ZEN-30304/ZEN-31048: PKG/SPEC - expanse/0.17.3/gpu/b - User requested updated version of LAMMPS

[mkandes]

Original request can be found here: https://sdsc.zendesk.com/agent/tickets/30304

After deploying an initial spec into production for testing, another user found that OpenMP support is not included. This ticket can be found here: https://sdsc.zendesk.com/agent/tickets/31048

I was able to confirm the issue with OpenMP for both recently installed versions in expanse/0.17.3/gpu/b.

LAMMPS (10 Mar 2021)
  using 10 OpenMP thread(s) per MPI task
ERROR: Using suffix omp without USER-OMP package installed (src/src/lammps.cpp:843)
Last command: (unknown)
real 1.10
user 0.11
sys 0.16

LAMMPS (2 Aug 2023)
  using 10 OpenMP thread(s) per MPI task
ERROR: Package omp command without OPENMP package installed (src/src/input.cpp:1700)
Last command: package omp 10
real 0.88
user 0.07
sys 0.14

It seems like maybe both the +openmp and +user-openmp variants need to be enabled for OpenMP to be enabled. These are effectively the same codebase, so it's unclear why the Spack package does not properly account for this in its implementation. Something that may need to be fixed. For reference, here are the starting specs for both builds.

[mkandes@login02 ~]$ spack find -lvd lammps
==> 3 installed packages
-- linux-rocky8-cascadelake / [email protected] ------------------------
wgrzixt lammps@20230802+asphere+body+class2+colloid+compress+coreshell+cuda~cuda_mps+dipole~exceptions~ffmpeg+granular~ipo+jpeg+kim+kokkos+kspace~latte+lib+manybody+mc~meam+misc+mliap+molecule+mpi+mpiio~opencl+openmp+opt+peri+png+poems+python+qeq+replica+rigid+shock+snap+spin+srd~user-adios+user-atc+user-awpmd+user-bocs+user-cgsdk+user-colvars+user-diffraction+user-dpd+user-drude+user-eff+user-fep~user-h5md+user-lb+user-manifold+user-meamc+user-mesodpd+user-mesont+user-mgpt+user-misc+user-mofff~user-netcdf~user-omp+user-phonon~user-plumed+user-ptm+user-qtb+user-reaction+user-reaxc+user-sdpd+user-smd+user-smtbq+user-sph+user-tally+user-uef+user-yaff+voronoi build_type=RelWithDebInfo cuda_arch=70
blza2ps     [email protected]~dev
2q4yola         [email protected]~python
5a3xt3s             [email protected] libs=shared,static
5xho2dj             [email protected]~pic libs=shared,static
2c5fvip             [email protected]+optimize+pic+shared
aoih524     [email protected]~ipo build_type=RelWithDebInfo
7ahyh5v     [email protected]~mpi~openmp~pfft_patches precision=double,float
eqgx2bp     [email protected]~ipo build_type=RelWithDebInfo
phogmfw     [email protected]~aggressive_vectorization~compiler_warnings+cuda+cuda_constexpr+cuda_lambda+cuda_ldg_intrinsic~cuda_relocatable_device_code~cuda_uvm~debug~debug_bounds_check~debug_dualview_modify_check~deprecated_code~examples~explicit_instantiation~hpx~hpx_async_dispatch~hwloc~ipo~memkind~numactl~openmp+pic+profiling~profiling_load_print~pthread~qthread~rocm+serial+shared~sycl~tests~tuning+wrapper amdgpu_target=none build_type=RelWithDebInfo cuda_arch=70 std=14
7urw4af         [email protected]+mpi
gzzscfu             [email protected]~atomics+cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=70,80 fabrics=ucx schedulers=slurm
okiyq35                 [email protected]~cairo+cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared
x3u2rw4                     [email protected]
5jrknc3                     [email protected]~symlinks+termlib abi=none
ne2joyw                 [email protected]~openssl
73aggpy                 [email protected]
34rinp4                 [email protected] patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296
43uenl2                 [email protected]~docs+pmi_backwards_compatibility~restful
nflzb3l                 [email protected]~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc
msro2p7                 [email protected]~assertions~cm+cma+cuda+dc~debug+dm+gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=70,80
nefrbxp                     [email protected]
k7hbyv2                     [email protected]~ipo build_type=RelWithDebInfo
uwaulm2     [email protected]
a7krc3b     [email protected]
lsmegf6     [email protected]~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none
uasyy5n     [email protected]+bz2+ctypes+dbm~debug+libxml2+lzma~nis+optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tix~tkinter~ucs4+uuid+zlib patches=0d98e93189bc278fbc37a50ed7f183bd8aaf249a8e1670a465f0db6bb4f8cf87,4c2457325f2b608b1b6a2c63087df8c26e07db3e3d493caf36a56f0ecf6fb768,f2fd060afc4b4618fe8104c4c5d771f36dc55b1db5a4623785a4ea707ec72fb4
nlagguk         [email protected]~debug~pic+shared
5hqjubn         [email protected]+libbsd
c6r2tgf             [email protected]
v3ceevj                 [email protected]
zlcmcv5         [email protected]
57jahak             [email protected]
4mzhvmy         [email protected]+bzip2+curses+git~libunistring+libxml2+tar+xz
vlxqcge             [email protected]
zvema6a         [email protected] patches=26f26c6f29a7ce9bf370ad3ab2610f99365b4bdd7b82e7c31df41a3370d685c0
47xsvyk         [email protected]~docs certs=system
uqy7ybg         [email protected]+column_metadata+fts~functions~rtree
fjihfsz         [email protected]
w3k24sh     [email protected]+pic


-- linux-rocky8-skylake_avx512 / [email protected] ----------------------
ytjmvfx lammps@20210310+asphere+body+class2+colloid+compress+coreshell+cuda~cuda_mps+dipole~exceptions~ffmpeg+granular~ipo+jpeg+kim+kokkos+kspace~latte+lib+manybody+mc~meam+misc+mliap+molecule+mpi+mpiio~opencl+openmp+opt+peri+png+poems+python+qeq+replica+rigid+shock+snap+spin+srd~user-adios+user-atc+user-awpmd+user-bocs+user-cgsdk+user-colvars+user-diffraction+user-dpd+user-drude+user-eff+user-fep~user-h5md+user-lb+user-manifold+user-meamc+user-mesodpd+user-mesont+user-mgpt+user-misc+user-mofff~user-netcdf~user-omp+user-phonon+user-plumed+user-ptm+user-qtb+user-reaction+user-reaxc+user-sdpd+user-smd+user-smtbq+user-sph+user-tally+user-uef+user-yaff+voronoi build_type=RelWithDebInfo cuda_arch=70
yx5cxnu     [email protected]~dev
cctghrh         [email protected]~python
ksynfmj             [email protected] libs=shared,static
udmvado             [email protected]~pic libs=shared,static
7apv7tj             [email protected]+optimize+pic+shared
ygkbggs     [email protected]~ipo build_type=RelWithDebInfo
qfar473     [email protected]~mpi~openmp~pfft_patches precision=double,float
iiwtfrq     [email protected]~ipo build_type=RelWithDebInfo
jh4pw54     [email protected]~aggressive_vectorization~compiler_warnings+cuda+cuda_constexpr+cuda_lambda+cuda_ldg_intrinsic~cuda_relocatable_device_code~cuda_uvm~debug~debug_bounds_check~debug_dualview_modify_check~deprecated_code~examples~explicit_instantiation~hpx~hpx_async_dispatch~hwloc~ipo~memkind~numactl~openmp+pic+profiling~profiling_load_print~pthread~qthread~rocm+serial+shared~sycl~tests~tuning+wrapper amdgpu_target=none build_type=RelWithDebInfo cuda_arch=70 std=14
hxjlokx         [email protected]+mpi
v2ei3ge             [email protected]~atomics+cuda~cxx~cxx_exceptions~gpfs~internal-hwloc~java+legacylaunchers+lustre~memchecker+pmi+pmix+romio~rsh~singularity+static+vt+wrapper-rpath cuda_arch=70 fabrics=ucx schedulers=slurm
7evhgqy                 [email protected]~cairo+cuda~gl~libudev+libxml2~netloc~nvml~opencl+pci~rocm+shared
dusortv                     [email protected]
fj4m6bg                     [email protected]~symlinks+termlib abi=none
wgoayfz                 [email protected]+openssl
um4do2r                     [email protected]~docs certs=system
dfynryt                 [email protected]
gpjef7m                 [email protected] patches=4e1d78cbbb85de625bad28705e748856033eaafab92a66dffd383a3d7e00cc94,62fc8a8bf7665a60e8f4c93ebbd535647cebf74198f7afafec4c085a8825c006,ff37630df599cfabf0740518b91ec8daaf18e8f288b19adaae5364dc1f6b2296
gl4mdry                 [email protected]~docs+pmi_backwards_compatibility~restful
mctz53r                 [email protected]~gtk~hdf5~hwloc~mariadb~pmix+readline~restd sysconfdir=PREFIX/etc
fkguskk                 [email protected]~assertions~cm+cma+cuda+dc~debug+dm+gdrcopy+ib-hw-tm~java~knem~logging+mlx5-dv+optimizations~parameter_checking+pic+rc~rocm+thread_multiple+ud~xpmem cuda_arch=70
ntvmzwk                     [email protected]
53wlz3i                     [email protected]~ipo build_type=RelWithDebInfo
zne4hoj     [email protected]
3trf423     [email protected]
n4ay3co     [email protected]~bignuma~consistent_fpcsr~ilp64+locking+pic+shared threads=none
5u64glq     [email protected]+gsl+mpi+shared arrayfire=none optional_modules=all
gfpesxa         [email protected]~external-cblas
nmsf2rf     [email protected]+bz2+ctypes+dbm~debug+libxml2+lzma~nis~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tix~tkinter~ucs4+uuid+zlib patches=0d98e93189bc278fbc37a50ed7f183bd8aaf249a8e1670a465f0db6bb4f8cf87,4c2457325f2b608b1b6a2c63087df8c26e07db3e3d493caf36a56f0ecf6fb768,f2fd060afc4b4618fe8104c4c5d771f36dc55b1db5a4623785a4ea707ec72fb4
zg6j6o4         [email protected]~debug~pic+shared
2pgh5u7         [email protected]+libbsd
efhliq2             [email protected]
wvibiuk                 [email protected]
glugi6a         [email protected]
6wqnjhx             [email protected]
iap64mm         [email protected]+bzip2+curses+git~libunistring+libxml2+tar+xz
p7jtkdm             [email protected]
w6bcjqa         [email protected] patches=26f26c6f29a7ce9bf370ad3ab2610f99365b4bdd7b82e7c31df41a3370d685c0
mezd2bx         [email protected]+column_metadata+fts~functions~rtree
fajrrs3         [email protected]
4pcy3u7     [email protected]+pic

I will attempt to enable OpenMP by rebuilding lammps@20230802 with +user-omp enabled, keeping +openmp on as well.