Compiling on SPACK with custom dependencies
Spack bug reported
Problem: User’s report about NAMD lacking tcl + python.
Solution: Install NAMD with tcl + python
spack find -lvd namd
==> 2 installed packages.
-- linux-centos7-x86_64 / gcc@7.3.0 -----------------------------
7c5bwih namd@2.12 fftw=3 interface=none +mpi
gvgjuab ^charm@6.7.1 backend=mpi ~papi patches=92d507d8b72ac01f114f7772510049cc7656f93daeadef46e1f2b00ad8533d2b,e636c3f88a6944c87d910d4c8fdf25146b60f57e09228497a6cc01c7dbae9569 +shared+smp~tcp
hdjeffn ^openmpi@3.0.1~cuda fabrics= ~java~memchecker~pmi schedulers= ~sqlite3~thread_multiple~ucx+vt
7xxgxbg ^hwloc@1.11.9~cairo~cuda+libxml2+pci+shared
f5k35g4 ^libpciaccess@0.13.5
etonamb ^libxml2@2.9.4~python
f6q324m ^xz@5.2.3
zknfwan ^zlib@1.2.11+optimize+pic+shared
52qome7 ^numactl@2.0.11
wubl2of ^fftw@3.3.7+double+float~fma+long_double+mpi~openmp~pfft_patches~quad simd=avx,avx2,sse2
spack install --use-cache namd@2.12 %gcc@7.3.0 fftw=3 interface=python +mpi ^openmpi@3.0.0 %gcc@7.3.0~cuda fabrics=pmi,verbs ~java schedulers=slurm ~sqlite3~thread_multiple~ucx+vt ^hwloc@1.11.9~cairo~cuda+libxml2+pci+shared arch=linux-centos7-x86_64
spack module refresh --delete-tree -m tcl -y namd
==> Error: Name clashes detected in module files:
file: /root/spack/share/spack/modules/linux-centos7-x86_64/namd/2.12-gcc-7.3.0
spec: namd@2.12%gcc@7.3.0 fftw=3 interface=none +mpi arch=linux-centos7-x86_64
spec: namd@2.12%gcc@7.3.0 fftw=3 interface=python +mpi arch=linux-centos7-x86_64 `
cat /root/.spack/modules.yaml
modules:
tcl:
hash_length: 0
naming_scheme: '${PACKAGE}/${VERSION}-${COMPILERNAME}-${COMPILERVER}'
all:
suffixes:
^cuda: 'cuda'
namd:
suffixes:
'interface=python': 'tcl'
gromacs:
suffixes:
'~cuda~double+epyc~mpi~plumed+shared': epyc
spack module refresh --delete-tree -m tcl -y namd
module av
namd/2.12-gcc-7.3.0-tcl
namd/2.12-gcc-7.3.0