake-1.16.5-gcc-7.5.0-6vk5ehd libsigsegv-2.13-gcc-7.5.0-ubezeyc openssl-1.1.1o-gcc-7.5.0-hqlqpsn
berkeley-db-18.1.40-gcc-7.5.0-q6tqmmm libtool-2.4.7-gcc-7.5.0-7fhdrxx perl-5.34.1-gcc-7.5.0-pn5mtes
bzip2-1.0.8-gcc-7.5.0-cyn2yam lmod-8.7.2-gcc-7.5.0-meewols pkgconf-1.8.0-gcc-7.5.0-i5po27g
curl-7.83.0-gcc-7.5.0-7fafhiv lua-5.3.5-gcc-7.5.0-w26r5kv readline-8.1-gcc-7.5.0-ls6erxw
diffutils-3.8-gcc-7.5.0-k22pe4r lua-luafilesystem-1_8_0-gcc-7.5.0-hgwsbzx tcl-8.6.12-gcc-7.5.0-6m3sqvr
gawk-5.1.1-gcc-7.5.0-ejl2btv lua-luaposix-35.0-gcc-7.5.0-kkrcozh texinfo-6.5-gcc-7.5.0-ot5b2ak
gcc-8.4.0-gcc-7.5.0-pufwwwg m4-1.4.19-gcc-7.5.0-uadbn2a unzip-6.0-gcc-7.5.0-qos6nfh
gdbm-1.19-gcc-7.5.0-xub4jsy mpc-1.1.0-gcc-7.5.0-lmcyfxq zlib-1.2.12-gcc-7.5.0-fntvsj6
gmp-6.2.1-gcc-7.5.0-lf7yoxu mpfr-3.1.6-gcc-7.5.0-vmql5cb
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
You can module load any of these. By default, Spack generates modules
named by package-version-compiler-version-hash, which is a bit hard
to read. We’ll show you how to customize this in the following sections.
Non-hierarchical Module Files¶
If you arrived to this point you should have an environment that looks similar to:
$ module avail
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
autoconf-2.69-gcc-7.5.0-hlj3ujm libsigsegv-2.13-gcc-7.5.0-ubezeyc pigz-2.7-gcc-8.4.0-4ocehhg
autoconf-2.69-gcc-8.4.0-vtvkpes libsigsegv-2.13-gcc-8.4.0-uqf72xt pkgconf-1.8.0-gcc-7.5.0-i5po27g
automake-1.16.5-gcc-7.5.0-6vk5ehd libtool-2.4.7-gcc-7.5.0-7fhdrxx pkgconf-1.8.0-gcc-8.4.0-ymaijtn
automake-1.16.5-gcc-8.4.0-62t26ck libtool-2.4.7-gcc-8.4.0-r4hwigw pmix-4.1.2-gcc-8.4.0-6ufltz3
berkeley-db-18.1.40-gcc-7.5.0-q6tqmmm libxml2-2.9.13-gcc-8.4.0-ycmb6ld py-beniget-0.4.1-gcc-8.4.0-zolqn3v
berkeley-db-18.1.40-gcc-8.4.0-johvuo3 lmod-8.7.2-gcc-7.5.0-meewols py-cython-0.29.30-gcc-8.4.0-zwkgtqx
bzip2-1.0.8-gcc-7.5.0-cyn2yam lua-5.3.5-gcc-7.5.0-w26r5kv py-gast-0.5.3-gcc-8.4.0-5zmfno5
bzip2-1.0.8-gcc-8.4.0-jd4qgnl lua-luafilesystem-1_8_0-gcc-7.5.0-hgwsbzx py-numpy-1.22.4-gcc-8.4.0-7wyqab4
cmake-3.23.1-gcc-8.4.0-ag23oxs lua-luaposix-35.0-gcc-7.5.0-kkrcozh py-pip-21.3.1-gcc-8.4.0-hcixple
curl-7.83.0-gcc-7.5.0-7fafhiv m4-1.4.19-gcc-7.5.0-uadbn2a py-ply-3.11-gcc-8.4.0-a6oqnnp
diffutils-3.8-gcc-7.5.0-k22pe4r m4-1.4.19-gcc-8.4.0-cv6tp6u py-pybind11-2.8.1-gcc-8.4.0-v2ltwp2
diffutils-3.8-gcc-8.4.0-3lphb6j mpc-1.1.0-gcc-7.5.0-lmcyfxq py-pythran-0.11.0-gcc-8.4.0-uy2pjua
expat-2.4.8-gcc-8.4.0-gdftkwk mpfr-3.1.6-gcc-7.5.0-vmql5cb py-scipy-1.8.1-gcc-8.4.0-bk4orou
findutils-4.9.0-gcc-8.4.0-hxs6igk mpich-4.0.2-gcc-8.4.0-6vy27u3 py-setuptools-59.4.0-gcc-8.4.0-wovl75y
gawk-5.1.1-gcc-7.5.0-ejl2btv ncurses-6.2-gcc-7.5.0-frwzsc4 py-wheel-0.37.0-gcc-8.4.0-6p3qaxv
gcc-8.4.0-gcc-7.5.0-pufwwwg ncurses-6.2-gcc-8.4.0-o3zj6m3 python-3.9.12-gcc-8.4.0-bxqohdj
gdbm-1.19-gcc-7.5.0-xub4jsy netlib-lapack-3.10.1-gcc-8.4.0-tvolw2r readline-8.1-gcc-7.5.0-ls6erxw
gdbm-1.19-gcc-8.4.0-eyzftkv netlib-scalapack-2.2.0-gcc-8.4.0-2wlv7e4 readline-8.1-gcc-8.4.0-lety7xd
gettext-0.21-gcc-8.4.0-yxcscic netlib-scalapack-2.2.0-gcc-8.4.0-ck7ppoo sqlite-3.38.5-gcc-8.4.0-fs4yqym
gmp-6.2.1-gcc-7.5.0-lf7yoxu netlib-scalapack-2.2.0-gcc-8.4.0-tacocwd tar-1.34-gcc-8.4.0-auxqpps
hwloc-2.7.1-gcc-8.4.0-27dpmmo netlib-scalapack-2.2.0-gcc-8.4.0-yxm6ejy tcl-8.6.12-gcc-7.5.0-6m3sqvr
libbsd-0.11.5-gcc-8.4.0-v2foqu3 ninja-1.10.2-gcc-8.4.0-3igl6tj texinfo-6.5-gcc-7.5.0-ot5b2ak
libedit-3.1-20210216-gcc-8.4.0-riidlo4 numactl-2.0.14-gcc-8.4.0-a3lmunk unzip-6.0-gcc-7.5.0-qos6nfh
libevent-2.1.12-gcc-8.4.0-vhrgro6 openblas-0.3.20-gcc-8.4.0-ew72qgy util-linux-uuid-2.37.4-gcc-8.4.0-sgf54vj
libfabric-1.14.1-gcc-8.4.0-sbpqoci openmpi-4.1.3-gcc-8.4.0-c4md4py util-macros-1.19.3-gcc-8.4.0-kf4wzxd
libffi-3.4.2-gcc-8.4.0-qqvp57p openssh-9.0p1-gcc-8.4.0-2nsdyqm xz-5.2.5-gcc-8.4.0-zukecls
libiconv-1.16-gcc-7.5.0-dr56jt4 openssl-1.1.1o-gcc-7.5.0-hqlqpsn yaksa-0.2-gcc-8.4.0-vx5fw3m
libiconv-1.16-gcc-8.4.0-nbhph73 openssl-1.1.1o-gcc-8.4.0-bj2jnt7 zlib-1.2.12-gcc-7.5.0-fntvsj6
libmd-1.0.4-gcc-8.4.0-xr5qbzs perl-5.34.1-gcc-7.5.0-pn5mtes zlib-1.2.12-gcc-8.4.0-rlo3go7
libpciaccess-0.16-gcc-8.4.0-4omfqev perl-5.34.1-gcc-8.4.0-yycipnr zstd-1.5.2-gcc-8.4.0-cdbbbci
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
The non-hierarchical module files that have been generated so far follow
Spack’s default rules for module generation.
Taking a look at the gcc module you’ll see, for example:
$ module show gcc-8.4.0-gcc-7.5.0-pufwwwg
----------------------------------------------------------------------------------------------------------------------------------------------------------
/home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/gcc-8.4.0-gcc-7.5.0-pufwwwg:
----------------------------------------------------------------------------------------------------------------------------------------------------------
whatis("The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Ada, and Go, as well as libraries for these languages.")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib64")
prepend_path("PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin")
prepend_path("MANPATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/share/man")
prepend_path("CMAKE_PREFIX_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/")
setenv("CC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gcc")
setenv("CXX","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/g++")
setenv("FC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
setenv("F77","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
help([[The GNU Compiler Collection includes front ends for C, C++, Objective-C,
Fortran, Ada, and Go, as well as libraries for these languages.
]])
As expected, a few environment variables representing paths will be modified by the module file according to the default prefix inspection rules.
Filter unwanted modifications to the environment¶
Now consider the case that your site has decided that CC,
CXX, FC and F77 modifications should not be
present in module files. What you can do to abide by the rules is to
create a configuration file ${SPACK_ROOT}/etc/spack/modules.yaml with
the following content:
modules:
default:
tcl:
all:
filter:
environment_blacklist:
- "CC"
- "CXX"
- "FC"
- "F77"
Next you should regenerate all the module files:
$ spack module tcl refresh
y
==> You are about to regenerate tcl module files for:
-- linux-ubuntu18.04-x86_64 / gcc@7.5.0 -------------------------
hlj3ujm autoconf@2.69
6vk5ehd automake@1.16.5
q6tqmmm berkeley-db@18.1.40
cyn2yam bzip2@1.0.8
7fafhiv curl@7.83.0
k22pe4r diffutils@3.8
ejl2btv gawk@5.1.1
pufwwwg gcc@8.4.0
xub4jsy gdbm@1.19
lf7yoxu gmp@6.2.1
dr56jt4 libiconv@1.16
ubezeyc libsigsegv@2.13
7fhdrxx libtool@2.4.7
meewols lmod@8.7.2
w26r5kv lua@5.3.5
hgwsbzx lua-luafilesystem@1_8_0
kkrcozh lua-luaposix@35.0
uadbn2a m4@1.4.19
lmcyfxq mpc@1.1.0
vmql5cb mpfr@3.1.6
frwzsc4 ncurses@6.2
hqlqpsn openssl@1.1.1o
pn5mtes perl@5.34.1
i5po27g pkgconf@1.8.0
ls6erxw readline@8.1
6m3sqvr tcl@8.6.12
ot5b2ak texinfo@6.5
qos6nfh unzip@6.0
fntvsj6 zlib@1.2.12
-- linux-ubuntu18.04-x86_64 / gcc@8.4.0 -------------------------
vtvkpes autoconf@2.69
62t26ck automake@1.16.5
johvuo3 berkeley-db@18.1.40
jd4qgnl bzip2@1.0.8
ag23oxs cmake@3.23.1
3lphb6j diffutils@3.8
gdftkwk expat@2.4.8
hxs6igk findutils@4.9.0
eyzftkv gdbm@1.19
yxcscic gettext@0.21
27dpmmo hwloc@2.7.1
v2foqu3 libbsd@0.11.5
riidlo4 libedit@3.1-20210216
vhrgro6 libevent@2.1.12
sbpqoci libfabric@1.14.1
qqvp57p libffi@3.4.2
nbhph73 libiconv@1.16
xr5qbzs libmd@1.0.4
4omfqev libpciaccess@0.16
uqf72xt libsigsegv@2.13
r4hwigw libtool@2.4.7
ycmb6ld libxml2@2.9.13
cv6tp6u m4@1.4.19
6vy27u3 mpich@4.0.2
o3zj6m3 ncurses@6.2
tvolw2r netlib-lapack@3.10.1
ck7ppoo netlib-scalapack@2.2.0
tacocwd netlib-scalapack@2.2.0
yxm6ejy netlib-scalapack@2.2.0
2wlv7e4 netlib-scalapack@2.2.0
3igl6tj ninja@1.10.2
a3lmunk numactl@2.0.14
ew72qgy openblas@0.3.20
c4md4py openmpi@4.1.3
2nsdyqm openssh@9.0p1
bj2jnt7 openssl@1.1.1o
yycipnr perl@5.34.1
4ocehhg pigz@2.7
ymaijtn pkgconf@1.8.0
6ufltz3 pmix@4.1.2
zolqn3v py-beniget@0.4.1
zwkgtqx py-cython@0.29.30
5zmfno5 py-gast@0.5.3
7wyqab4 py-numpy@1.22.4
hcixple py-pip@21.3.1
a6oqnnp py-ply@3.11
v2ltwp2 py-pybind11@2.8.1
uy2pjua py-pythran@0.11.0
bk4orou py-scipy@1.8.1
wovl75y py-setuptools@59.4.0
6p3qaxv py-wheel@0.37.0
bxqohdj python@3.9.12
lety7xd readline@8.1
fs4yqym sqlite@3.38.5
auxqpps tar@1.34
sgf54vj util-linux-uuid@2.37.4
kf4wzxd util-macros@1.19.3
zukecls xz@5.2.5
vx5fw3m yaksa@0.2
rlo3go7 zlib@1.2.12
cdbbbci zstd@1.5.2
==> Do you want to proceed? [y/n] ==> Regenerating tcl module files
If you take a look now at the module for gcc you’ll see that the unwanted
paths have disappeared:
$ module show gcc-8.4.0-gcc-7.5.0-pufwwwg
----------------------------------------------------------------------------------------------------------------------------------------------------------
/home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/gcc-8.4.0-gcc-7.5.0-pufwwwg:
----------------------------------------------------------------------------------------------------------------------------------------------------------
whatis("The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Ada, and Go, as well as libraries for these languages.")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib64")
prepend_path("PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin")
prepend_path("MANPATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/share/man")
prepend_path("CMAKE_PREFIX_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/")
setenv("CC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gcc")
setenv("CXX","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/g++")
setenv("FC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
setenv("F77","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
help([[The GNU Compiler Collection includes front ends for C, C++, Objective-C,
Fortran, Ada, and Go, as well as libraries for these languages.
]])
Prevent some module files from being generated¶
Another common request at many sites is to avoid exposing software that
is only needed as an intermediate step when building a newer stack.
Let’s try to prevent the generation of
module files for anything that is compiled with gcc@7.5.0 (the OS provided compiler).
To do this you should add a blacklist keyword to ${SPACK_ROOT}/etc/spack/modules.yaml:
modules:
default:
tcl:
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
and regenerate the module files. This time we’ll pass the option
--delete-tree so that Spack will delete the existing module tree and
regenerate a new one, instead of overwriting the files in the existing
directory.
$ spack module tcl refresh --delete-tree -y
==> Regenerating tcl module files
$ module avail
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
autoconf-2.69-gcc-8.4.0-vtvkpes libxml2-2.9.13-gcc-8.4.0-ycmb6ld py-gast-0.5.3-gcc-8.4.0-5zmfno5
automake-1.16.5-gcc-8.4.0-62t26ck m4-1.4.19-gcc-8.4.0-cv6tp6u py-numpy-1.22.4-gcc-8.4.0-7wyqab4
berkeley-db-18.1.40-gcc-8.4.0-johvuo3 mpich-4.0.2-gcc-8.4.0-6vy27u3 py-pip-21.3.1-gcc-8.4.0-hcixple
bzip2-1.0.8-gcc-8.4.0-jd4qgnl ncurses-6.2-gcc-8.4.0-o3zj6m3 py-ply-3.11-gcc-8.4.0-a6oqnnp
cmake-3.23.1-gcc-8.4.0-ag23oxs netlib-lapack-3.10.1-gcc-8.4.0-tvolw2r py-pybind11-2.8.1-gcc-8.4.0-v2ltwp2
diffutils-3.8-gcc-8.4.0-3lphb6j netlib-scalapack-2.2.0-gcc-8.4.0-2wlv7e4 py-pythran-0.11.0-gcc-8.4.0-uy2pjua
expat-2.4.8-gcc-8.4.0-gdftkwk netlib-scalapack-2.2.0-gcc-8.4.0-ck7ppoo py-scipy-1.8.1-gcc-8.4.0-bk4orou
findutils-4.9.0-gcc-8.4.0-hxs6igk netlib-scalapack-2.2.0-gcc-8.4.0-tacocwd py-setuptools-59.4.0-gcc-8.4.0-wovl75y
gdbm-1.19-gcc-8.4.0-eyzftkv netlib-scalapack-2.2.0-gcc-8.4.0-yxm6ejy py-wheel-0.37.0-gcc-8.4.0-6p3qaxv
gettext-0.21-gcc-8.4.0-yxcscic ninja-1.10.2-gcc-8.4.0-3igl6tj python-3.9.12-gcc-8.4.0-bxqohdj
hwloc-2.7.1-gcc-8.4.0-27dpmmo numactl-2.0.14-gcc-8.4.0-a3lmunk readline-8.1-gcc-8.4.0-lety7xd
libbsd-0.11.5-gcc-8.4.0-v2foqu3 openblas-0.3.20-gcc-8.4.0-ew72qgy sqlite-3.38.5-gcc-8.4.0-fs4yqym
libedit-3.1-20210216-gcc-8.4.0-riidlo4 openmpi-4.1.3-gcc-8.4.0-c4md4py tar-1.34-gcc-8.4.0-auxqpps
libevent-2.1.12-gcc-8.4.0-vhrgro6 openssh-9.0p1-gcc-8.4.0-2nsdyqm util-linux-uuid-2.37.4-gcc-8.4.0-sgf54vj
libfabric-1.14.1-gcc-8.4.0-sbpqoci openssl-1.1.1o-gcc-8.4.0-bj2jnt7 util-macros-1.19.3-gcc-8.4.0-kf4wzxd
libffi-3.4.2-gcc-8.4.0-qqvp57p perl-5.34.1-gcc-8.4.0-yycipnr xz-5.2.5-gcc-8.4.0-zukecls
libiconv-1.16-gcc-8.4.0-nbhph73 pigz-2.7-gcc-8.4.0-4ocehhg yaksa-0.2-gcc-8.4.0-vx5fw3m
libmd-1.0.4-gcc-8.4.0-xr5qbzs pkgconf-1.8.0-gcc-8.4.0-ymaijtn zlib-1.2.12-gcc-8.4.0-rlo3go7
libpciaccess-0.16-gcc-8.4.0-4omfqev pmix-4.1.2-gcc-8.4.0-6ufltz3 zstd-1.5.2-gcc-8.4.0-cdbbbci
libsigsegv-2.13-gcc-8.4.0-uqf72xt py-beniget-0.4.1-gcc-8.4.0-zolqn3v
libtool-2.4.7-gcc-8.4.0-r4hwigw py-cython-0.29.30-gcc-8.4.0-zwkgtqx
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
if you look closely you’ll see though that we went too far in
blacklisting modules: the module for gcc@8.4.0 disappeared as it was
bootstrapped with gcc@7.5.0. To specify exceptions to the blacklist
rules you can use whitelist:
modules:
default:
tcl:
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
whitelist rules always have precedence over blacklist rules. If you regenerate the modules again:
$ spack module tcl refresh -y
==> Regenerating tcl module files
you’ll see that now the module for gcc@8.4.0 has reappeared:
$ module avail gcc-8.4.0-gcc-7.5.0-pufwwwg
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
gcc-8.4.0-gcc-7.5.0-pufwwwg
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
An additional feature that you can leverage to unclutter the environment is to skip the generation of module files for implicitly installed packages. In this case you only need to add the following line:
modules:
default:
tcl:
blacklist_implicits: true
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
to modules.yaml and regenerate the module file tree as above.
Change module file naming¶
The next step in making module files more user-friendly is to
improve their naming scheme.
To reduce the length of the hash or remove it altogether you can
use the hash_length keyword in the configuration file:
modules:
default:
tcl:
hash_length: 0
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
If you try to regenerate the module files now you will get an error:
$ spack module tcl refresh --delete-tree -y
==> Error: Name clashes detected in module files:
file: /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/netlib-scalapack-2.2.0-gcc-8.4.0
spec: netlib-scalapack@2.2.0%gcc@8.4.0~ipo~pic+shared build_type=Release patches=072b006,1c9ce5f arch=linux-ubuntu18.04-x86_64
spec: netlib-scalapack@2.2.0%gcc@8.4.0~ipo~pic+shared build_type=Release patches=072b006,1c9ce5f arch=linux-ubuntu18.04-x86_64
spec: netlib-scalapack@2.2.0%gcc@8.4.0~ipo~pic+shared build_type=Release patches=072b006,1c9ce5f arch=linux-ubuntu18.04-x86_64
spec: netlib-scalapack@2.2.0%gcc@8.4.0~ipo~pic+shared build_type=Release patches=072b006,1c9ce5f arch=linux-ubuntu18.04-x86_64
==> Error: Operation aborted
Note
We try to check for errors up front!
In Spack we check for errors upfront whenever possible, so don’t worry about your module files: as a name clash was detected nothing has been changed on disk.
The problem here is that without the hashes the four different flavors of
netlib-scalapack map to the same module file name. We can change how
the names are formatted to differentiate them:
modules:
default:
tcl:
hash_length: 0
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
conflict:
- '{name}'
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
projections:
all: '{name}/{version}-{compiler.name}-{compiler.version}'
netlib-scalapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}-{^mpi.name}'
^python^lapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}'
As you can see it is possible to specify rules that apply only to a
restricted set of packages using anonymous specs
like ^mpi^lapack. Here we declare a conflict between any two modules
with the same name, so they cannot be loaded together. We also format the
names of modules according to compiler, compiler version, and MPI version
using the spec format syntax.
This allows us to match specs by their dependencies, and format them
based on their DAGs.
$ spack module tcl refresh --delete-tree -y
==> Regenerating tcl module files
$ module avail
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
autoconf/2.69-gcc-8.4.0 libtool/2.4.7-gcc-8.4.0 py-cython/0.29.30-gcc-8.4.0
automake/1.16.5-gcc-8.4.0 libxml2/2.9.13-gcc-8.4.0 py-gast/0.5.3-gcc-8.4.0
berkeley-db/18.1.40-gcc-8.4.0 m4/1.4.19-gcc-8.4.0 py-numpy/1.22.4-gcc-8.4.0-openblas
bzip2/1.0.8-gcc-8.4.0 mpich/4.0.2-gcc-8.4.0 py-pip/21.3.1-gcc-8.4.0
cmake/3.23.1-gcc-8.4.0 ncurses/6.2-gcc-8.4.0 py-ply/3.11-gcc-8.4.0
diffutils/3.8-gcc-8.4.0 netlib-lapack/3.10.1-gcc-8.4.0 py-pybind11/2.8.1-gcc-8.4.0
expat/2.4.8-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-netlib-lapack-mpich py-pythran/0.11.0-gcc-8.4.0-openblas
findutils/4.9.0-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-netlib-lapack-openmpi py-scipy/1.8.1-gcc-8.4.0-openblas
gcc/8.4.0-gcc-7.5.0 netlib-scalapack/2.2.0-gcc-8.4.0-openblas-mpich py-setuptools/59.4.0-gcc-8.4.0
gdbm/1.19-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-openblas-openmpi (D) py-wheel/0.37.0-gcc-8.4.0
gettext/0.21-gcc-8.4.0 ninja/1.10.2-gcc-8.4.0 python/3.9.12-gcc-8.4.0
hwloc/2.7.1-gcc-8.4.0 numactl/2.0.14-gcc-8.4.0 readline/8.1-gcc-8.4.0
libbsd/0.11.5-gcc-8.4.0 openblas/0.3.20-gcc-8.4.0 sqlite/3.38.5-gcc-8.4.0
libedit/3.1-20210216-gcc-8.4.0 openmpi/4.1.3-gcc-8.4.0 tar/1.34-gcc-8.4.0
libevent/2.1.12-gcc-8.4.0 openssh/9.0p1-gcc-8.4.0 util-linux-uuid/2.37.4-gcc-8.4.0
libfabric/1.14.1-gcc-8.4.0 openssl/1.1.1o-gcc-8.4.0 util-macros/1.19.3-gcc-8.4.0
libffi/3.4.2-gcc-8.4.0 perl/5.34.1-gcc-8.4.0 xz/5.2.5-gcc-8.4.0
libiconv/1.16-gcc-8.4.0 pigz/2.7-gcc-8.4.0 yaksa/0.2-gcc-8.4.0
libmd/1.0.4-gcc-8.4.0 pkgconf/1.8.0-gcc-8.4.0 zlib/1.2.12-gcc-8.4.0
libpciaccess/0.16-gcc-8.4.0 pmix/4.1.2-gcc-8.4.0 zstd/1.5.2-gcc-8.4.0
libsigsegv/2.13-gcc-8.4.0 py-beniget/0.4.1-gcc-8.4.0
Where:
D: Default Module
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
Note
The conflict directive is Tcl-specific and can’t be used in the
lmod section of the configuration file.
Add custom environment modifications¶
At many sites it is customary to set an environment variable in a
package’s module file that points to the folder in which the package
is installed. You can achieve this with Spack by adding an
environment directive to the configuration file:
modules:
default:
tcl:
hash_length: 0
naming_scheme: '{name}/{version}-{compiler.name}-{compiler.version}'
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
conflict:
- '{name}'
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
projections:
all: '{name}/{version}-{compiler.name}-{compiler.version}'
netlib-scalapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}-{^mpi.name}'
^python^lapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}'
Under the hood Spack uses the format() API to substitute
tokens in either environment variable names or values. There are two caveats though:
- The set of allowed tokens in variable names is restricted to
name,version,compiler,compiler.name,compiler.version,architecture - Any token expanded in a variable name is made uppercase, but other than that case sensitivity is preserved
Regenerating the module files results in something like:
$ spack module tcl refresh -y
==> Regenerating tcl module files
$ module show gcc
----------------------------------------------------------------------------------------------------------------------------------------------------------
/home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/gcc/8.4.0-gcc-7.5.0:
----------------------------------------------------------------------------------------------------------------------------------------------------------
whatis("The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Ada, and Go, as well as libraries for these languages.")
conflict("gcc")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/lib64")
prepend_path("PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin")
prepend_path("MANPATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/share/man")
prepend_path("CMAKE_PREFIX_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/")
setenv("CC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gcc")
setenv("CXX","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/g++")
setenv("FC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
setenv("F77","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl/bin/gfortran")
setenv("'GCC_ROOT'","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-7.5.0/gcc-8.4.0-pufwwwg4qlpjsgg6oy5yzk7hpgi5kdkl")
help([[The GNU Compiler Collection includes front ends for C, C++, Objective-C,
Fortran, Ada, and Go, as well as libraries for these languages.
]])
As you can see, the gcc module has the environment variable GCC_ROOT set.
Sometimes it’s also useful to apply environment modifications selectively and target
only certain packages. You can for instance apply modifications to the
openmpi module as follows:
modules:
default:
tcl:
hash_length: 0
naming_scheme: '{name}/{version}-{compiler.name}-{compiler.version}'
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
conflict:
- '{name}'
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmi2
OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
projections:
all: '{name}/{version}-{compiler.name}-{compiler.version}'
netlib-scalapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}-{^mpi.name}'
^python^lapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}'
This time we will be more selective and regenerate only the openmpi module file:
$ spack module tcl refresh -y openmpi
==> Regenerating tcl module files
$ module show openmpi
----------------------------------------------------------------------------------------------------------------------------------------------------------
/home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64/openmpi/4.1.3-gcc-8.4.0:
----------------------------------------------------------------------------------------------------------------------------------------------------------
whatis("An open source Message Passing Interface implementation.")
conflict("openmpi")
prepend_path("LD_LIBRARY_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/lib")
prepend_path("PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/bin")
prepend_path("MANPATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/share/man")
prepend_path("PKG_CONFIG_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/lib/pkgconfig")
prepend_path("CMAKE_PREFIX_PATH","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/")
setenv("MPICC","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/bin/mpicc")
setenv("MPICXX","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/bin/mpic++")
setenv("MPIF77","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/bin/mpif77")
setenv("MPIF90","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza/bin/mpif90")
setenv("'OPENMPI_ROOT'","/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/openmpi-4.1.3-c4md4pybhcksh7fvpi32fm4lysvoqjza")
setenv("SLURM_MPI_TYPE","pmi2")
setenv("OMPI_MCA_btl_openib_warn_default_git_prefix","0")
help([[An open source Message Passing Interface implementation. The Open MPI
Project is an open source Message Passing Interface implementation that
is developed and maintained by a consortium of academic, research, and
industry partners. Open MPI is therefore able to combine the expertise,
technologies, and resources from all across the High Performance
Computing community in order to build the best MPI library available.
Open MPI offers advantages for system and software vendors, application
developers and computer science researchers.
]])
Autoload dependencies¶
Spack can also generate module files that contain code to load the
dependencies automatically. You can, for instance generate python
modules that load their dependencies by adding the autoload
directive and assigning it the value direct:
modules:
default:
tcl:
verbose: True
hash_length: 0
naming_scheme: '{name}/{version}-{compiler.name}-{compiler.version}'
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
conflict:
- '{name}'
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
gcc:
environment:
set:
CC: gcc
CXX: g++
FC: gfortran
F90: gfortran
F77: gfortran
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmi2
OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
projections:
all: '{name}/{version}-{compiler.name}-{compiler.version}'
netlib-scalapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}-{^mpi.name}'
^python^lapack: '{name}/{version}-{compiler.name}-{compiler.version}-{^lapack.name}'
^python:
autoload: direct
and regenerating the module files for every package that depends on python:
$ spack module tcl refresh -y ^python
==> Regenerating tcl module files
and will contain code to autoload all the dependencies:
$ module load py-scipy
Autoloading openblas/0.3.20-gcc-8.4.0
Autoloading py-numpy/1.22.4-gcc-8.4.0-openblas
Autoloading py-setuptools/59.4.0-gcc-8.4.0
Autoloading python/3.9.12-gcc-8.4.0
Autoloading python/3.9.12-gcc-8.4.0
Autoloading py-pybind11/2.8.1-gcc-8.4.0
Autoloading py-pythran/0.11.0-gcc-8.4.0-openblas
Autoloading py-beniget/0.4.1-gcc-8.4.0
Autoloading py-gast/0.5.3-gcc-8.4.0
Autoloading py-gast/0.5.3-gcc-8.4.0
Autoloading py-ply/3.11-gcc-8.4.0
Autoloading python/3.9.12-gcc-8.4.0
In case messages are unwanted during the autoload procedure, it will be
sufficient to omit the line setting verbose: True in the configuration file above.
Hierarchical Module Files¶
So far we worked with non-hierarchical module files, i.e. with module files
that are all generated in the same root directory and don’t attempt to
dynamically modify the MODULEPATH. This results in a flat module structure where
all the software is visible at the same time:
$ module avail
----------------------------------------------- /home/spack/spack/share/spack/modules/linux-ubuntu18.04-x86_64 -----------------------------------------------
autoconf/2.69-gcc-8.4.0 libtool/2.4.7-gcc-8.4.0 py-cython/0.29.30-gcc-8.4.0
automake/1.16.5-gcc-8.4.0 libxml2/2.9.13-gcc-8.4.0 py-gast/0.5.3-gcc-8.4.0
berkeley-db/18.1.40-gcc-8.4.0 m4/1.4.19-gcc-8.4.0 py-numpy/1.22.4-gcc-8.4.0-openblas
bzip2/1.0.8-gcc-8.4.0 mpich/4.0.2-gcc-8.4.0 py-pip/21.3.1-gcc-8.4.0
cmake/3.23.1-gcc-8.4.0 ncurses/6.2-gcc-8.4.0 py-ply/3.11-gcc-8.4.0
diffutils/3.8-gcc-8.4.0 netlib-lapack/3.10.1-gcc-8.4.0 py-pybind11/2.8.1-gcc-8.4.0
expat/2.4.8-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-netlib-lapack-mpich py-pythran/0.11.0-gcc-8.4.0-openblas
findutils/4.9.0-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-netlib-lapack-openmpi py-scipy/1.8.1-gcc-8.4.0-openblas
gcc/8.4.0-gcc-7.5.0 netlib-scalapack/2.2.0-gcc-8.4.0-openblas-mpich py-setuptools/59.4.0-gcc-8.4.0
gdbm/1.19-gcc-8.4.0 netlib-scalapack/2.2.0-gcc-8.4.0-openblas-openmpi (D) py-wheel/0.37.0-gcc-8.4.0
gettext/0.21-gcc-8.4.0 ninja/1.10.2-gcc-8.4.0 python/3.9.12-gcc-8.4.0
hwloc/2.7.1-gcc-8.4.0 numactl/2.0.14-gcc-8.4.0 readline/8.1-gcc-8.4.0
libbsd/0.11.5-gcc-8.4.0 openblas/0.3.20-gcc-8.4.0 sqlite/3.38.5-gcc-8.4.0
libedit/3.1-20210216-gcc-8.4.0 openmpi/4.1.3-gcc-8.4.0 tar/1.34-gcc-8.4.0
libevent/2.1.12-gcc-8.4.0 openssh/9.0p1-gcc-8.4.0 util-linux-uuid/2.37.4-gcc-8.4.0
libfabric/1.14.1-gcc-8.4.0 openssl/1.1.1o-gcc-8.4.0 util-macros/1.19.3-gcc-8.4.0
libffi/3.4.2-gcc-8.4.0 perl/5.34.1-gcc-8.4.0 xz/5.2.5-gcc-8.4.0
libiconv/1.16-gcc-8.4.0 pigz/2.7-gcc-8.4.0 yaksa/0.2-gcc-8.4.0
libmd/1.0.4-gcc-8.4.0 pkgconf/1.8.0-gcc-8.4.0 zlib/1.2.12-gcc-8.4.0
libpciaccess/0.16-gcc-8.4.0 pmix/4.1.2-gcc-8.4.0 zstd/1.5.2-gcc-8.4.0
libsigsegv/2.13-gcc-8.4.0 py-beniget/0.4.1-gcc-8.4.0
Where:
D: Default Module
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
This layout is quite simple to deploy, but you can see from the above snippet that nothing prevents users from loading incompatible sets of modules:
$ module purge
$ module load netlib-lapack openblas
$ module list
Currently Loaded Modules:
1) netlib-lapack/3.10.1-gcc-8.4.0 2) openblas/0.3.20-gcc-8.4.0
Even if conflicts directives are carefully placed in module files, they:
- won’t enforce a consistent environment, but will just report an error
- need constant updates, for instance as soon as a new compiler or MPI library is installed
Hierarchical module files try to
overcome these shortcomings by showing at start-up only a restricted view of what is
available on the system: more specifically only the software that has been installed with
OS provided compilers. Among this software there will be other - usually more recent - compilers
that, once loaded, will prepend new directories to MODULEPATH unlocking all the software
that was compiled with them. This “unlocking” idea can then be extended arbitrarily to
virtual dependencies, as we’ll see in the following section.
Core/Compiler/MPI¶
The most widely used hierarchy is the so called Core/Compiler/MPI where, on top
of the compilers, different MPI libraries also unlock software linked to them.
There are just a few steps needed to adapt the modules.yaml file we used previously:
- enable the
lmodfile generator- change the
tcltag tolmod- remove the
tclspecificconflictdirective- declare which compilers are considered
core_compilers- remove the
mpirelated suffixes in projections (as they will be substituted by hierarchies)
After these modifications your configuration file should look like:
modules:
default:
enable::
- lmod
lmod:
core_compilers:
- 'gcc@7.5.0'
hierarchy:
- mpi
hash_length: 0
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmi2
OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
projections:
all: '{name}/{version}'
^lapack: '{name}/{version}-{^lapack.name}'
Note
- Double colon in configuration files
- The double colon after
enableis intentional and it serves the purpose of overriding the default list of enabled generators so that onlylmodwill be active (see Overriding entire sections for more details).
The directive core_compilers accepts a list of compilers. Everything built
using these compilers will create a module in the Core part of the hierarchy,
which is the entry point for hierarchical module files. It is
common practice to put the OS provided compilers in the list and only build common utilities
and other compilers with them.
If we now regenerate the module files:
$ spack module lmod refresh --delete-tree -y
==> Regenerating lmod module files
and update MODULEPATH to point to the Core:
$ module purge
$ module unuse $HOME/spack/share/spack/modules/linux-ubuntu18.04-x86_64
$ module use $HOME/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core
asking for the available modules will return:
$ module avail
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
Unsurprisingly, the only visible module is gcc. Loading that we’ll unlock
the Compiler part of the hierarchy:
$ module load gcc
$ module avail
------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/gcc/8.4.0 --------------------------------------------
autoconf/2.69 hwloc/2.7.1 libtool/2.4.7 openssh/9.0p1 py-pip/21.3.1 tar/1.34
automake/1.16.5 libbsd/0.11.5 libxml2/2.9.13 openssl/1.1.1o py-ply/3.11 util-linux-uuid/2.37.4
berkeley-db/18.1.40 libedit/3.1-20210216 m4/1.4.19 perl/5.34.1 py-pybind11/2.8.1 util-macros/1.19.3
bzip2/1.0.8 libevent/2.1.12 mpich/4.0.2 pigz/2.7 py-pythran/0.11.0-openblas xz/5.2.5
cmake/3.23.1 libfabric/1.14.1 ncurses/6.2 pkgconf/1.8.0 py-scipy/1.8.1-openblas yaksa/0.2
diffutils/3.8 libffi/3.4.2 netlib-lapack/3.10.1 pmix/4.1.2 py-setuptools/59.4.0 zlib/1.2.12
expat/2.4.8 libiconv/1.16 ninja/1.10.2 py-beniget/0.4.1 py-wheel/0.37.0 zstd/1.5.2
findutils/4.9.0 libmd/1.0.4 numactl/2.0.14 py-cython/0.29.30 python/3.9.12
gdbm/1.19 libpciaccess/0.16 openblas/0.3.20 py-gast/0.5.3 readline/8.1
gettext/0.21 libsigsegv/2.13 openmpi/4.1.3 py-numpy/1.22.4-openblas sqlite/3.38.5
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0 (L)
Where:
L: Module is loaded
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
The same holds true also for the MPI part, that you can enable by loading
either mpich or openmpi. Let’s start by loading mpich:
$ module load mpich
$ module avail
--------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/mpich/4.0.2-6vy27u3/gcc/8.4.0 ----------------------------------
netlib-scalapack/2.2.0-netlib-lapack netlib-scalapack/2.2.0-openblas (D)
------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/gcc/8.4.0 --------------------------------------------
autoconf/2.69 libedit/3.1-20210216 ncurses/6.2 (L) py-beniget/0.4.1 readline/8.1
automake/1.16.5 libevent/2.1.12 netlib-lapack/3.10.1 py-cython/0.29.30 sqlite/3.38.5
berkeley-db/18.1.40 libfabric/1.14.1 (L) ninja/1.10.2 py-gast/0.5.3 tar/1.34
bzip2/1.0.8 libffi/3.4.2 numactl/2.0.14 py-numpy/1.22.4-openblas util-linux-uuid/2.37.4
cmake/3.23.1 libiconv/1.16 (L) openblas/0.3.20 py-pip/21.3.1 util-macros/1.19.3
diffutils/3.8 libmd/1.0.4 openmpi/4.1.3 py-ply/3.11 xz/5.2.5 (L)
expat/2.4.8 libpciaccess/0.16 (L) openssh/9.0p1 py-pybind11/2.8.1 yaksa/0.2 (L)
findutils/4.9.0 libsigsegv/2.13 openssl/1.1.1o py-pythran/0.11.0-openblas zlib/1.2.12 (L)
gdbm/1.19 libtool/2.4.7 perl/5.34.1 py-scipy/1.8.1-openblas zstd/1.5.2
gettext/0.21 libxml2/2.9.13 (L) pigz/2.7 py-setuptools/59.4.0
hwloc/2.7.1 (L) m4/1.4.19 pkgconf/1.8.0 py-wheel/0.37.0
libbsd/0.11.5 mpich/4.0.2 (L) pmix/4.1.2 python/3.9.12
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0 (L)
Where:
D: Default Module
L: Module is loaded
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
$ module load openblas netlib-scalapack/2.2.0-openblas
$ module list
Currently Loaded Modules:
1) gcc/8.4.0 4) xz/5.2.5 7) ncurses/6.2 10) yaksa/0.2 13) netlib-scalapack/2.2.0-openblas
2) libpciaccess/0.16 5) zlib/1.2.12 8) hwloc/2.7.1 11) mpich/4.0.2
3) libiconv/1.16 6) libxml2/2.9.13 9) libfabric/1.14.1 12) openblas/0.3.20
At this point we can showcase the improved consistency that a hierarchical layout provides over a non-hierarchical one:
$ export LMOD_AUTO_SWAP=yes
$ module load openmpi
Lmod is automatically replacing "mpich/4.0.2" with "openmpi/4.1.3".
Due to MODULEPATH changes, the following have been reloaded:
1) netlib-scalapack/2.2.0-openblas
Lmod took care of swapping the MPI provider for us, and it also substituted the
netlib-scalapack module to conform to the change in the MPI.
In this way we can’t accidentally pull-in two different MPI providers at the
same time or load a module file for a package linked to openmpi when mpich is also loaded.
Consistency for compilers and MPI is ensured by the tool.
Add LAPACK to the hierarchy¶
The hierarchy just shown is already a great improvement over non-hierarchical layouts,
but it still has an asymmetry: LAPACK providers cover the same semantic role
as MPI providers, but yet they are not part of the hierarchy.
To be more practical, this means that although we have gained an improved consistency in
our environment when it comes to MPI, we still have the same problems as we had before
for LAPACK implementations:
$ module list
Currently Loaded Modules:
1) gcc/8.4.0 4) libiconv/1.16 7) libxml2/2.9.13 10) numactl/2.0.14 13) openssh/9.0p1 16) openmpi/4.1.3
2) openblas/0.3.20 5) xz/5.2.5 8) ncurses/6.2 11) libedit/3.1-20210216 14) libevent/2.1.12 17) netlib-scalapack/2.2.0-openblas
3) libpciaccess/0.16 6) zlib/1.2.12 9) hwloc/2.7.1 12) openssl/1.1.1o 15) pmix/4.1.2
$ module avail
-------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/openmpi/4.1.3-c4md4py/gcc/8.4.0 ---------------------------------
netlib-scalapack/2.2.0-netlib-lapack netlib-scalapack/2.2.0-openblas (L,D)
------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/gcc/8.4.0 --------------------------------------------
autoconf/2.69 libedit/3.1-20210216 (L) ncurses/6.2 (L) py-beniget/0.4.1 readline/8.1
automake/1.16.5 libevent/2.1.12 (L) netlib-lapack/3.10.1 py-cython/0.29.30 sqlite/3.38.5
berkeley-db/18.1.40 libfabric/1.14.1 ninja/1.10.2 py-gast/0.5.3 tar/1.34
bzip2/1.0.8 libffi/3.4.2 numactl/2.0.14 (L) py-numpy/1.22.4-openblas util-linux-uuid/2.37.4
cmake/3.23.1 libiconv/1.16 (L) openblas/0.3.20 (L) py-pip/21.3.1 util-macros/1.19.3
diffutils/3.8 libmd/1.0.4 openmpi/4.1.3 (L) py-ply/3.11 xz/5.2.5 (L)
expat/2.4.8 libpciaccess/0.16 (L) openssh/9.0p1 (L) py-pybind11/2.8.1 yaksa/0.2
findutils/4.9.0 libsigsegv/2.13 openssl/1.1.1o (L) py-pythran/0.11.0-openblas zlib/1.2.12 (L)
gdbm/1.19 libtool/2.4.7 perl/5.34.1 py-scipy/1.8.1-openblas zstd/1.5.2
gettext/0.21 libxml2/2.9.13 (L) pigz/2.7 py-setuptools/59.4.0
hwloc/2.7.1 (L) m4/1.4.19 pkgconf/1.8.0 py-wheel/0.37.0
libbsd/0.11.5 mpich/4.0.2 pmix/4.1.2 (L) python/3.9.12
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0 (L)
Where:
D: Default Module
L: Module is loaded
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
$ module load netlib-scalapack/2.2.0-netlib-lapack
The following have been reloaded with a version change:
1) netlib-scalapack/2.2.0-openblas => netlib-scalapack/2.2.0-netlib-lapack
$ module list
Currently Loaded Modules:
1) gcc/8.4.0 4) libiconv/1.16 7) libxml2/2.9.13 10) numactl/2.0.14 13) openssh/9.0p1 16) openmpi/4.1.3
2) openblas/0.3.20 5) xz/5.2.5 8) ncurses/6.2 11) libedit/3.1-20210216 14) libevent/2.1.12 17) netlib-lapack/3.10.1
3) libpciaccess/0.16 6) zlib/1.2.12 9) hwloc/2.7.1 12) openssl/1.1.1o 15) pmix/4.1.2 18) netlib-scalapack/2.2.0-netlib-lapack
Hierarchies that are deeper than Core/Compiler/MPI are
probably still considered “unusual” or “impractical” at many sites, mainly because
module files are written manually and keeping track of the combinations
among multiple providers quickly becomes quite involved.
For instance, having both MPI and LAPACK in the hierarchy
means we must classify software into one of four categories:
- Software that doesn’t depend on
MPIorLAPACK- Software that depends only on
MPI- Software that depends only on
LAPACK- Software that depends on both
to decide when to show it to the user. The situation becomes more involved as the number of virtual dependencies in the hierarchy increases.
We can take advantage of the DAG that Spack maintains for the installed software and solve this combinatorial problem in a clean and automated way. In some sense Spack’s ability to manage this combinatorial complexity makes deeper hierarchies feasible.
Coming back to our example, let’s add lapack to the hierarchy and
remove the remaining suffix projection for lapack:
modules:
default:
enable::
- lmod
lmod:
core_compilers:
- 'gcc@7.5.0'
hierarchy:
- mpi
- lapack
hash_length: 0
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmi2
OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
projections:
all: '{name}/{version}'
After module files have been regenerated as usual:
$ module purge
$ spack module lmod refresh --delete-tree -y
==> Regenerating lmod module files
we can see that now we have additional components in the hierarchy:
$ module load gcc
Lmod is automatically replacing "openblas/0.3.20" with "netlib-lapack/3.10.1".
Inactive Modules:
1) netlib-scalapack/2.2.0-netlib-lapack 2) openblas
$ module load openblas
Lmod is automatically replacing "netlib-lapack/3.10.1" with "openblas/0.3.20".
Activating Modules:
1) openblas/0.3.20
$ module avail
-------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/openmpi/4.1.3-c4md4py/openblas/0.3.20-ew72qgy/gcc/8.4.0 ---------------------
netlib-scalapack/2.2.0
------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/openblas/0.3.20-ew72qgy/gcc/8.4.0 --------------------------------
py-numpy/1.22.4 py-pythran/0.11.0 py-scipy/1.8.1
------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/gcc/8.4.0 --------------------------------------------
autoconf/2.69 gettext/0.21 libpciaccess/0.16 (L) numactl/2.0.14 (L) py-beniget/0.4.1 readline/8.1
automake/1.16.5 hwloc/2.7.1 (L) libsigsegv/2.13 openblas/0.3.20 (L) py-cython/0.29.30 sqlite/3.38.5
berkeley-db/18.1.40 libbsd/0.11.5 libtool/2.4.7 openmpi/4.1.3 (L) py-gast/0.5.3 tar/1.34
bzip2/1.0.8 libedit/3.1-20210216 (L) libxml2/2.9.13 (L) openssh/9.0p1 (L) py-pip/21.3.1 util-linux-uuid/2.37.4
cmake/3.23.1 libevent/2.1.12 (L) m4/1.4.19 openssl/1.1.1o (L) py-ply/3.11 util-macros/1.19.3
diffutils/3.8 libfabric/1.14.1 mpich/4.0.2 perl/5.34.1 py-pybind11/2.8.1 xz/5.2.5 (L)
expat/2.4.8 libffi/3.4.2 ncurses/6.2 (L) pigz/2.7 py-setuptools/59.4.0 yaksa/0.2
findutils/4.9.0 libiconv/1.16 (L) netlib-lapack/3.10.1 pkgconf/1.8.0 py-wheel/0.37.0 zlib/1.2.12 (L)
gdbm/1.19 libmd/1.0.4 ninja/1.10.2 pmix/4.1.2 (L) python/3.9.12 zstd/1.5.2
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0 (L)
Where:
L: Module is loaded
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
$ module load openmpi
$ module avail
-------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/openmpi/4.1.3-c4md4py/openblas/0.3.20-ew72qgy/gcc/8.4.0 ---------------------
netlib-scalapack/2.2.0
------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/openblas/0.3.20-ew72qgy/gcc/8.4.0 --------------------------------
py-numpy/1.22.4 py-pythran/0.11.0 py-scipy/1.8.1
------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/gcc/8.4.0 --------------------------------------------
autoconf/2.69 gettext/0.21 libpciaccess/0.16 (L) numactl/2.0.14 (L) py-beniget/0.4.1 readline/8.1
automake/1.16.5 hwloc/2.7.1 (L) libsigsegv/2.13 openblas/0.3.20 (L) py-cython/0.29.30 sqlite/3.38.5
berkeley-db/18.1.40 libbsd/0.11.5 libtool/2.4.7 openmpi/4.1.3 (L) py-gast/0.5.3 tar/1.34
bzip2/1.0.8 libedit/3.1-20210216 (L) libxml2/2.9.13 (L) openssh/9.0p1 (L) py-pip/21.3.1 util-linux-uuid/2.37.4
cmake/3.23.1 libevent/2.1.12 (L) m4/1.4.19 openssl/1.1.1o (L) py-ply/3.11 util-macros/1.19.3
diffutils/3.8 libfabric/1.14.1 mpich/4.0.2 perl/5.34.1 py-pybind11/2.8.1 xz/5.2.5 (L)
expat/2.4.8 libffi/3.4.2 ncurses/6.2 (L) pigz/2.7 py-setuptools/59.4.0 yaksa/0.2
findutils/4.9.0 libiconv/1.16 (L) netlib-lapack/3.10.1 pkgconf/1.8.0 py-wheel/0.37.0 zlib/1.2.12 (L)
gdbm/1.19 libmd/1.0.4 ninja/1.10.2 pmix/4.1.2 (L) python/3.9.12 zstd/1.5.2
---------------------------------------------- /home/spack/spack/share/spack/lmod/linux-ubuntu18.04-x86_64/Core ----------------------------------------------
gcc/8.4.0 (L)
Where:
L: Module is loaded
If the avail list is too long consider trying:
"module --default avail" or "ml -d av" to just list the default modules.
"module overview" or "ml ov" to display the number of modules for each name.
Use "module spider" to find all possible modules and extensions.
Use "module keyword key1 key2 ..." to search for all possible modules matching any of the "keys".
Both MPI and LAPACK providers will now benefit from the same safety features:
$ module load py-numpy netlib-scalapack
Activating Modules:
1) netlib-scalapack/2.2.0
$ module load mpich
Lmod is automatically replacing "openmpi/4.1.3" with "mpich/4.0.2".
Due to MODULEPATH changes, the following have been reloaded:
1) netlib-scalapack/2.2.0
$ module load netlib-lapack
Lmod is automatically replacing "openblas/0.3.20" with "netlib-lapack/3.10.1".
Inactive Modules:
1) bzip2/1.0.8 3) gdbm/1.19 5) libbsd/0.11.5 7) libmd/1.0.4 9) py-numpy 11) python/3.9.12 13) sqlite/3.38.5 15) util-linux-uuid/2.37.4
2) expat/2.4.8 4) gettext/0.21 6) libffi/3.4.2 8) pigz/2.7 10) py-setuptools/59.4.0 12) readline/8.1 14) tar/1.34 16) zstd/1.5.2
Due to MODULEPATH changes, the following have been reloaded:
1) netlib-scalapack/2.2.0
Because we only compiled py-numpy with openblas the module
is made inactive when we switch the LAPACK provider. The user
environment is now consistent by design!
Working with Templates¶
As briefly mentioned in the introduction, Spack uses Jinja2 to generate each individual module file. This means that you have all of its flexibility and power when it comes to customizing what gets generated!
Module file templates¶
The templates that Spack uses to generate module files are stored in the
share/spack/templates/module directory within the Spack prefix, and
they all share the same common structure. Usually, they start with a
header that identifies the type of module being generated. In the case of
hierarchical module files it’s:
-- -*- lua -*-
-- Module file created by spack (https://github.com/spack/spack) on {{ timestamp }}
--
-- {{ spec.short_spec }}
--
The statements within double curly brackets {{ ... }} denote
expressions
that will be evaluated and substituted at module generation time.
The rest of the file is then divided into
blocks
that can be overridden or extended by users, if need be.
Control structures
, delimited by {% ... %},
are also permitted in the template language:
{% block environment %}
{% for command_name, cmd in environment_modifications %}
{% if command_name == 'PrependPath' %}
prepend_path("{{ cmd.name }}", "{{ cmd.value }}", "{{ cmd.separator }}")
{% elif command_name == 'AppendPath' %}
append_path("{{ cmd.name }}", "{{ cmd.value }}", "{{ cmd.separator }}")
{% elif command_name == 'RemovePath' %}
remove_path("{{ cmd.name }}", "{{ cmd.value }}", "{{ cmd.separator }}")
{% elif command_name == 'SetEnv' %}
setenv("{{ cmd.name }}", "{{ cmd.value }}")
{% elif command_name == 'UnsetEnv' %}
unsetenv("{{ cmd.name }}")
{% endif %}
{% endfor %}
{% endblock %}
The locations where Spack looks for templates are specified
in config.yaml:
projections:
all: "${ARCHITECTURE}/${COMPILERNAME}-${COMPILERVER}/${PACKAGE}-${VERSION}-${HASH}"
# install_tree can include an optional padded length (int or boolean)
# default is False (do not pad)
and can be extended by users to employ custom templates, as we’ll see next.
Extend the default templates¶
Let’s assume one of our software is protected by group membership: allowed users belong to the same linux group, and access is granted at group level. Wouldn’t it be nice if people that are not yet entitled to use it could receive a helpful message at module load time that tells them who to contact in your organization to be inserted in the group?
To automate the generation of module files with such site-specific behavior
we’ll start by extending the list of locations where Spack looks for module
files. Let’s create the file ${SPACK_ROOT}/etc/spack/config.yaml with the content:
config:
template_dirs:
- $HOME/.spack/templates
This tells Spack to also search another location when looking for template files. Next, we need to create our custom template extension in the folder listed above:
{% extends "modules/modulefile.lua" %}
{% block footer %}
-- Access is granted only to specific groups
if not isDir("{{ spec.prefix }}") then
LmodError (
"You don't have the necessary rights to run \"{{ spec.name }}\".\n\n",
"\tPlease write an e-mail to 1234@foo.com if you need further information on how to get access to it.\n"
)
end
{% endblock %}
Let’s name this file group-restricted.lua. The line:
{% extends "modules/modulefile.lua" %}
tells Jinja2 that we are reusing the standard template for hierarchical module files. The section:
{% block footer %}
-- Access is granted only to specific groups
if not isDir("{{ spec.prefix }}") then
LmodError (
"You don't have the necessary rights to run \"{{ spec.name }}\".\n\n",
"\tPlease write an e-mail to 1234@foo.com if you need further information on how to get access to it.\n"
)
end
{% endblock %}
overrides the footer block.
Finally, we need to add a couple of lines in modules.yaml to tell Spack which specs
need to use the new custom template. For the sake of illustration let’s assume
it’s netlib-scalapack:
modules:
enable::
- lmod
lmod:
core_compilers:
- 'gcc@7.5.0'
hierarchy:
- mpi
- lapack
hash_length: 0
whitelist:
- gcc
blacklist:
- '%gcc@7.5.0'
- readline
all:
filter:
environment_blacklist:
- "C_INCLUDE_PATH"
- "CPLUS_INCLUDE_PATH"
- "LIBRARY_PATH"
environment:
set:
'{name}_ROOT': '{prefix}'
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmi2
OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
netlib-scalapack:
template: 'group-restricted.lua'
If we regenerate the module files one last time:
$ spack module lmod refresh -y netlib-scalapack
==> Regenerating lmod module files
we’ll find the following at the end of each netlib-scalapack module file:
-- Access is granted only to specific groups
if not isDir("/home/spack/spack/opt/spack/linux-ubuntu18.04-x86_64/gcc-8.4.0/netlib-scalapack-2.0.2-2p75lzqjbsnev7d2j2osgpkz7ib33oca") then
LmodError (
"You don't have the necessary rights to run \"netlib-scalapack\".\n\n",
"\tPlease write an e-mail to 1234@foo.com if you need further information on how to get access to it.\n"
)
end
and every user that doesn’t have access to the software will now be redirected to the right e-mail address where to ask for it!
Restore settings for future sections¶
For future sections of the tutorial, we will not use the gcc@8.4.0
compiler. Since it is currently the default compiler (our current
defualt is the most recent version of gcc available), we will remove
it now.
$ spack compiler rm gcc@8.4.0
This will ensure the rest of the tutorial goes smoothly for you.