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UCL-RITS
Install Request: CP2K v2023.1 (latest version) [IN05824831]
Download from: https://github.com/cp2k/cp2k/releases/
Request is initially for Young and for CPU and GPU versions.
The latest CP2K needs a more recent version of OpenMPI than we currently have - 4.1.4. This means we will need to use Spack to build CP2K.
A test build using Spack, GCC 12.x and OpenMPI 4.1.4 is under way but not completed.
It looks like Spack doesn't yet include version 2023.1. Here is the output from running;
spack info cp2k
in my test Spack site:
MakefilePackage: cp2k
Description:
CP2K is a quantum chemistry and solid state physics software package
that can perform atomistic simulations of solid state, liquid,
molecular, periodic, material, crystal, and biological systems
Homepage: https://www.cp2k.org
Preferred version:
2022.1 https://github.com/cp2k/cp2k/releases/download/v2022.1.0/cp2k-2022.1.tar.bz2
Safe versions:
master [git] https://github.com/cp2k/cp2k.git on branch master
2022.1 https://github.com/cp2k/cp2k/releases/download/v2022.1.0/cp2k-2022.1.tar.bz2
9.1 https://github.com/cp2k/cp2k/releases/download/v9.1.0/cp2k-9.1.tar.bz2
8.2 https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2
8.1 https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1.tar.bz2
7.1 https://github.com/cp2k/cp2k/releases/download/v7.1.0/cp2k-7.1.tar.bz2
6.1 https://github.com/cp2k/cp2k/releases/download/v6.1.0/cp2k-6.1.tar.bz2
5.1 https://github.com/cp2k/cp2k/releases/download/v5.1.0/cp2k-5.1.tar.bz2
4.1 https://github.com/cp2k/cp2k/releases/download/v4.1.0/cp2k-4.1.tar.bz2
3.0 https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2
Deprecated versions:
None
Variants:
Name [Default] When Allowed values Description
======================= ========== ==================== =======================
build_system [makefile] -- makefile Build systems supported
by the package
cosma [off] -- on, off Use COSMA for p?gemm
cuda [off] -- on, off Build with CUDA
cuda_arch [none] [+cuda] none, 32, 75, 11, CUDA architecture
72, 87, 70, 30, 86,
53, 13, 21, 60, 12,
37, 52, 62, 89, 80,
10, 90, 50, 20, 35,
61
cuda_arch_35_k20x [off] [+cuda] on, off CP2K (resp. DBCSR) has
specific parameter sets
for different GPU
models. Enable this
when building with
cuda_arch=35 for a K20x
instead of a K40
cuda_blas [off] [@:7+cuda] on, off Use CUBLAS for general
matrix operations in
DBCSR
cuda_fft [off] [+cuda] on, off Use CUDA also for FFTs
in the PW part of CP2K
elpa [off] [@8.3:] on, off Enable optimised
diagonalisation
routines from ELPA
libint [on] -- on, off Use libint, required
for HFX (and possibly
others)
libvori [off] -- on, off Enable support for
Voronoi integration and
BQB compression
libxc [on] -- on, off Support additional
functionals via libxc
lmax [5] -- 4, 5, 6, 7 Maximum supported
angular momentum (HFX
and others)
mpi [on] -- on, off Enable MPI support
openmp [on] -- on, off Enable OpenMP support
pexsi [off] -- on, off Enable the alternative
PEXSI methodfor density
matrix evaluation
plumed [off] -- on, off Enable PLUMED support
sirius [off] -- on, off Enable planewave
electronic structure
calculations via SIRIUS
smm [libxsmm] -- libxsmm, libsmm, Library for small
blas matrix multiplications
spglib [off] -- on, off Enable support for
spglib
Build Dependencies:
amdfftw
blas
cosma
cray-fftw
cray-libsci
cuda
elpa
fftw
fftw-api
lapack
libint
libvori
libxc
libxsmm
mpi
openblas
pexsi
pkgconfig
plumed
py-numpy
python
scalapack
sirius
spglib
wannier90
Link Dependencies:
amdfftw
blas
cosma
cray-fftw
cray-libsci
cuda
elpa
fftw
fftw-api
lapack
libint
libxc
libxsmm
mpi
openblas
pexsi
plumed
scalapack
sirius
spglib
Run Dependencies:
None
Building CP2K 2022.1 with all options set to defaults in my test Spack site using:
spack install -v cp2k %[email protected] 2>&1 | tee cp2k_CPU-build.log
This errored while downloading the CP2K source after a couple of hours:
==> Installing cp2k-2022.1-66m334dgfaw7j6evl3c4dihsb5t7p4gc
==> No binary for cp2k-2022.1-66m334dgfaw7j6evl3c4dihsb5t7p4gc found: installing from source
==> Cannot find version 2022.1 in url_list
==> Error: FetchError: All fetchers failed for spack-stage-cp2k-2022.1-66m334dgfaw7j6evl3c4dihsb5t7p4gc
/lustre/scratch/ccaabaa/apps/spack-test/spack/lib/spack/spack/package_base.py:1448, in do_fetch:
1445
1446 self.stage.create()
1447 err_msg = None if not self.manual_download else self.download_instr
>> 1448 start_time = time.time()
1449 self.stage.fetch(mirror_only, err_msg=err_msg)
1450 self._fetch_time = time.time() - start_time
1451
After some investigation it appears that Spack is using the wrong URL for the 2022.1 source code download. It has:
https://github.com/cp2k/cp2k/releases/download/v2022.1.0/cp2k-2022.1.tar.bz2
This is the location reported by the spack info cp2k command but the actual locating is:
https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
v2022.1 instead of v2022.1.0.
I've used:
spack edit cp2k
to make a change to CP2K's package.py as follows:
homepage = "https://www.cp2k.org"
url = "https://github.com/cp2k/cp2k/releases/download/v3.0.0/cp2k-3.0.tar.bz2"
changed to:
homepage = "https://www.cp2k.org"
url = "https://github.com/cp2k/cp2k/releases/download/v3.0/cp2k-3.0.tar.bz2"
Now running:
spack info cp2k
shows:
Preferred version:
2022.1 https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
for version 2022.1 which is now the correct URL.
I'm re-running my build and it has downloaded the CP2K source code this time.
Running:
spack find --deps cp2k
shows:
-- linux-rhel7-cascadelake / [email protected] -------------------------
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ca-certificates-mozilla@2022-10-11
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==> 1 installed package
Just checking: Is this version now available? I can't find it under beta-modules yet.
@cschran No, this version will be in our first Spack deployment of packages, but we need to build the rest of the initial set of packages alongside this one.
